<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158624</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.0346"
                        y3="-1.4869"
                        z3="0.4081"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.6374"
                        y3="-2.0756"
                        z3="-1.7894"/>
                  <atom elementType="N" id="a3" x3="2.4336" y3="1.5088" z3="1.0767"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.5521"
                        y3="0.7594"
                        z3="-1.0203"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5615"
                        y3="-0.2451"
                        z3="-0.0148"/>
                  <atom elementType="C" id="a6" x3="4.4587" y3="0.3883" z3="1.0626"/>
                  <atom elementType="C" id="a7" x3="3.5033" y3="1.1640" z3="1.9848"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4104"
                        y3="0.7281"
                        z3="-0.0522"/>
                  <atom elementType="C" id="a9" x3="1.3947" y3="2.4561" z3="1.3972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4117"
                        y3="2.5616"
                        z3="0.2502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5250"
                        y3="1.7245"
                        z3="-0.8858"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2519"
                        y3="-2.5866"
                        z3="0.2460"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7399"
                        y3="-2.7545"
                        z3="-0.0659"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5721"
                        y3="-3.7336"
                        z3="-0.3391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5604"
                        y3="-1.5886"
                        z3="0.4908"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0503"
                        y3="-3.5839"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.6057"
                        y3="-2.3126"
                        z3="-0.5888"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0442"
                        y3="-1.7432"
                        z3="0.1494"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.6320"
                        y3="3.4941"
                        z3="0.3254"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9095"
                        y3="-0.5861"
                        z3="0.6567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.4114"
                        y3="1.8480"
                        z3="-1.9190"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.5547"
                        y3="3.6033"
                        z3="-0.7139"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.3883"
                        y3="-0.7281"
                        z3="0.2941"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.4445"
                        y3="2.7822"
                        z3="-1.8338"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.2141"
                        y3="0.4064"
                        z3="0.8813"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0868"
                        y3="-0.3068"
                        z3="-0.9735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.0426"
                        y3="-0.3491"
                        z3="1.6216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.1496"
                        y3="1.0974"
                        z3="0.5898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9878"
                        y3="2.0443"
                        z3="2.4171"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1272"
                        y3="0.5219"
                        z3="2.7882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.8616"
                        y3="2.1285"
                        z3="2.2969"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8406"
                        y3="3.4388"
                        z3="1.5867"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0855"
                        y3="-1.6280"
                        z3="-0.1624"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.1079"
                        y3="-2.5440"
                        z3="1.3325"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.1022"
                        y3="-3.6973"
                        z3="0.3615"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.8811"
                        y3="-2.8157"
                        z3="-1.1520"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.4388"
                        y3="-3.7637"
