<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.46757"
                        y3="0.02081"
                        z3="-0.10997"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.83212"
                        y3="-1.56503"
                        z3="0.46815"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4692"
                        y3="1.16029"
                        z3="-0.10834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22688"
                        y3="1.60092"
                        z3="-1.58136"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.04184"
                        y3="2.37633"
                        z3="0.68397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66083"
                        y3="2.84513"
                        z3="-1.66738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.25669"
                        y3="3.68426"
                        z3="0.52165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84805"
                        y3="0.6003"
                        z3="0.46625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00551"
                        y3="4.02944"
                        z3="-0.94812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6841"
                        y3="-0.58434"
                        z3="1.24516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8001"
                        y3="0.36189"
                        z3="-0.70651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50361"
                        y3="-1.88197"
                        z3="1.09022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61921"
                        y3="-0.93362"
                        z3="-0.87648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48018"
                        y3="-0.57584"
                        z3="-0.09569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46116"
                        y3="1.22648"
                        z3="1.5292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72918"
                        y3="-1.00899"
                        z3="0.43059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6530"
                        y3="-2.80581"
                        z3="0.33519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7036"
                        y3="0.78042"
                        z3="2.06092"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.91249"
                        y3="-1.35505"
                        z3="-1.1564"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.33396"
                        y3="-0.30718"
                        z3="1.52113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.38514"
                        y3="-2.15663"
                        z3="-0.12041"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.55346"
                        y3="-2.45628"
                        z3="-1.66667"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.81406"
                        y3="-2.86325"
                        z3="-1.14733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.22643"
                        y3="0.77363"
                        z3="-2.16011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2007"
                        y3="1.80465"
                        z3="-2.07246"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.08345"
                        y3="2.55453"
                        z3="0.34701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.12066"
                        y3="2.12063"
                        z3="1.75703"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.84979"
                        y3="3.09786"
                        z3="-2.72718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.65315"
                        y3="2.63186"
                        z3="-1.22155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.71066"
                        y3="3.61264"
                        z3="1.06166"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.81414"
                        y3="4.5074"
                        z3="1.00819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.65286"
                        y3="4.92334"
                        z3="-1.01714"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.94314"
                        y3="4.29898"
                        z3="-1.44988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2053"
                        y3="0.10529"
                        z3="1.94395"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.69859"
                        y3="-0.83298"
                        z3="1.69539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.64038"
                        y3="0.83158"
                        z3="-1.70265"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.3749"
                        y3="1.08745"
                        z3="-0.08781"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.91677"
                        y3="-2.62417"
                        z3="0.5061"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.68736"
                        y3="-2.31986"
                        z3="2.09401"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.61364"
                        y3="-0.68451"
                        z3="-1.30326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.10739"
                        y3="-1.60855"
                        z3="-1.59616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.02166"
                        y3="2.10811"
                        z3="2.00033"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.21025"
                        y3="-3.59279"
                        z3="-0.29263"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.63742"
                        y3="-2.54082"
                        z3="-0.08231"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.83255"
                        y3="-3.22368"
                        z3="1.33886"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.1374"
                        y3="1.32506"
                        z3="2.89778"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.06763"
                        y3="-1.06897"
                        z3="-1.55403"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.28918"
                        y3="-0.65666"
                        z3="1.90723"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.34544"
                        y3="-2.45527"
                        z3="0.29603"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.10602"
                        y3="-3.03539"
                        z3="-2.47174"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.30549"
                        y3="-3.73555"
                        z3="-1.57305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C21H28N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.23809999999986</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/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;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-1967.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=000210735.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000210735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 10 11 12 13 17 4 5 8 6 24 25 7 26 27 9 28 29 9 30 31 14 15 32 33 12 34 35 13 36 37 38 39 40 41 16 19 18 42 20 21 43 44 45 20 46 22 47 48 23 49 23 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.515 1.4998 1.4993 1.5008 1.5007 1.4937 1.5565 1.5603 1.5424 1.5308 1.1067 1.1095 1.5341 1.1092 1.1059 1.5328 1.1058 1.1086 1.5324 1.1102 1.1068 1.4487 1.3776 1.1058 1.1065 1.5425 1.1115 1.1116 1.5421 1.1129 1.1134 1.1119 1.1104 1.1104 1.1115 1.4229 1.4334 1.4231 1.092 1.4309 1.4321 1.0998 1.1016 1.1019 1.3681 1.0886 1.3726 1.0957 1.088 1.3711 1.0885 1.4228 1.088 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 9 9 28 5 5 5 9 9 30 3 3 14 6 6 6 7 7 32 1 1 1 12 12 34 1 1 1 13 13 36 2 2 2 10 10 38 2 2 2 11 11 40 8 8 16 8 8 18 14 14 20 2 2 2 43 43 44 15 15 20 14 14 22 16 16 18 16 16 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 11 11 13 17 17 4 5 8 5 8 8 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 14 15 15 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 16 19 19 18 42 42 20 21 21 43 44 45 44 45 45 20 46 46 22 47 47 18 48 48 23 49 49 23 50 50 22 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">113.4309 114.5208 108.8429 109.5521 110.3619 110.3483 108.331 110.175 106.8661 108.4862 108.8071 114.0313 111.9345 110.3069 109.5261 109.9158 109.5631 105.3845 115.0183 108.3976 109.7961 108.1499 109.6492 105.3664 110.7138 109.7984 109.8837 110.2554 110.0371 106.048 112.4021 109.8456 109.2556 109.3892 109.8941 105.8435 121.528 120.1661 118.3023 110.4379 110.1827 109.9973 110.0056 110.0671 106.0615 108.9877 112.6674 109.1592 109.6303 108.8755 107.4483 108.9545 108.9419 112.706 109.3989 109.5414 107.2455 109.5275 112.9789 108.1484 109.5043 109.1985 107.3967 109.2725 108.162 112.9548 109.242 109.6876 107.4419 119.1235 123.7508 117.1217 122.2998 121.3825 116.3108 120.2375 120.2447 119.5161 115.0865 108.9659 108.874 108.3924 108.3127 106.907 120.2662 118.5735 121.1597 121.7569 118.7437 119.4905 119.727 118.9469 121.3254 120.6886 118.474 120.8372 120.4993 120.6708 118.8295 119.6683 121.2072 119.1241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 14 14 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 8 8 19 19 8 8 16 16 8 8 42 42 14 14 21 21 14 14 20 20 15 15 46 46 14 14 47 47 16 16 49 49 19 19 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">4 5 8 4 5 8 12 34 35 12 34 35 13 36 37 13 36 37 10 38 39 10 38 39 11 40 41 11 40 41 43 44 45 43 44 45 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 14 15 14 15 14 15 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 16 19 16 19 18 42 18 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 20 21 20 21 22 47 22 47 20 46 20 46 18 48 18 48 23 49 23 49 16 48 16 48 23 50 23 50 22 51 22 51 21 51 21 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">174.3245 -67.1468 57.2384 -59.9017 58.627 -176.9878 -169.6722 68.4084 -50.8732 61.5845 -60.3349 -179.6165 169.921 50.6358 -68.2704 -61.9463 178.7684 59.8622 59.4684 -62.8875 178.378 -178.836 58.8081 -59.9264 -59.6912 -178.5161 62.6987 178.605 59.7801 -59.0051 -60.4779 177.5659 61.3041 60.7453 -61.2109 -177.4727 174.122 -63.1553 52.3991 54.5273 177.25 -67.1956 -70.0468 52.6759 168.2303 -168.1859 -47.0211 67.5943 -49.7525 71.4124 -173.9722 71.6639 -167.1713 -52.5559 54.3676 -126.332 -62.4037 116.8967 176.3578 -4.3418 -60.7435 177.2839 61.0119 176.3118 54.3393 -61.9328 60.958 -61.0145 -177.2866 50.2712 -71.7701 172.5383 -71.0285 166.9301 51.2386 174.5683 52.5269 -63.1646 58.3655 -179.9017 -63.3214 -179.9303 -58.1974 58.3828 -63.2998 58.4331 175.0133 -52.8348 -174.6722 68.8108 69.4651 -52.3723 -168.8893 -174.7398 63.4228 -53.0941 176.8496 -3.8964 -2.4634 176.7906 -177.4579 1.5479 1.8648 -179.1294 -60.3646 64.0415 -178.6228 63.376 -172.2178 -54.8821 -179.3408 -54.9347 62.401 60.9623 179.1135 -63.365 179.9626 -61.8862 55.6353 -62.7467 55.4045 172.926 1.4366 -179.0494 -177.8665 1.6475 179.3938 -1.6977 -1.3385 177.57 -0.1595 179.5701 -179.2127 0.5169 0.2711 179.9881 -179.2465 0.4705 -0.8628 179.253 178.6547 -1.2295 -0.9394 179.3505 179.3382 -0.3719 0.2057 179.9696 -178.6948 1.0691 -0.3165 179.9235 179.5648 -0.1951 0.65 -179.585 -179.1182 0.6468</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 17195 LenP2D= 54448.