                        z3="-1.4275"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.2107"
                        y3="-4.6899"
                        z3="0.0570"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.1876"
                        y3="-0.6442"
                        z3="0.0760"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.4373"
                        y3="-1.5351"
                        z3="1.5790"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.6288"
                        y3="-4.4220"
                        z3="-0.4035"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.1946"
                        y3="-3.5921"
                        z3="1.0864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1578"
                        y3="-1.8206"
                        z3="-0.9392"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.4175"
                        y3="-2.6833"
                        z3="0.5741"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.7301"
                        y3="4.1386"
                        z3="1.1953"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.5265"
                        y3="0.3566"
                        z3="0.2462"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.8078"
                        y3="-0.5199"
                        z3="1.7472"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.3415"
                        y3="1.2132"
                        z3="-2.7992"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.5037"
                        y3="-0.7369"
                        z3="-0.7957"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.7723"
                        y3="-1.6836"
                        z3="0.6696"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.3611"
                        y3="4.3282"
                        z3="-0.6495"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.1652"
                        y3="2.8679"
                        z3="-2.6420"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.8722"
                        y3="1.3758"
                        z3="0.5048"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.2675"
                        y3="0.2882"
                        z3="0.6087"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.1452"
                        y3="0.4177"
                        z3="1.9737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 30 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,20,18,15,13,12,14,22,24,19,21,16,6,7,9,10,11,5,17,8,4,3,2,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.3,21.3,22.2,24.1/rA:55OO1NN2CCCC3CC3C3CCCCCC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s3s4s5;s3;s9;s4s10;;s12;s12;s13;s14;s1s2s16;s15;s10;s18;s11;s19;s20;s21s22;s23;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;s20;s21;s23;s23;s22;s24;s25;s25;s25;/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-4720.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=000158624.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000158624</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 17 17 7 8 9 8 11 6 8 26 7 27 28 29 30 10 31 32 11 19 21 13 14 33 34 15 35 36 16 37 38 18 39 40 17 41 42 20 43 44 22 45 23 46 47 24 48 24 51 25 49 50 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4137 1.3637 1.2242 1.4449 1.3728 1.442 1.2942 1.4158 1.5385 1.5078 1.0949 1.5378 1.0942 1.0971 1.0939 1.0951 1.5143 1.0959 1.0956 1.4157 1.4016 1.3999 1.5296 1.5287 1.0952 1.0968 1.5305 1.0967 1.0969 1.5239 1.0969 1.0964 1.5304 1.0968 1.0964 1.507 1.0953 1.0962 1.5313 1.0972 1.097 1.3941 1.0871 1.5292 1.0972 1.0972 1.3955 1.0875 1.393 1.0862 1.5211 1.0959 1.0961 1.0863 1.0947 1.0945 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">5 7 7 8 8 1 1 1 6 6 8 5 5 5 7 7 27 3 3 3 6 6 29 3 3 4 3 3 3 10 10 31 9 9 11 4 4 10 13 13 13 14 14 33 12 12 12 15 15 35 12 12 12 16 16 37 13 13 13 18 18 39 14 14 14 17 17 41 1 1 2 15 15 15 20 20 43 10 10 22 18 18 18 23 23 46 11 11 24 19 19 24 20 20 20 25 25 49 21 21 22 23 23 23 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 8 9 9 11 6 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 4 5 5 10 31 32 31 32 32 11 19 19 10 21 21 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 2 16 16 20 43 44 43 44 44 22 45 45 23 46 47 46 47 47 24 48 48 24 51 51 25 49 50 49 50 50 22 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">115.494 113.181 123.3972 122.9703 115.249 111.6851 106.8482 113.0317 101.3525 110.8909 112.39 105.3856 113.0494 109.3625 111.4144 108.8833 108.6442 101.7368 112.5966 110.2882 111.5768 110.9502 109.5149 127.7792 109.4974 122.7153 110.188 109.6671 109.5388 109.0806 109.4333 108.911 120.9758 119.2815 119.7395 122.5055 118.3791 119.1153 111.3436 108.6463 109.5102 110.361 109.7255 107.1538 111.3297 109.6494 109.4656 109.634 109.4893 107.1796 111.3476 109.5633 109.7853 109.9514 108.9706 107.1263 111.2032 109.6425 109.7539 109.4006 109.5837 107.1681 110.7012 110.8095 110.3284 107.8799 110.1792 106.8423 126.2707 109.9489 123.7733 113.4298 109.1976 109.2762 108.8729 109.0861 106.7623 120.3296 120.3031 119.3672 113.4356 109.1487 108.8119 109.1855 109.3231 106.7169 120.6123 120.192 119.1956 120.0536 119.9627 119.9836 111.3583 109.7772 109.7855 109.4323 109.1305 107.2639 120.1493 119.9063 119.9443 110.9856 110.2311 111.0247 108.0933 108.3262 108.0743</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">17 17 17 5 5 8 8 8 9 9 9 7 7 9 9 7 7 7 8 8 8 11 11 8 8 1 1 1 8 8 8 26 26 26 1 1 6 6 26 26 5 5 5 27 27 27 28 28 28 3 3 31 31 32 32 9 9 19 19 9 9 11 11 4 4 10 10 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 41 41 42 42 15 15 15 43 43 43 44 44 44 10 10 45 45 18 18 18 46 46 46 47 47 47 11 11 48 48 19 19 51 51 20 20 20 49 49 49 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">5 5 5 17 17 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">6 8 26 2 16 6 29 30 6 29 30 4 5 4 5 10 31 32 10 31 32 3 5 10 21 7 27 28 7 27 28 7 27 28 3 4 3 4 3 4 3 29 30 3 29 30 3 29 30 11 19 11 19 11 19 4 21 4 21 22 45 22 45 24 48 24 48 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 18 39 40 18 39 40 18 39 40 17 41 42 17 41 42 17 41 42 20 43 44 20 43 44 20 43 44 1 2 1 2 1 2 23 46 47 23 46 47 23 46 47 24 51 24 51 25 49 50 25 49 50 25 49 50 22 52 22 52 21 52 21 52 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-159.4974 90.5185 -33.6211 -0.0016 -179.0574 19.2768 138.8346 -98.5079 -168.2396 -48.6818 73.9757 177.2579 -1.7221 4.7375 -174.2425 -178.444 -58.3589 61.1161 -6.6847 113.4004 -127.1246 0.3394 179.1966 -2.3701 177.7297 -85.7819 36.1305 157.3141 27.6697 149.582 -89.2343 147.1734 -90.9143 30.2693 100.4163 -78.6255 -16.6218 164.3363 -135.051 45.9072 -28.7571 -149.034 88.5501 -151.721 88.0021 -34.4138 88.4722 -31.8048 -154.2207 4.6339 -176.021 -115.8047 63.5404 125.1372 -55.5177 -0.3969 179.5026 -179.739 0.1605 -179.5579 0.3917 -0.2046 179.745 179.8778 -0.0372 -0.0258 -179.9409 -178.6229 59.8806 -57.432 -56.8802 -178.3768 64.3107 59.8505 -61.646 -178.9586 -178.649 59.5012 -57.8835 60.6095 -61.2403 -178.625 -57.2478 -179.0976 63.5177 178.6962 57.5805 -59.8833 -59.7983 179.086 61.6223 57.5191 -63.5966 178.9397 -61.6673 178.6803 60.5586 59.9572 -59.6953 -177.8169 177.0904 57.438 -60.6837 -178.7298 -57.1163 59.3258 -57.4724 64.1411 -179.4167 59.7502 -178.6363 -62.1941 117.5381 -61.5461 -121.0649 59.8509 -4.775 176.1408 178.974 56.9908 -59.1106 57.1791 -64.804 179.0946 -58.9758 179.041 62.9396 0.1123 -179.9857 -179.8378 0.0642 177.0461 -61.6061 56.0725 -60.9912 60.3566 178.0352 55.416 176.7638 -65.5576 -0.0668 -179.9632 179.849 -0.0473 0.0241 179.9204 -179.8779 0.0184 60.1246 179.8513 -60.4204 -61.4241 58.3027 178.031 -178.5193 -58.7925 60.9358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 18760 LenP2D= 56510.</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= 310 RedAO= T EigKep= 6.16D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 330</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:delta.total" size="321">0.00086 0.00001 -0.00019 -0.00002 0.00024 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00006 0.00007 0.00007 0.00011 -0.00016 0.00001 -0.00001 -0.00005 0.00012 0.00001 0.00000 -0.00001 0.00009 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00021 0.00003 0.00001 0.00007 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00001 0.00001 0.00001 0.00009 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00033 -0.00018 -0.00029 -0.00054 0.00012 -0.00015 -0.00014 -0.00021 0.00009 -0.00001 0.00042 -0.00010 0.00008 0.00003 -0.00005 0.00005 -0.00001 -0.00007 0.00009 0.00000 -0.00002 -0.00014 0.00013 -0.00013 -0.00001 0.00014 -0.00010 0.00008 0.00000 -0.00002 -0.00011 0.00016 -0.00022 0.00011 0.00010 -0.00012 0.00014 -0.00002 -0.00009 -0.00002 -0.00001 0.00001 0.00007 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00006 0.00009 0.00001 -0.00005 0.00002 -0.00002 0.00005 -0.00001 -0.00012 -0.00002 0.00001 0.00002 0.00002 0.00010 -0.00006 0.00005 0.00002 -0.00003 0.00009 -0.00007 0.00004 -0.00008 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00007 -0.00002 0.00009 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00004 -0.00005 0.00026 -0.00021 -0.00002 0.00008 -0.00006 -0.00009 0.00003 0.00006 -0.00003 -0.00003 0.00007 0.00006 -0.00002 