</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= 286 RedAO= T EigKep= 3.46D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 10 out of a maximum of 306</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="314">2.87997 2.80952 2.80387 2.80052 2.79649 2.78600 2.96602 2.97449 2.94891 2.92113 2.08232 2.09250 2.93590 2.09397 2.09236 2.91775 2.09243 2.09355 2.91944 2.08956 2.09467 2.75799 2.65086 2.09239 2.09801 2.90551 2.11100 2.08364 2.91358 2.08346 2.11214 2.11728 2.09140 2.09205 2.11986 2.75009 2.72193 2.69892 2.06321 2.70737 2.71318 2.11717 2.08868 2.08822 2.62889 2.07043 2.63950 2.06406 2.07226 2.63466 2.07299 2.70070 2.07123 2.07067 2.00204 2.06632 1.90130 1.92573 1.96528 1.96348 1.91355 1.91765 1.87590 1.87264 1.89713 1.98643 1.97385 1.92172 1.90301 1.92286 1.86956 1.86910 2.04556 1.84792 1.92235 1.86704 1.92147 1.84682 1.92865 1.90351 1.92266 1.92633 1.91606 1.86563 1.95834 1.93765 1.89645 1.88665 1.92381 1.85846 2.12972 2.10164 2.05164 1.92235 1.93341 1.90367 1.91996 1.91801 1.86557 1.92211 1.95277 1.90771 1.88943 1.90316 1.88776 1.91428 1.92556 1.96397 1.89024 1.88062 1.88717 1.92853 1.94663 1.89596 1.89551 1.91079 1.88575 1.93190 1.89681 1.94708 1.90735 1.89427 1.88557 2.08143 2.15989 2.04156 2.14546 2.09136 2.04636 2.09655 2.09435 2.09211 1.97834 1.91528 1.91360 1.88467 1.88389 1.88556 2.09606 2.08199 2.10507 2.12357 2.05560 2.10165 2.09226 2.07845 2.11234 2.11450 2.06561 2.10302 2.10888 2.08712 2.08710 2.08215 2.10375 2.09709 3.00420 -1.22499 0.94499 -0.99432 1.05968 -3.05353 -2.87188 1.30905 -0.78142 1.04927 -1.05299 3.13972 2.90613 0.82535 -1.28394 -1.04784 -3.12862 1.04529 0.98773 -1.12251 3.08413 -3.08571 1.08723 -0.98931 -0.99305 -3.08780 1.11825 3.07939 0.98463 -1.09250 -1.09391 3.08077 1.01240 1.09547 -1.01304 -3.08140 3.00653 -1.11714 0.92869 0.92464 3.08416 -1.15320 -1.23070 0.92881 2.97464 -2.89935 -0.81939 1.16962 -0.82010 1.25986 -3.03432 1.27939 -2.92383 -0.93482 0.99969 -2.16311 -1.07013 2.05026 3.12740 -0.03540 -1.07943 3.08327 1.04080 3.04487 0.92439 -1.11808 1.01763 -1.10285 3.13787 0.84423 -1.26906 2.97595 -1.22552 2.94438 0.90621 3.05887 0.94558 -1.09259 1.03231 -3.12278 -1.07405 3.13924 -1.01585 1.03288 -1.09183 1.03627 3.08500 -0.90709 -3.04314 1.19063 1.23530 -0.90075 -2.95017 -3.02316 1.12397 -0.92544 3.03929 -0.12996 -0.08167 3.03226 -3.06477 0.07947 0.05654 -3.08240 -1.02241 1.11799 -3.10989 1.11757 -3.02521 -0.96990 -3.11562 -0.97522 1.08009 1.02927 3.11770 -1.11304 3.13163 -1.06312 0.98932 -1.11403 0.97441 3.02685 0.04770 -3.11438 -3.06808 0.05302 3.12343 -0.09175 -0.04525 3.02277 0.00617 3.13549 -3.13801 -0.00869 0.01554 3.13959 -3.10559 0.01846 -0.02237 3.13107 3.09879 -0.03096 -0.04307 3.11641 3.11096 -0.01274 0.00583 3.13380 -3.06027 0.06771 -0.01848 -3.13923 3.11101 -0.00974 0.02717 -3.13518 -3.10080 0.02004</array>
                     </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">0.000229 0.000031 0.007364 0.001986</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">-7.136984e-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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 10 11 12 13 17 4 5 8 6 24 25 7 26 27 9 28 29 9 30 31 14 15 32 33 12 34 35 13 36 37 38 39 40 41 16 19 18 42 20 21 43 44 45 20 46 22 47 48 23 49 23 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.5241 1.4867 1.4837 1.482 1.4799 1.4743 1.5695 1.574 1.5605 1.5459 1.1019 1.1073 1.5537 1.108 1.1072 1.5441 1.1073 1.1078 1.5449 1.1057 1.1085 1.4594 1.4028 1.1072 1.1102 1.5375 1.1171 1.1026 1.5418 1.1025 1.1177 1.1204 1.1067 1.1071 1.1218 1.4553 1.4404 1.4282 1.0918 1.4327 1.4358 1.1204 1.1053 1.105 1.3912 1.0956 1.3968 1.0923 1.0966 1.3943 1.097 1.4292 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 9 9 28 5 5 5 9 9 30 3 3 14 6 6 6 7 7 32 1 1 1 12 12 34 1 1 1 13 13 36 2 2 2 10 10 38 2 2 2 11 11 40 8 8 16 8 8 18 14 14 20 2 2 2 43 43 44 15 15 20 14 14 22 16 16 18 16 16 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 11 11 13 17 17 4 5 8 5 8 8 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 14 15 15 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 16 19 19 18 42 42 20 21 21 43 44 45 44 45 45 20 46 46 22 47 47 18 48 48 23 49 49 23 50 50 22 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">114.7 118.4094 108.9388 110.3342 112.5999 112.4931 109.6395 109.9009 107.4519 107.2864 108.683 113.8363 113.0846 110.104 109.041 110.1812 107.1133 107.0915 117.1913 105.8839 110.1482 106.9773 110.0922 105.8108 110.5076 109.071 110.1554 110.3735 109.7751 106.8893 112.2019 111.0148 108.6653 108.0985 110.2259 106.4813 121.9959 120.4398 117.5531 110.1533 110.7792 109.0685 110.0034 109.8886 106.8868 110.1347 111.8912 109.2935 108.2473 109.0512 108.1602 109.6814 110.3228 112.5356 108.298 107.752 108.125 110.4909 111.5377 108.6246 108.6053 109.4879 108.0453 110.6925 108.6721 111.5653 109.286 108.5286 108.0366 119.2621 123.7402 116.9805 122.9219 119.8258 117.252 120.1187 119.9913 119.8798 113.3493 109.7371 109.6411 107.983 107.9383 108.0383 120.0964 119.2926 120.6072 121.67 117.7726 120.4234 119.8792 119.0875 121.0258 121.1525 118.3536 120.4904 120.8274 119.5801 119.5881 119.3021 120.5307 120.1567</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-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 =   -0.0001|-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 =    0.0002|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 14 14 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 8 8 19 19 8 8 16 16 8 8 42 42 14 14 21 21 14 14 20 20 15 15 46 46 14 14 47 47 16 16 49 49 19 19 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">4 5 8 4 5 8 12 34 35 12 34 35 13 36 37 13 36 37 10 38 39 10 38 39 11 40 41 11 40 41 43 44 45 43 44 45 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 14 15 14 15 14 15 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 16 19 16 19 18 42 18 42 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 20 21 20 21 22 47 22 47 20 46 20 46 18 48 18 48 23 49 23 49 16 48 16 48 23 50 23 50 22 51 22 51 21 51 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">172.1915 -70.1159 54.2404 -56.8929 60.7997 -174.844 -164.5279 75.0253 -44.7464 60.1169 -60.3298 179.8985 166.5107 47.2984 -73.5552 -60.0272 -179.2395 59.9069 56.5946 -64.3129 176.7116 -176.8075 62.2849 -56.6906 -56.8991 -176.9203 64.068 176.4435 56.4223 -62.5895 -62.6766 176.5166 58.0043 62.7564 -58.0503 -176.5627 172.3353 -63.9292 53.2908 53.0228 176.7582 -66.0218 -70.4829 53.2525 170.4725 -166.1922 -47.0166 66.9464 -47.0475 72.1281 -173.9089 73.2349 -167.5895 -53.6265 57.2458 -124.0056 -61.3236 117.425 179.1828 -2.0686 -61.844 176.6499 59.6274 174.463 52.9569 -64.0656 58.3084 -63.1978 179.7797 48.395 -72.6842 170.5361 -70.1962 168.7246 51.9449 175.2837 54.2045 -62.5751 59.1122 -178.9503 -61.5703 179.8448 -58.2177 59.1624 -62.5839 59.3536 176.7336 -51.9499 -174.346 68.2388 70.7932 -51.6028 -169.0181 -173.1987 64.4052 -53.01 174.1345 -7.4234 -4.6485 173.7935 -175.5941 4.566 3.2088 -176.6311 -58.5814 64.0563 -178.1789 64.0355 -173.3268 -55.5619 -178.5097 -55.872 61.8928 58.9681 178.6213 -63.7822 179.4177 -60.9291 56.6674 -63.8447 55.8084 173.4049 2.7211 -178.4444 -175.8251 3.0094 178.9608 -5.2314 -2.5643 173.2435 0.3632 179.6614 -179.793 -0.4949 0.8812 179.9 -177.9546 1.0642 -1.2699 179.4094 177.5674 -1.7533 -2.4568 178.5438 178.2544 -0.745 0.3237 179.5541 -175.3745 3.856 -1.0519 -179.8737 178.2544 -0.5675 1.549 -179.6246 -177.6814</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-1.467572"
                                 y3="0.020807"
                                 z3="-0.109971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.832117"
                                 y3="-1.565025"
                                 z3="0.468147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.469203"
                                 y3="1.160289"
                                 z3="-0.108344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.226882"
                                 y3="1.600918"
                                 z3="-1.581355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.041843"
                                 y3="2.376328"
                                 z3="0.68397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.660826"
                                 y3="2.845127"
                                 z3="-1.667379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.25669"
                                 y3="3.684261"
                                 z3="0.521653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.848054"
                                 y3="0.600303"
                                 z3="0.466254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.005509"
                                 y3="4.029441"
                                 z3="-0.948123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6841"
                                 y3="-0.584341"
                                 z3="1.245159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.800103"
                                 y3="0.361887"
                                 z3="-0.706505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.503607"
                                 y3="-1.881974"
                                 z3="1.090221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.619209"
                                 y3="-0.933623"
                                 z3="-0.876475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.480184"
                                 y3="-0.575843"
                                 z3="-0.095693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.461164"
                                 y3="1.226482"
                                 z3="1.529198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.72918"
                                 y3="-1.008985"
                                 z3="0.430592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.653004"
                                 y3="-2.805813"
                                 z3="0.335193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.703599"
                                 y3="0.780423"
                                 z3="2.060917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.912494"
                                 y3="-1.355045"
                                 z3="-1.156395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.333957"
                                 y3="-0.307181"
                                 z3="1.521133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.385137"
                                 y3="-2.156628"
                                 z3="-0.120414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.553457"
                                 y3="-2.45628"
                                 z3="-1.666665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.814055"
                                 y3="-2.863251"
                                 z3="-1.147325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.226434"
                                 y3="0.773631"
                                 z3="-2.160105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.200696"
                                 y3="1.804651"
                                 z3="-2.072462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.083452"
                                 y3="2.554531"
                                 z3="0.347011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.120658"
                                 y3="2.120627"
                                 z3="1.757025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.849791"
                                 y3="3.097858"
                                 z3="-2.727177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.653145"
                                 y3="2.631862"
                                 z3="-1.221549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.710658"
                                 y3="3.612642"
                                 z3="1.061657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.814136"
                                 y3="4.507404"
                                 z3="1.008192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.652858"
                                 y3="4.923335"
                                 z3="-1.017137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.943138"
                                 y3="4.298984"
                                 z3="-1.449884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.205299"
                                 y3="0.105286"
                                 z3="1.943948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.698587"
                                 y3="-0.832981"
                                 z3="1.695386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.640378"
                                 y3="0.831582"
                                 z3="-1.702654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.374904"
                                 y3="1.087449"
                                 z3="-0.087808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.916768"
                                 y3="-2.624166"
                                 z3="0.506095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.687363"
                                 y3="-2.31986"
                                 z3="2.094007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.61364"
                                 y3="-0.68451"
                                 z3="-1.303258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.107387"
                                 y3="-1.608545"
                                 z3="-1.596157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.02166"
                                 y3="2.108109"
                                 z3="2.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.210254"
                                 y3="-3.592787"
                                 z3="-0.292632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.637417"
                                 y3="-2.540816"
                                 z3="-0.082311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.832547"
                                 y3="-3.22368"
                                 z3="1.33886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.1374"
                                 y3="1.325057"
                                 z3="2.897783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.067628"
                                 y3="-1.068967"
                                 z3="-1.554033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.289175"
                                 y3="-0.656661"
                                 z3="1.907234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.345435"
                                 y3="-2.455274"
                                 z3="0.296029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.106023"
                                 y3="-3.035389"
                                 z3="-2.471735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.305486"
                                 y3="-3.735547"
                                 z3="-1.573046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H28N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.23809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3128813 0.2368422 0.1698036</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.90726 -9.90574 -9.90559 -9.90537 -9.90510 -9.90145 -9.89639 -9.89589 -9.89531 -9.89463 -9.89241 -9.89228 -9.88546 -9.88426 -9.88401 -9.88249 -9.88136 -9.88074 -0.84661 -0.81411 -0.79138 -0.75056 -0.73886 -0.70205 -0.67949 -0.67217 -0.66888 -0.66292 -0.64418 -0.62448 -0.57728 -0.56565 -0.55852 -0.55117 -0.54376 -0.53400 -0.51514 -0.49191 -0.47714 -0.45433 -0.44954 -0.43888 -0.43819 -0.41482 -0.40659 -0.40176 -0.39983 -0.39636 -0.38798 -0.38131 -0.37800 -0.36913 -0.36784 -0.36522 -0.35367 -0.34839 -0.34357 -0.33979 -0.33352 -0.32799 -0.32713 -0.31791 -0.31478 -0.30619 -0.30450 -0.29320 -0.29249 -0.28902 -0.28523 -0.27803 -0.27414 -0.26413 -0.25647 -0.25412 -0.24096 -0.21693 -0.18889 -0.16179 -0.15654</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.06025 -0.03270 -0.00206 0.05772 0.07376 0.08184 0.08460 0.09697 0.10024 0.10335 0.10704 0.11067 0.11515 0.11820 0.12121 0.12617 0.12937 0.13331 0.13616 0.13814 0.14459 0.15094 0.15270 0.15512 0.15906 0.16623 0.16853 0.17393 0.17879 0.18254 0.18302 0.18627 0.18856 0.19352 0.19660 0.20128 0.20560 0.21046 0.21400 0.21602 0.22021 0.22278 0.22813 0.23092 0.23704 0.24155 0.24356 0.24963 0.25154 0.25758 0.26067 0.26632 0.27242 0.28079 0.28994 0.29204 0.29860 0.30110 0.31107 0.31756 0.32271 0.32755 0.33360 0.33859 0.33956 0.34380 0.34647 0.35345 0.35885 0.36098 0.36759 0.37111 0.37485 0.37995 0.38737 0.39010 0.39457 0.39908 0.40223 0.40982 0.41312 0.42380 0.42744 0.43327 0.43656 0.44145 0.44263 0.45134 0.45322 0.46772 0.46890 0.47413 0.48943 0.50053 0.50545 0.50897 0.52476 0.53001 0.53684 0.54126 0.56573 0.57920 0.58088 0.58572 0.60128 0.61258 0.62457 0.62731 0.63586 0.63923 0.64765 0.66328 0.67228 0.68352 0.70307 0.72589 0.72918 0.73711 0.76033 0.77317 0.79425 0.80767 0.83943 0.84315 0.86447 0.89861 0.90302 0.90715 0.91458 0.91916 0.94108 0.94734 0.95238 0.96975 0.97326 0.98212 0.99683 1.00801 1.00973 1.02646 1.03199 1.04035 1.04885 1.05477 1.06140 1.07239 1.09001 1.09376 1.11384 1.12216 1.14165 1.15040 1.15897 1.16490 1.16797 1.17892 1.19441 1.19880 1.20223 1.22595 1.23572 1.24251 1.25822 1.27641 1.29854 1.30213 1.30707 1.32224 1.34757 1.37624 1.39536 1.43869 1.45494 1.50719 1.52486 1.53024 1.56281 1.58758 1.66989 22.33038 22.48851 22.51739 22.53906 22.58739 22.59191 22.59618 22.60903 22.62764 22.64114 22.65344 22.67417 22.69729 22.69899 22.70542 22.72221 22.72351 22.75263 22.77641 22.80929 22.83690 31.53917 31.61003</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="286">-13.98440 -13.98124 -9.93393 -9.91111 -9.91021 -9.90726 -9.90574 -9.90559 -9.90537 -9.90510 -9.90145 -9.89639 -9.89589 -9.89531 -9.89463 -9.89241 -9.89228 -9.88546 -9.88426 -9.88401 -9.88249 -9.88136 -9.88074 -0.84661 -0.81411 -0.79138 -0.75056 -0.73886 -0.70205 -0.67949 -0.67217 -0.66888 -0.66292 -0.64418 -0.62448 -0.57728 -0.56565 -0.55852 -0.55117 -0.54376 -0.53400 -0.51514 -0.49191 -0.47714 -0.45433 -0.44954 -0.43888 -0.43819 -0.41482 -0.40659 -0.40176 -0.39983 -0.39636 -0.38798 -0.38131 -0.37800 -0.36913 -0.36784 -0.36522 -0.35367 -0.34839 -0.34357 -0.33979 -0.33352 -0.32799 -0.32713 -0.31791 -0.31478 -0.30619 -0.30450 -0.29320 -0.29249 -0.28902 -0.28523 -0.27803 -0.27414 -0.26413 -0.25647 -0.25412 -0.24096 -0.21693 -0.18889 -0.16179 -0.15654 -0.06025 -0.03270 -0.00206 0.05772 0.07376 0.08184 0.08460 0.09697 0.10024 0.10335 0.10704 0.11067 0.11515 0.11820 0.12121 0.12617 0.12937 0.13331 0.13616 0.13814 0.14459 0.15094 0.15270 0.15512 0.15906 0.16623 0.16853 0.17393 0.17879 0.18254 0.18302 0.18627 0.18856 0.19352 0.19660 0.20128 0.20560 0.21046 0.21400 0.21602 0.22021 0.22278 0.22813 0.23092 0.23704 0.24155 0.24356 0.24963 0.25154 0.25758 0.26067 0.26632 0.27242 0.28079 0.28994 0.29204 0.29860 0.30110 0.31107 0.31756 0.32271 0.32755 0.33360 0.33859 0.33956 0.34380 0.34647 0.35345 0.35885 0.36098 0.36759 0.37111 0.37485 0.37995 0.38737 0.39010 0.39457 0.39908 0.40223 