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00006 -0.00024 -0.00009 0.00031 0.00157 0.00155 0.00176 -0.00358 -0.00360 -0.00338 -0.00137 -0.00164 0.00375 0.00348 0.00016 0.00012 0.00036 -0.00540 -0.00544 -0.00520 0.00006 0.00037 -0.00140 -0.00165 0.00017 0.00008 0.00015 -0.00002 -0.00010 -0.00004 0.00057 0.00048 0.00055 0.00076 0.00050 0.00095 0.00069 0.00065 0.00039 -0.00086 -0.00091 -0.00096 -0.00086 -0.00092 -0.00097 -0.00086 -0.00091 -0.00096 0.00407 0.00346 0.00405 0.00344 0.00393 0.00333 -0.00091 -0.00066 -0.00031 -0.00006 0.00068 0.00064 0.00007 0.00004 0.00023 0.00016 -0.00001 -0.00008 0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00010 0.00001 0.00002 -0.00007 -0.00052 -0.00047 -0.00044 -0.00044 -0.00039 -0.00036 -0.00054 -0.00049 -0.00046 -0.00035 -0.00028 -0.00040 -0.00035 -0.00028 -0.00040 -0.00029 -0.00021 -0.00034 -0.00002 0.00002 0.00006 -0.00009 -0.00005 -0.00001 -0.00009 -0.00004 0.00000 0.00030 0.00028 0.00032 0.00021 0.00019 0.00022 0.00036 0.00034 0.00037 0.00028 0.00069 0.00028 0.00069 0.00024 0.00065 0.00034 0.00037 0.00036 0.00037 0.00040 0.00039 0.00033 0.00037 0.00036 -0.00003 0.00001 0.00001 0.00005 0.00037 0.00029 0.00043 0.00032 0.00025 0.00039 0.00037 0.00029 0.00043 0.00005 0.00003 0.00013 0.00010 -0.00004 -0.00001 -0.00008 -0.00005 -0.00010 -0.00012 -0.00012 -0.00006 -0.00008 -0.00008 -0.00012 -0.00013 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="321">2.83481 2.66535 2.36328 2.78500 2.62130 2.77819 2.49126 2.70063 2.91723 2.87267 2.08137 2.93846 2.08046 2.08600 2.09070 2.09790 2.89389 2.10769 2.09891 2.70247 2.66520 2.68121 2.91955 2.91964 2.09447 2.09806 2.92051 2.09929 2.09811 2.94393 2.09306 2.09408 2.91965 2.09712 2.09809 2.86450 2.08923 2.08417 2.92055 2.09848 2.09886 2.67240 2.07515 2.92123 2.09895 2.09817 2.66373 2.06903 2.67451 2.06987 2.91794 2.09628 2.09653 2.07053 2.09119 2.08964 2.09118 2.03642 1.98246 2.13965 2.13972 2.01410 1.91563 1.86063 1.88448 1.82241 2.00334 1.97205 1.83133 1.94268 1.90775 1.96566 1.92384 1.89187 1.79655 1.93331 1.93105 1.96216 1.95437 1.88627 2.22012 1.89074 2.17219 1.92236 1.91567 1.91120 1.92752 1.92815 1.85793 2.10376 2.09135 2.08781 2.14571 2.05877 2.07869 1.96619 1.90143 1.91014 1.92308 1.90704 1.85247 1.97015 1.91642 1.90323 1.90890 1.90602 1.85557 1.98073 1.91860 1.91406 1.89494 1.88541 1.86636 1.97810 1.90464 1.90789 1.90938 1.90870 1.85081 1.92674 1.90729 1.92652 1.88411 1.91525 1.90326 2.14998 1.93573 2.19710 1.97852 1.90507 1.91015 1.90637 1.90629 1.85324 2.11028 2.08570 2.08720 1.97725 1.90710 1.90853 1.90808 1.90685 1.85183 2.10886 2.05169 2.12261 2.08673 2.09547 2.10099 1.97345 1.90410 1.90439 1.91236 1.91195 1.85372 2.09399 2.09298 2.09621 1.93629 1.94799 1.93639 1.88151 1.87718 1.88167 -2.17760 2.14156 0.01780 0.13084 -2.98266 0.28310 2.38408 -1.80764 -3.07402 -0.97304 1.11843 3.08865 -0.03570 0.16259 -2.96176 -3.12968 -1.00383 1.02978 -0.22288 1.90297 -2.34660 -0.00641 3.11533 -0.05421 3.08167 -1.59650 0.53444 2.62372 0.39223 2.52317 -1.67074 2.56087 -1.59137 0.49790 1.79612 -1.32881 -0.23126 2.92700 -2.41982 0.73843 -0.40608 -2.48712 1.66846 -2.52200 1.68015 -0.44745 1.64596 -0.43508 -2.56268 0.16213 -3.00428 -1.95668 1.16010 2.27574 -0.89067 -0.03447 3.11290 3.13188 -0.00393 -3.11198 0.02766 0.00503 -3.13852 -3.13624 -0.00269 -0.00014 3.13341 3.11240 0.97754 -1.04909 -1.03127 3.11706 1.09043 0.98714 -1.14771 3.10884 3.11366 0.98788 -1.05933 0.98634 -1.13944 3.09654 -1.04251 3.11489 1.06768 3.07134 0.93898 -1.07798 -1.07279 3.07804 1.06108 0.95121 -1.18115 3.08507 -1.15206 3.06149 0.96846 0.98685 -1.08279 3.10737 3.00488 0.93525 -1.15778 3.13078 -1.02330 0.99807 -1.02268 1.10642 3.12779 0.99737 3.12647 -1.13534 1.91169 -1.20090 -2.28777 0.88283 -0.21550 2.95510 3.11820 0.98630 -1.03362 0.98983 -1.14208 3.12119 -1.03013 3.12115 1.10123 -0.00200 3.13971 3.14154 0.00008 3.13734 -1.01320 1.00502 -1.01448 1.11816 3.13638 1.00504 3.13768 -1.12728 0.00317 -3.14091 -3.13005 0.00905 -0.00211 -3.14121 3.13936 0.00026 1.04314 -3.14135 -1.04238 -1.08488 1.01382 3.11279 -3.11196 -1.01326 1.08571</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">0.000092 0.000012 0.009696 0.001430</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">-4.288637e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 17 17 7 8 9 8 11 6 8 26 7 27 28 29 30 10 31 32 11 19 21 13 14 33 34 15 35 36 16 37 38 18 39 40 17 41 42 20 43 44 22 45 23 46 47 24 48 24 51 25 49 50 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4997 1.4104 1.2507 1.4738 1.387 1.4701 1.3183 1.4291 1.5438 1.5202 1.1014 1.5549 1.1009 1.1039 1.1064 1.1101 1.5313 1.1153 1.1108 1.4301 1.4104 1.4189 1.5449 1.545 1.1083 1.1103 1.5454 1.1109 1.1103 1.5579 