0.40982 0.41312 0.42380 0.42744 0.43327 0.43656 0.44145 0.44263 0.45134 0.45322 0.46772 0.46890 0.47413 0.48943 0.50053 0.50545 0.50897 0.52476 0.53001 0.53684 0.54126 0.56573 0.57920 0.58088 0.58572 0.60128 0.61258 0.62457 0.62731 0.63586 0.63923 0.64765 0.66328 0.67228 0.68352 0.70307 0.72589 0.72918 0.73711 0.76033 0.77317 0.79425 0.80767 0.83943 0.84315 0.86447 0.89861 0.90302 0.90715 0.91458 0.91916 0.94108 0.94734 0.95238 0.96975 0.97326 0.98212 0.99683 1.00801 1.00973 1.02646 1.03199 1.04035 1.04885 1.05477 1.06140 1.07239 1.09001 1.09376 1.11384 1.12216 1.14165 1.15040 1.15897 1.16490 1.16797 1.17892 1.19441 1.19880 1.20223 1.22595 1.23572 1.24251 1.25822 1.27641 1.29854 1.30213 1.30707 1.32224 1.34757 1.37624 1.39536 1.43869 1.45494 1.50719 1.52486 1.53024 1.56281 1.58758 1.66989 22.33038 22.48851 22.51739 22.53906 22.58739 22.59191 22.59618 22.60903 22.62764 22.64114 22.65344 22.67417 22.69729 22.69899 22.70542 22.72221 22.72351 22.75263 22.77641 22.80929 22.83690 31.53917 31.61003</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <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">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3323 0.1755 -0.2465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.1946 -132.2066 -135.8687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5981 7.0475 3.0211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4380 2.5500 -1.1121 -0.5981 7.0475 3.0211</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.3678 -27.3816 4.1912 14.3921 -33.2523 0.0650 19.6447 -5.0712 -5.0521 8.1964</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4776.7284 -3625.6812 -1257.2617 -161.3238 116.6190 -140.2068 42.0895 -35.6235 16.3361 -1316.5300 -1007.5389 -778.3405 0.2064 -52.3573 -27.5573</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.53456"
                                 y3="0.082118"
                                 z3="-0.077071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.823457"
                                 y3="-1.634614"
                                 z3="0.436918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.481758"
                                 y3="1.184044"
                                 z3="-0.096576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.21476"
                                 y3="1.632378"
                                 z3="-1.576784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.010008"
                                 y3="2.443651"
                                 z3="0.685574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.699911"
                                 y3="2.874548"
                                 z3="-1.678266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.22894"
                                 y3="3.773843"
                                 z3="0.499666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.834372"
                                 y3="0.584263"
                                 z3="0.489177">
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                              </property>
                           </atom>
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                                 y3="4.088971"
                                 z3="-0.988428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.743392"
                                 y3="-0.554158"
                                 z3="1.250292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.856259"
                                 y3="0.357649"
                                 z3="-0.692288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.514341"
                                 y3="-1.874583"
                                 z3="1.088848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.632737"
                                 y3="-0.962761"
                                 z3="-0.867785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.469997"
                                 y3="-0.596043"
                                 z3="-0.087582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.464183"
                                 y3="1.189324"
                                 z3="1.586989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.761876"
                                 y3="-1.029594"
                                 z3="0.423382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.634728"
                                 y3="-2.860712"
                                 z3="0.326712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.716107"
                                 y3="0.740778"
                                 z3="2.107899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.877331"
                                 y3="-1.395598"
                                 z3="-1.128796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.370632"
                                 y3="-0.336761"
                                 z3="1.519748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.416843"
                                 y3="-2.168829"
                                 z3="-0.155063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.534265"
                                 y3="-2.505637"
                                 z3="-1.66482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.825144"
                                 y3="-2.892919"
                                 z3="-1.189242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.213067"
                                 y3="0.797056"
                                 z3="-2.154226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.178428"
                                 y3="1.897534"
                                 z3="-2.05333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.040227"
                                 y3="2.619206"
                                 z3="0.317337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.110622"
                                 y3="2.209021"
                                 z3="1.76297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.892837"
                                 y3="3.095515"
                                 z3="-2.745964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.681971"
                                 y3="2.664702"
                                 z3="-1.210462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.743051"
                                 y3="3.739784"
                                 z3="1.025706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.810146"
                                 y3="4.594611"
                                 z3="0.965716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.684585"
                                 y3="4.986156"
                                 z3="-1.074798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.912933"
                                 y3="4.325476"
                                 z3="-1.503894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.320961"
                                 y3="0.105747"
                                 z3="1.942253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.764251"
                                 y3="-0.763236"
                                 z3="1.712168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.727674"
                                 y3="0.818255"
                                 z3="-1.685691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.483957"
                                 y3="1.042029"
                                 z3="-0.070321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.884011"
                                 y3="-2.586367"
                                 z3="0.496127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.692441"
                                 y3="-2.322328"
                                 z3="2.085168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.627084"
                                 y3="-0.747002"
                                 z3="-1.304049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.071051"
                                 y3="-1.613526"
                                 z3="-1.588461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.992957"
                                 y3="2.040762"
                                 z3="2.081947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.161367"
                                 y3="-3.65048"
                                 z3="-0.311552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.621716"
                                 y3="-2.617471"
                                 z3="-0.107273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.799128"
                                 y3="-3.28893"
                                 z3="1.332061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.157459"
                                 y3="1.261207"
                                 z3="2.965086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.139393"
                                 y3="-1.149511"
                                 z3="-1.443122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.343608"
                                 y3="-0.678857"
                                 z3="1.892335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.394312"
                                 y3="-2.466216"
                                 z3="0.2443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.048213"
                                 y3="-3.094355"
                                 z3="-2.451266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.333227"
                                 y3="-3.762039"