1.1076 1.1081 1.545 1.1098 1.1103 1.5157 1.1056 1.1029 1.5455 1.1105 1.1107 1.4142 1.0981 1.5458 1.1107 1.1103 1.4095 1.0949 1.4153 1.0953 1.5441 1.1093 1.1094 1.0957 1.1066 1.1058 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">5 7 7 8 8 1 1 1 6 6 8 5 5 5 7 7 27 3 3 3 6 6 29 3 3 4 3 3 3 10 10 31 9 9 11 4 4 10 13 13 13 14 14 33 12 12 12 15 15 35 12 12 12 16 16 37 13 13 13 18 18 39 14 14 14 17 17 41 1 1 2 15 15 15 20 20 43 10 10 22 18 18 18 23 23 46 11 11 24 19 19 24 20 20 20 25 25 49 21 21 22 23 23 23 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 8 9 9 11 6 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 4 5 5 10 31 32 31 32 32 11 19 19 10 21 21 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 2 16 16 20 43 44 43 44 44 22 45 45 23 46 47 46 47 47 24 48 48 24 51 51 25 49 50 49 50 50 22 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">116.6977 113.5966 122.6097 122.6282 115.3929 109.7662 106.6139 107.9847 104.4115 114.7838 112.9661 104.9334 111.3025 109.3046 112.6273 110.2248 108.3964 102.9384 110.7653 110.6406 112.425 111.9848 108.0681 127.2108 108.332 124.4492 110.1486 109.7553 109.5033 110.4397 110.4812 106.4422 120.5491 119.8192 119.6173 122.9473 117.951 119.101 112.6594 108.945 109.4437 110.1836 109.2611 106.1367 112.8792 109.8033 109.0489 109.3729 109.2103 106.3111 113.4868 109.9305 109.6665 108.573 108.0233 106.9348 113.3441 109.1287 109.313 109.398 109.3596 106.0374 110.3977 109.2767 110.3807 107.9531 109.7305 109.0526 123.1821 110.9137 125.883 113.3599 109.1541 109.4437 109.2277 109.2238 106.1805 120.9145 119.5028 119.5827 113.2861 109.2708 109.3526 109.3263 109.2531 106.1001 120.8316 117.5385 121.6283 119.5618 120.057 120.3812 113.0755 109.0951 109.1105 109.572 109.5484 106.2063 119.9731 119.9205 120.1062 110.943 111.6099 110.9481 107.803 107.5523 107.8125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">17 17 17 5 5 8 8 8 9 9 9 7 7 9 9 7 7 7 8 8 8 11 11 8 8 1 1 1 8 8 8 26 26 26 1 1 6 6 26 26 5 5 5 27 27 27 28 28 28 3 3 31 31 32 32 9 9 19 19 9 9 11 11 4 4 10 10 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 41 41 42 42 15 15 15 43 43 43 44 44 44 10 10 45 45 18 18 18 46 46 46 47 47 47 11 11 48 48 19 19 51 51 20 20 20 49 49 49 50 50</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">5 5 5 17 17 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.0346"
                                 y3="-1.4869"
                                 z3="0.4081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.6374"
                                 y3="-2.0756"
                                 z3="-1.7894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.4336" y3="1.5088" z3="1.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.5521"
                                 y3="0.7594"
                                 z3="-1.0203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5615"
                                 y3="-0.2451"
                                 z3="-0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.4587" y3="0.3883" z3="1.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.5033" y3="1.1640" z3="1.9848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.4104"
                                 y3="0.7281"
                                 z3="-0.0522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.3947" y3="2.4561" z3="1.3972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4117"
                                 y3="2.5616"
                                 z3="0.2502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5250"
                                 y3="1.7245"
                                 z3="-0.8858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.2519"
                                 y3="-2.5866"
                                 z3="0.2460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7399"
                                 y3="-2.7545"
                                 z3="-0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5721"
                                 y3="-3.7336"
                                 z3="-0.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5604"
                                 y3="-1.5886"
                                 z3="0.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0503"
                                 y3="-3.5839"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.6057"
                                 y3="-2.3126"
                                 z3="-0.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0442"
                                 y3="-1.7432"
                                 z3="0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.6320"