                                 z3="-1.621873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H28N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.23809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3047419 0.2341893 0.1666493</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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 17149 LenP2D= 54144.</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= 286 RedAO= T EigKep= 3.63D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51.</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">-924.835739609981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.968883598357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133143988377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.218947203599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250063605242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.218837564582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000109639018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.225336746156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006499181574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226320900138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000984153982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226371453570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050553432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226377454480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006000910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226160501383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000216953097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170220369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009718986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226168520596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001699773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170596600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002076004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170605710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170606276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170606535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.226170606547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-925.226170607</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">9.208421425272e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.209502024126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.333003540003e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267472 IEndB=      267472 NGot=   402653184 MDV=   402484435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484435 LenY=   402402198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.30731405e-01 6.90307481e-02 -9.69873879e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013581181 0.003679341 0.005667453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005860877 -0.013683556 -0.010268513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178720 -0.005432895 -0.003289036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922912 -0.004225255 -0.007271628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879169 -0.001207636 0.004067479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004224030 0.002043843 -0.005750555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037132 0.008456186 0.006764614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009550724 -0.001073700 -0.009589414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003494919 0.006573623 -0.001186752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006128347 -0.007729574 -0.005492116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005299969 -0.005695247 -0.006643399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006399360 0.009199325 0.007275313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006718322 0.008194740 0.009378305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011352755 0.003747733 -0.005023811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008348440 0.008549784 0.014741258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015817495 -0.004879257 0.007538213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005557391 0.013390726 0.009785940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005487997 0.012655069 0.008857901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015336425 0.012991072 -0.003699824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006429563 -0.012281931 -0.007365728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327934 0.007721239 0.010593240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007157473 -0.012205848 -0.005047480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003489180 -0.010686942 -0.011840108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377777 0.002748739 0.002327598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610968 0.004349966 0.001415263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753080 -0.000450212 -0.001522625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231623 -0.000354726 0.001019665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477224 0.000028900 -0.001389039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629434 0.000415676 0.000682009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258160 0.003747692 -0.004664322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070208 0.000890128 0.000650374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727696 0.001228745 0.000459938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002282110 -0.001151848 -0.001243636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002905822 0.000475685 -0.000109821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964992 0.001248101 -0.003000191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295101 -0.004966996 0.005276211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420988 -0.002274957 0.001509038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937037 -0.000752281 -0.004214397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608872 0.001038285 -0.001682992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128365 -0.000470371 0.001496563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664357 -0.003253607 -0.000468199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191508 -0.003679543 0.000155502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006590970 -0.005716293 -0.006485031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927407 0.000543464 -0.002058171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629233 -0.001431218 0.002105706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650399 0.001802908 0.003806807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002258420 -0.002497523 0.004685156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005053191 -0.001975872 0.001947420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004815177 -0.001412462 0.002392949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003118685 -0.001880146 -0.003996999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423151 -0.004351073 -0.001296130</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015817495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005793015</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235563687445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235586381046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022693602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235587806065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001425019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235584911896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002894169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592285552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007373656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235591035003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001250549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592580559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001545556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592588172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592588351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592588485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235592588466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-925.235592588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.202754563302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.176483153961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.316796317389e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267472 IEndB=      267472 NGot=   402653184 MDV=   402484435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484435 LenY=   402402198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T18:41:26.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H28N2)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.1331728 0.095428 -0.0680691</array>
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                        id="a21"
                        x3="3.41684344"
                        y3="-2.16882915"
                        z3="-0.1550629"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5342649"
                        y3="-2.50563727"
                        z3="-1.66481978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.82514387"
                        y3="-2.89291871"
                        z3="-1.18924201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.21306728"
                        y3="0.7970561"
                        z3="-2.15422635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17842846"
                        y3="1.8975341"
                        z3="-2.05333004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04022699"
                        y3="2.6192056"
                        z3="0.31733719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.11062197"
                        y3="2.20902146"
                        z3="1.76296975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.89283718"
                        y3="3.09551531"
                        z3="-2.74596364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.68197142"
                        y3="2.66470216"
                        z3="-1.21046185"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.74305084"
                        y3="3.73978383"
                        z3="1.02570621"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.8101455"
                        y3="4.59461118"
                        z3="0.96571556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.68458487"
                        y3="4.98615641"
                        z3="-1.07479848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.91293251"
                        y3="4.32547615"
                        z3="-1.50389352"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.32096077"
                        y3="0.1057465"
                        z3="1.94225285"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.76425144"
                        y3="-0.76323574"
                        z3="1.71216777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.72767419"
                        y3="0.81825481"
                        z3="-1.68569051"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.48395686"
                        y3="1.04202865"
                        z3="-0.07032099"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.88401055"
                        y3="-2.58636681"
                        z3="0.49612698"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.69244077"
                        y3="-2.32232789"
                        z3="2.08516831"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.62708442"
                        y3="-0.74700166"
                        z3="-1.30404857"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.07105112"
                        y3="-1.61352559"
                        z3="-1.58846128"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.99295673"
                        y3="2.04076174"
                        z3="2.0819474"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.16136677"
                        y3="-3.6504804"
                        z3="-0.31155211"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.62171622"
                        y3="-2.617471"
                        z3="-0.10727341"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.79912815"
                        y3="-3.28893034"
                        z3="1.33206053"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.15745901"
                        y3="1.2612067"
                        z3="2.96508566"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.13939314"
                        y3="-1.14951093"
                        z3="-1.44312225"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.34360842"
                        y3="-0.678857"
                        z3="1.89233534"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.39431175"
                        y3="-2.46621642"
                        z3="0.24430048"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.04821284"
                        y3="-3.09435466"
                        z3="-2.45126628"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.33322734"
                        y3="-3.76203909"
                        z3="-1.62187259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.23809999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H28N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-1.53456"
                        y3="0.08212"
                        z3="-0.07707"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.82346"
                        y3="-1.63461"
                        z3="0.43692"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48176"
                        y3="1.18404"
                        z3="-0.09658"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.21476"
                        y3="1.63238"
                        z3="-1.57678"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.01001"
                        y3="2.44365"
                        z3="0.68557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.69991"
                        y3="2.87455"
                        z3="-1.67827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22894"
                        y3="3.77384"
                        z3="0.49967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83437"
                        y3="0.58426"
                        z3="0.48918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04148"
                        y3="4.08897"
                        z3="-0.98843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.74339"
                        y3="-0.55416"
                        z3="1.25029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.85626"
                        y3="0.35765"
                        z3="-0.69229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51434"
                        y3="-1.87458"
                        z3="1.08885"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63274"
                        y3="-0.96276"
                        z3="-0.86779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4700"
                        y3="-0.59604"
                        z3="-0.08758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46418"
                        y3="1.18932"
                        z3="1.58699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.76188"
                        y3="-1.02959"
                        z3="0.42338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.63473"
                        y3="-2.86071"
                        z3="0.32671"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.71611"
                        y3="0.74078"
                        z3="2.1079"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.87733"
                        y3="-1.3956"
                        z3="-1.1288"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.37063"
                        y3="-0.33676"
                        z3="1.51975"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.41684"
                        y3="-2.16883"
                        z3="-0.15506"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.53427"
                        y3="-2.50564"
                        z3="-1.66482"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.82514"
                        y3="-2.89292"
                        z3="-1.18924"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.21307"
                        y3="0.79706"
                        z3="-2.15423"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17843"
                        y3="1.89753"
                        z3="-2.05333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04023"
                        y3="2.61921"
                        z3="0.31734"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.11062"
                        y3="2.20902"
                        z3="1.76297"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.89284"
                        y3="3.09552"
                        z3="-2.74596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.68197"
                        y3="2.6647"
                        z3="-1.21046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.74305"
                        y3="3.73978"
                        z3="1.02571"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.81015"
                        y3="4.59461"
                        z3="0.96572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.68459"
                        y3="4.98616"
                        z3="-1.0748"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.91293"
                        y3="4.32548"
                        z3="-1.50389"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.32096"
                        y3="0.10575"
                        z3="1.94225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.76425"
                        y3="-0.76324"
                        z3="1.71217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.72767"
                        y3="0.81826"
                        z3="-1.68569"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.48396"
                        y3="1.04203"
                        z3="-0.07032"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.88401"
                        y3="-2.58637"
                        z3="0.49613"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.69244"
                        y3="-2.32233"
                        z3="2.08517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.62708"
                        y3="-0.7470"
                        z3="-1.30405"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.07105"
                        y3="-1.61353"
                        z3="-1.58846"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.99296"
                        y3="2.04076"
                        z3="2.08195"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.16137"
                        y3="-3.65048"
                        z3="-0.31155"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.62172"
                        y3="-2.61747"
                        z3="-0.10727"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.79913"
                        y3="-3.28893"
                        z3="1.33206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.15746"
                        y3="1.26121"
                        z3="2.96509"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.13939"
                        y3="-1.14951"
                        z3="-1.44312"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.34361"
                        y3="-0.67886"
                        z3="1.89234"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.39431"
                        y3="-2.46622"
                        z3="0.2443"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.04821"
                        y3="-3.09436"
                        z3="-2.45127"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.33323"
                        y3="-3.76204"
                        z3="-1.62187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C21H28N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.23809999999986</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/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;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-2778.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=000210735-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000631 0.000134 0.078354 0.024201</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.615890e-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">2014.1757782134</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2</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="N"