                                 y3="3.4941"
                                 z3="0.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.9095"
                                 y3="-0.5861"
                                 z3="0.6567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.4114"
                                 y3="1.8480"
                                 z3="-1.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.5547"
                                 y3="3.6033"
                                 z3="-0.7139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.3883"
                                 y3="-0.7281"
                                 z3="0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.4445"
                                 y3="2.7822"
                                 z3="-1.8338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.2141"
                                 y3="0.4064"
                                 z3="0.8813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0868"
                                 y3="-0.3068"
                                 z3="-0.9735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.0426"
                                 y3="-0.3491"
                                 z3="1.6216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.1496"
                                 y3="1.0974"
                                 z3="0.5898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9878"
                                 y3="2.0443"
                                 z3="2.4171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1272"
                                 y3="0.5219"
                                 z3="2.7882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.8616"
                                 y3="2.1285"
                                 z3="2.2969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.8406"
                                 y3="3.4388"
                                 z3="1.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0855"
                                 y3="-1.6280"
                                 z3="-0.1624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.1079"
                                 y3="-2.5440"
                                 z3="1.3325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.1022"
                                 y3="-3.6973"
                                 z3="0.3615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.8811"
                                 y3="-2.8157"
                                 z3="-1.1520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.4388"
                                 y3="-3.7637"
                                 z3="-1.4275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.2107"
                                 y3="-4.6899"
                                 z3="0.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.1876"
                                 y3="-0.6442"
                                 z3="0.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.4373"
                                 y3="-1.5351"
                                 z3="1.5790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.6288"
                                 y3="-4.4220"
                                 z3="-0.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.1946"
                                 y3="-3.5921"
                                 z3="1.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.1578"
                                 y3="-1.8206"
                                 z3="-0.9392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.4175"
                                 y3="-2.6833"
                                 z3="0.5741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.7301"
                                 y3="4.1386"
                                 z3="1.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.5265"
                                 y3="0.3566"
                                 z3="0.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.8078"
                                 y3="-0.5199"
                                 z3="1.7472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.3415"
                                 y3="1.2132"
                                 z3="-2.7992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.5037"
                                 y3="-0.7369"
                                 z3="-0.7957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.7723"
                                 y3="-1.6836"