                                 id="a1"
                                 x3="1.303521"
                                 y3="0.377268"
                                 z3="0.03153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.931574"
                                 y3="-0.724324"
                                 z3="-0.543133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.011241"
                                 y3="1.184044"
                                 z3="0.077774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.31749"
                                 y3="1.568888"
                                 z3="1.563418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.188636"
                                 y3="2.526366"
                                 z3="-0.724795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.508528"
                                 y3="2.546681"
                                 z3="1.686938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.892522"
                                 y3="3.623494"
                                 z3="-0.521205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.130687"
                                 y3="0.270223"
                                 z3="-0.466262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.191305"
                                 y3="3.878538"
                                 z3="0.972963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.626785"
                                 y3="-0.202334"
                                 z3="-1.29885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.532092"
                                 y3="0.978688"
                                 z3="0.606167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.70535"
                                 y3="-1.288589"
                                 z3="-1.154984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.616396"
                                 y3="-0.106024"
                                 z3="0.763916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.437422"
                                 y3="-1.024206"
                                 z3="0.13387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.921083"
                                 y3="0.687895"
                                 z3="-1.547362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.595029"
                                 y3="-1.770139"
                                 z3="-0.336803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.024365"
                                 y3="-1.709785"
                                 z3="-0.45206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.036555"
                                 y3="-0.062774"
                                 z3="-2.029101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.636319"
                                 y3="-1.640135"
                                 z3="1.160287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.386768"
                                 y3="-1.262205"
                                 z3="-1.417438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.930635"
                                 y3="-3.029556"
                                 z3="0.265421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.982248"
                                 y3="-2.872235"
                                 z3="1.72005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.149383"
                                 y3="-3.572699"
                                 z3="1.284529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.508562"
                                 y3="0.660165"
                                 z3="2.156673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.563111"
                                 y3="2.06996"
                                 z3="2.010103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.152906"
                                 y3="2.955911"
                                 z3="-0.38798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.314404"
                                 y3="2.311853"
                                 z3="-1.80374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.720566"
                                 y3="2.724971"
                                 z3="2.758982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.420417"
                                 y3="2.09473"
                                 z3="1.249312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.83988"
                                 y3="3.343672"
                                 z3="-1.018052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.546228"
                                 y3="4.557387"
                                 z3="-1.007606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.034216"
                                 y3="4.589264"
                                 z3="1.074725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.311481"
                                 y3="4.3500"
                                 z3="1.458941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.003199"
                                 y3="0.572276"
                                 z3="-2.010302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.717697"
                                 y3="-0.652751"
                                 z3="-1.730641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.320855"
                                 y3="1.404233"
                                 z3="1.60107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.952916"
                                 y3="1.790221"
                                 z3="-0.036908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.287963"
                                 y3="-2.127651"
                                 z3="-0.540953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.961263"
                                 y3="-1.689436"
                                 z3="-2.154323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.537842"
                                 y3="0.354345"
                                 z3="1.169628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.253891"
                                 y3="-0.867519"
                                 z3="1.503562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.689697"
                                 y3="1.623917"
                                 z3="-2.059522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.779587"
                                 y3="-2.584978"
                                 z3="0.203155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.931805"
                                 y3="-1.224644"
                                 z3="-0.048519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.261919"
                                 y3="-2.095213"
                                 z3="-1.460097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.616793"
                                 y3="0.322332"
                                 z3="-2.874928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.295893"
                                 y3="-1.146216"
                                 z3="1.443329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.254416"
                                 y3="-1.838946"
                                 z3="-1.759623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.814466"
                                 y3="-3.564401"
                                 z3="-0.103576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.343745"
                                 y3="-3.313215"
                                 z3="2.494119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.4138"
                                 y3="-4.535687"
                                 z3="1.735554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H28N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.23809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28N2/c1-22-14-16-23(17-15-22)21(12-5-2-6-13-21)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11H,2,5-6,12-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,23,22,6,7,18,21,20,19,15,4,5,12,13,10,11,16,14,8,3,2,1/E:(5,6)(12,13)(14,15)(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:51NNCCCCCC3CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s8;s14;s2;s15;s14;s16s18;s16;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3047419 0.2341893 0.1666493</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 17149 LenP2D= 54144.</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= 286 RedAO= T EigKep= 3.63D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51.</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">-924.857133513123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.997971395963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140837882840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.228737012343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230765616381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.229610143879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000873131536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.234218638213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004608494334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.234831014692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000612376479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.234904896655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073881962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.234912294926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007398271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235538610658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000626315732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235549278244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010667586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235547405886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001872359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235549661592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002255706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235549702950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235549704289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.235549704691</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">-925.235549704721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-925.235549705</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">9.202756806620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.176483177711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.316796169131e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267952 IEndB=      267952 NGot=   402653184 MDV=   402483955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402483955 LenY=   402401718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 402652384 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 820000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.38D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 8.28D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.53D-01 5.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.16D-05 7.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.39D-08 1.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.52D-12 7.86D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.35D-15 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 156 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 236.38 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">246.777 12.782 258.710 24.685 -26.211 203.649</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.576 42.897 465.300 84.453 -93.776 410.377</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">PT11366.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:29:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-13.98107 -13.98082 -9.94024 -9.91156 -9.91117 -9.91104 -9.91073 -9.91040 -9.90723 -9.90461 -9.90460 -9.90130 -9.90068 -9.90049 -9.89954 -9.89786 -9.89722 -9.88938 -9.88685 -9.88619 -9.88484 -9.88374 -9.88304 -0.84959 -0.81545 -0.78543 -0.74583 -0.73408 -0.69982 -0.68093 -0.66842 -0.66807 -0.65959 -0.64169 -0.62535 -0.57687 -0.56594 -0.55826 -0.54992 -0.54132 -0.53343 -0.51418 -0.48891 -0.47486 -0.45418 -0.44991 -0.43670 -0.43613 -0.41429 -0.40649 -0.40270 -0.40012 -0.39650 -0.38952 -0.38249 -0.37633 -0.36926 -0.36776 -0.36391 -0.35283 -0.34664 -0.34420 -0.33801 -0.33252 -0.32731 -0.32478 -0.31816 -0.31624 -0.30761 -0.30115 -0.29426 -0.29237 -0.28935 -0.28585 -0.28060 -0.27687 -0.26622 -0.25928 -0.25467 -0.24141 -0.21585 -0.18714 -0.15748 -0.15334</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.06536 -0.03652 -0.00519 0.05120 0.07291 0.08286 0.08724 0.09828 0.10058 0.10555 0.10707 0.11035 0.11416 0.11695 0.11917 0.12741 0.12924 0.13121 0.13397 0.13542 0.14413 0.14991 0.15113 0.15291 0.15660 0.16347 0.16694 0.17086 0.17583 0.17875 0.18249 0.18442 0.18686 0.19006 0.19478 0.19728 0.20135 0.20930 0.21168 0.21434 0.21695 0.21937 0.22397 0.22820 0.23297 0.23812 0.24192 0.24574 0.25053 0.25352 0.25451 0.26329 0.26793 0.27994 0.28616 0.28715 0.29603 0.29931 0.31085 0.31506 0.31734 0.32581 0.32962 0.33429 0.33836 0.34126 0.34650 0.35419 0.35687 0.36155 0.36227 0.37068 0.37097 0.37921 0.38329 0.38607 0.39010 0.39597 0.40068 0.40494 0.40959 0.41916 0.42303 0.42475 0.43419 0.43516 0.43715 0.44445 0.44935 0.45987 0.46126 0.46554 0.48023 0.48833 0.50096 0.50202 0.51600 0.51934 0.52702 0.53493 0.55679 0.57427 0.57758 0.58361 0.59597 0.60710 0.61630 0.62348 0.62691 0.63400 0.64626 0.64941 0.65838 0.66905 0.69721 0.70726 0.71670 0.72357 0.75698 0.77339 0.78723 0.80556 0.83522 0.84238 0.85624 0.89386 0.90192 0.90589 0.91335 0.92027 0.93526 0.94280 0.94685 0.96542 0.96779 0.97824 0.99087 1.00048 1.00526 1.01840 1.02185 1.03499 1.04516 1.05305 1.06075 1.07151 1.08927 1.09027 1.10681 1.12077 1.13638 1.14586 1.15503 1.15795 1.16352 1.17728 1.18442 1.19343 1.19933 1.22646 1.23026 1.24318 1.25268 1.26573 1.28649 1.29857 1.30901 1.31530 1.34690 1.36922 1.39105 1.42297 1.44907 1.49906 1.52130 1.52549 1.56180 1.57954 1.65430 22.32568 22.48654 22.51261 22.53565 22.58521 22.58734 22.59535 22.60335 22.62614 22.63637 22.64911 22.66832 22.68663 22.69367 22.69713 22.71493 22.71560 22.73874 22.76532 22.78895 22.81305 31.53922 31.59845</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.180980 -0.053907 0.309789 -0.517434 -0.537389 -0.387183 -0.411608 0.342923 -0.387740 -0.361985 -0.358681 -0.402606 -0.393547 0.116826 -0.412239 0.391492 -0.614825 -0.286128 -0.351657 -0.484751 -0.446102 -0.295889 -0.251422 0.245542 0.183605 0.222525 0.211568 0.193052 0.218136 0.210570 0.193230 0.202149 0.184035 0.193021 0.232728 0.196261 0.187158 0.194774 0.205183 0.203994 0.177586 0.244472 0.186691 0.220511 0.222355 0.224819 0.294692 0.238415 0.236191 0.225349 0.226435</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">N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.180980 -0.053907 0.309789 -0.088287 -0.103297 0.024005 -0.007809 0.342923 -0.001557 0.063764 0.024739 -0.002650 -0.011968 0.116826 -0.167768 0.391492 0.014732 -0.061308 -0.056965 -0.246336 -0.209911 -0.070540 -0.024987</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">1.07233001e-01 1.26149263e-01 6.37988386e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46777150e+02 1.27815028e+01 2.58709595e+02 2.46853599e+01 -2.62113643e+01 2.03649049e+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">-13.6193 -5.1892 -0.0006 -0.0003 -0.0001 17.3019 38.0106 40.1548 59.6416</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">37.9429 40.0371 59.6039 64.9501 108.9622 136.3106 152.2581 155.2450 194.6233 208.5810 218.8675 227.5361 239.4790 250.6173 271.0934 284.0547 298.8704 336.9870 354.6730 362.7877 379.2251 403.4412 422.9331 440.7765 459.7342 468.1297 478.8367 485.3590 504.9967 522.9617 537.5322 541.4772 584.6091 640.3586 662.2128 670.3147 748.2359 753.5096 760.3467 776.0857 783.7262 789.9941 808.0968 821.7493 831.6932 848.4160 864.5731 887.5315 902.5237 910.0021 922.0834 927.4591 935.9475 962.3644 967.8987 984.8785 993.0288 997.3413 1005.0519 1028.0256 1036.2028 1047.0046 1055.6917 1061.2790 1074.1654 1076.3071 1088.8502 1094.8415 1107.3524 1127.9227 1131.9677 1134.3245 1142.7893 1146.8956 1156.0222 1173.6524 1180.9977 1191.9170 1194.9579 1216.7741 1228.3356 1234.8462 1258.7466 1269.3845 1277.2435 1278.6103 1290.6926 1298.1532 1303.0692 1326.1100 1334.3427 1339.7748 1347.8586 1349.6445 1353.0582 1357.1409 1362.0835 1369.8137 1373.4601 1399.1202 1406.2588 1428.2800 1438.3213 1451.3300 1452.8033 1452.9189 1458.2467 1460.8899 1463.7629 1467.1517 1469.1490 1472.5345 1476.0908 1480.7390 1484.4123 1510.7118 1583.8811 1600.0111 1628.5571 2836.9118 2847.5125 2862.3307 2876.0202 2885.2462 2962.4110 2975.5005 2982.1877 2984.5682 2992.1535 3014.1915 3017.4475 3023.0322 3024.0128 3026.9831 3038.7825 3049.1539 3064.2586 3066.5364 3072.5622 3077.0857 3116.2685 3120.9435 3128.2560 3145.0817 3151.6423 3167.0411 3180.3328</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.3022 2.8372 3.9842 3.7687 3.1587 3.6897 2.9784 3.3454 3.3305 2.4998 1.6611 2.2173 2.8033 2.7947 2.7191 2.8053 1.9645 2.2990 2.4122 1.9438 2.7987 2.5508 3.5498 3.2574 3.5809 2.7110 2.6543 2.9347 4.0440 2.4053 4.4056 3.8678 3.3406 3.2650 4.1536 2.9191 1.3267 3.0761 2.9100 1.5222 4.2727 2.4738 2.0424 2.3612 2.6077 1.5596 1.8403 1.6711 2.4692 2.2115 1.5804 1.4678 1.9753 2.7829 1.3702 1.4005 1.8486 2.1357 2.4114 2.8219 2.1148 1.6251 1.8054 2.0212 1.7534 1.9828 1.8669 1.8308 1.6910 2.5170 1.6735 1.7976 2.0719 2.7912 1.6875 1.1127 1.5122 1.2703 1.3766 1.6817 2.4315 1.8842 1.3474 1.4510 1.5761 1.4086 1.4645 1.6212 1.3201 1.2945 1.3127 1.3656 1.4613 1.3807 1.6828 1.3969 1.6581 1.4265 1.3667 3.0506 3.7090 1.1694 2.3910 1.4017 1.2951 1.2106 1.0725 1.0908 1.1054 1.0933 1.0962 1.1015 1.0863 1.0545 1.0930 3.8130 7.1073 5.2788 6.3608 1.0689 1.0635 1.0639 1.0706 1.0692 1.0626 1.0610 1.0613 1.0630 1.0659 1.0728 1.0880 1.0911 1.0957 1.0988 1.1013 1.1006 1.0870 1.0886 1.1009 1.0956 1.0858 1.0861 1.0903 1.0961 1.0970 1.0961 1.0918</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0036 0.0027 0.0083 0.0094 0.0221 0.0404 0.0407 0.0475 0.0743 0.0641 0.0469 0.0676 0.0947 0.1034 0.1177 0.1334 0.1034 0.1538 0.1788 0.1507 0.2371 0.2446 0.3741 0.3729 0.4459 0.3500 0.3586 0.4073 0.6076 0.3876 0.7500 0.6682 0.6727 0.7888 1.0732 0.7728 0.4376 1.0290 0.9912 0.5402 1.5462 0.9096 0.7858 0.9394 1.0628 0.6614 0.8105 0.7756 1.1850 1.0790 0.7917 0.7439 1.0195 1.5186 0.7563 0.8004 1.0740 1.2516 1.4351 1.7571 1.3378 1.0496 1.1855 1.3413 1.1920 1.3533 1.3041 1.2930 1.2217 1.8867 1.2634 1.3627 1.5942 2.1632 1.3287 0.9031 1.2427 1.0633 1.1582 1.4670 2.1615 1.6928 1.2578 1.3776 1.5149 1.3568 1.4374 1.6096 1.3207 1.3413 1.3771 1.4442 1.5641 1.4818 1.8152 1.5158 1.8125 1.5770 1.5190 3.5184 4.3215 1.4056 2.9143 1.7395 1.6106 1.5056 1.3438 1.3716 1.3955 1.3866 1.3940 1.4072 1.3945 1.3622 1.4190 5.1272 10.5051 7.9621 9.9395 5.0684 5.0804 5.1355 5.2175 5.2441 5.4945 5.5348 5.5610 5.5788 5.6225 5.7427 5.8367 5.8751 5.9036 5.9317 5.9920 6.0291 6.0136 6.0311 6.1236 6.1117 6.2124 6.2329 6.2864 6.3879 6.4198 6.4774 6.5064</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.0534 0.0029 0.3028 0.4726 0.5242 0.7683 0.9632 0.5427 1.1092 0.5581 0.5806 0.0755 0.2725 0.3099 4.5042 1.5741 1.3627 9.8210 0.5542 2.2166 0.4450 0.2315 2.9223 4.4916 4.1336 4.6594 0.7941 0.8964 1.3196 6.3451 1.0335 1.1024 5.3401 6.2889 0.8507 3.9113 2.7390 9.1405 1.4864 1.9502 7.9289 40.6531 56.4661 24.9108 12.9694 0.1863 7.9683 11.0811 1.2719 8.5329 0.5533 1.4521 5.1421 42.2420 1.5606 6.3470 1.5552 5.1065 42.0431 5.4313 9.6712 2.7105 2.0323 4.2088 3.0530 2.5122 6.6235 30.3839 1.4144 14.5121 1.5696 5.9980 10.3025 41.6369 7.3644 5.8793 4.1909 1.3160 2.9666 0.7964 3.4563 1.7761 4.4707 5.5940 13.8089 12.8034 4.9679 19.3626 4.4514 0.7962 2.6673 1.5659 1.3568 3.1629 1.0409 21.4567 2.0811 0.8248 4.3780 3.8008 7.8274 1.6569 4.9942 0.6918 1.4507 0.0786 29.3350 3.8779 10.2368 6.3868 12.4082 11.1064 14.7990 7.7550 10.0791 12.3405 3.1116 4.1916 0.7867 55.7136 69.9356 108.4444 39.6512 187.7653 34.2866 24.4901 37.2646 49.2499 29.7780 44.9966 57.7276 53.9375 43.3812 68.0113 13.5073 100.4702 42.0916 16.6534 35.2126 32.4261 0.5668 2.2293 22.9924 34.6288 29.7071 25.0767 14.6400</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="51">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