                                 z3="0.6696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.3611"
                                 y3="4.3282"
                                 z3="-0.6495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.1652"
                                 y3="2.8679"
                                 z3="-2.6420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.8722"
                                 y3="1.3758"
                                 z3="0.5048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.2675"
                                 y3="0.2882"
                                 z3="0.6087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.1452"
                                 y3="0.4177"
                                 z3="1.9737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,20,18,15,13,12,14,22,24,19,21,16,6,7,9,10,11,5,17,8,4,3,2,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.3,21.3,22.2,24.1/rA:55OO1NN2CCCC3CC3C3CCCCCC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s3s4s5;s3;s9;s4s10;;s12;s12;s13;s14;s1s2s16;s15;s10;s18;s11;s19;s20;s21s22;s23;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;s20;s21;s23;s23;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2562535 0.1344139 0.1007163</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-9.96372 -9.96288 -9.94459 -9.94398 -9.92540 -9.91485 -9.91040 -9.89932 -9.89535 -9.89457 -9.89363 -9.88913 -9.88274 -9.87434 -9.87037 -9.87027 -9.87001 -9.86926 -9.86871 -9.86751 -1.03254 -0.94734 -0.92145 -0.83637 -0.78016 -0.75331 -0.73317 -0.71872 -0.69800 -0.68765 -0.68280 -0.66135 -0.64698 -0.62557 -0.60961 -0.58245 -0.56555 -0.55090 -0.54102 -0.52399 -0.51285 -0.50545 -0.50199 -0.49334 -0.47788 -0.45887 -0.45265 -0.44385 -0.42658 -0.42120 -0.41403 -0.41005 -0.40309 -0.40073 -0.39584 -0.39047 -0.38258 -0.37689 -0.37214 -0.36573 -0.36081 -0.35198 -0.34984 -0.34775 -0.33932 -0.33624 -0.33130 -0.32517 -0.31750 -0.31271 -0.30816 -0.30230 -0.30069 -0.29640 -0.29155 -0.28707 -0.27782 -0.27676 -0.26916 -0.26678 -0.26348 -0.26080 -0.24268 -0.24014 -0.21993 -0.21863 -0.19348 -0.17007</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.05089 -0.03182 -0.02695 0.02119 0.06501 0.07390 0.08937 0.09112 0.09738 0.09855 0.10021 0.10258 0.11021 0.11378 0.11466 0.12199 0.12776 0.12876 0.13741 0.13844 0.14251 0.14632 0.14948 0.15221 0.15656 0.15810 0.16097 0.16647 0.16821 0.17458 0.17537 0.17855 0.18014 0.18461 0.18991 0.19155 0.19332 0.19956 0.20314 0.20432 0.20643 0.21130 0.21582 0.21704 0.22511 0.22795 0.22909 0.23160 0.23644 0.23898 0.24498 0.24934 0.25103 0.26158 0.26235 0.26840 0.27138 0.27575 0.28213 0.28475 0.28892 0.29657 0.29951 0.30522 0.30643 0.31034 0.31422 0.31774 0.32221 0.32456 0.33358 0.33936 0.34385 0.35097 0.35382 0.35653 0.36557 0.36584 0.37544 0.38143 0.38562 0.38657 0.39037 0.39423 0.39706 0.40507 0.40911 0.41682 0.41996 0.42170 0.42816 0.43605 0.44108 0.44246 0.44563 0.45366 0.46066 0.46492 0.47521 0.48205 0.48795 0.49937 0.50599 0.51137 0.51646 0.52562 0.52694 0.53726 0.53776 0.54704 0.55513 0.56085 0.56980 0.57381 0.57829 0.60373 0.60720 0.61483 0.62661 0.63636 0.65922 0.66812 0.68521 0.69796 0.71678 0.74039 0.75410 0.76420 0.78445 0.79652 0.82358 0.84485 0.85547 0.86386 0.86601 0.87437 0.88510 0.90300 0.91490 0.91831 0.93270 0.93826 0.94763 0.95793 0.96024 0.96726 0.98628 0.99576 1.00114 1.00355 1.00762 1.02086 1.03133 1.03798 1.04669 1.05404 1.07017 1.08000 1.09235 1.09674 1.10045 1.12078 1.12621 1.13133 1.13871 1.14982 1.15335 1.17161 1.17962 1.18660 1.20169 1.20853 1.21603 1.22011 1.22925 1.23716 1.26423 1.27008 1.30177 1.31747 1.33986 1.34270 1.38500 1.41009 1.42353 1.45375 1.48670 1.53752 1.54660 1.57262 1.73193 1.84087 22.33324 22.43430 22.48123 22.51942 22.53708 22.55667 22.57327 22.59325 22.60415 22.60583 22.62469 22.63341 22.66036 22.66636 22.68351 22.69819 22.69947 22.70742 22.71392 22.71928 22.81174 31.52204 31.62607 41.55373 41.56628</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="310">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="310">-18.80742 -18.74752 -14.03358 -13.96732 -10.01530 -9.96372 -9.96288 -9.94459 -9.94398 -9.92540 -9.91485 -9.91040 -9.89932 -9.89535 -9.89457 -9.89363 -9.88913 -9.88274 -9.87434 -9.87037 -9.87027 -9.87001 -9.86926 -9.86871 -9.86751 -1.03254 -0.94734 -0.92145 -0.83637 -0.78016 -0.75331 -0.73317 -0.71872 -0.69800 -0.68765 -0.68280 -0.66135 -0.64698 -0.62557 -0.60961 -0.58245 -0.56555 -0.55090 -0.54102 -0.52399 -0.51285 -0.50545 -0.50199 -0.49334 -0.47788 -0.45887 -0.45265 -0.44385 -0.42658 -0.42120 -0.41403 -0.41005 -0.40309 -0.40073 -0.39584 -0.39047 -0.38258 -0.37689 -0.37214 -0.36573 -0.36081 -0.35198 -0.34984 -0.34775 -0.33932 -0.33624 -0.33130 -0.32517 -0.31750 -0.31271 -0.30816 -0.30230 -0.30069 -0.29640 -0.29155 -0.28707 -0.27782 -0.27676 -0.26916 -0.26678 -0.26348 -0.26080 -0.24268 -0.24014 -0.21993 -0.21863 -0.19348 -0.17007 -0.05089 -0.03182 -0.02695 0.02119 0.06501 0.07390 0.08937 0.09112 0.09738 0.09855 0.10021 0.10258 0.11021 0.11378 0.11466 0.12199 0.12776 0.12876 0.13741 0.13844 0.14251 0.14632 0.14948 0.15221 0.15656 0.15810 0.16097 0.16647 0.16821 0.17458 0.17537 0.17855 0.18014 0.18461 0.18991 0.19155 0.19332 0.19956 0.20314 0.20432 0.20643 0.21130 0.21582 0.21704 0.22511 0.22795 0.22909 0.23160 0.23644 0.23898 0.24498 0.24934 0.25103 0.26158 0.26235 0.26840 0.27138 0.27575 0.28213 0.28475 0.28892 0.29657 0.29951 0.30522 0.30643 0.31034 0.31422 0.31774 0.32221 0.32456 0.33358 0.33936 0.34385 0.35097 0.35382 0.35653 0.36557 0.36584 0.37544 0.38143 0.38562 0.38657 0.39037 0.39423 0.39706 0.40507 0.40911 0.41682 0.41996 0.42170 0.42816 0.43605 0.44108 0.44246 0.44563 0.45366 0.46066 0.46492 0.47521 0.48205 0.48795 0.49937 0.50599 0.51137 0.51646 0.52562 0.52694 0.53726 0.53776 0.54704 0.55513 0.56085 0.56980 0.57381 0.57829 0.60373 0.60720 0.61483 0.62661 0.63636 0.65922 0.66812 0.68521 0.69796 0.71678 0.74039 0.75410 0.76420 0.78445 0.79652 0.82358 0.84485 0.85547 0.86386 0.86601 0.87437 0.88510 0.90300 0.91490 0.91831 0.93270 0.93826 0.94763 0.95793 0.96024 0.96726 0.98628 0.99576 1.00114 1.00355 1.00762 1.02086 1.03133 1.03798 1.04669 1.05404 1.07017 1.08000 1.09235 1.09674 1.10045 1.12078 1.12621 1.13133 1.13871 1.14982 1.15335 1.17161 1.17962 1.18660 1.20169 1.20853 1.21603 1.22011 1.22925 1.23716 1.26423 1.27008 1.30177 1.31747 1.33986 1.34270 1.38500 1.41009 1.42353 1.45375 1.48670 1.53752 1.54660 1.57262 1.73193 1.84087 22.33324 22.43430 22.48123 22.51942 22.53708 22.55667 22.57327 22.59325 22.60415 22.60583 22.62469 22.63341 22.66036 22.66636 22.68351 22.69819 22.69947 22.70742 22.71392 22.71928 22.81174 31.52204 31.62607 41.55373 41.56628</array>
                     <matrix cols="310"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.734777"
                                 y3="-1.766827"
                                 z3="0.329007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.060227"
                                 y3="-3.680267"
                                 z3="0.601249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.671382"
                                 y3="-2.629425"
                                 z3="-0.304077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.178442"
                                 y3="-1.972954"
                                 z3="-0.181194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.171408"
                                 y3="4.00463"
                                 z3="1.098054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.111353"
                                 y3="-0.778304"
                                 z3="0.120312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.047113"
                                 y3="2.091841"
                                 z3="-0.7757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.462527"
                                 y3="4.116729"
                                 z3="0.532125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.546605"
                                 y3="-0.972142"
                                 z3="-0.420162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.898968"
                                 y3="3.152913"
                                 z3="-0.407884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.476158"
                                 y3="0.221273"
                                 z3="-0.110635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.331057"
                                 y3="-0.540098"
                                 z3="-1.471531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.264145"
                                 y3="-0.454037"
                                 z3="0.562445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.191105"
                                 y3="0.808945"
                                 z3="-0.701325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.87272"
                                 y3="2.296577"
                                 z3="1.154838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.206392"
                                 y3="1.003006"
                                 z3="2.20413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.960535"
                                 y3="2.601829"
                                 z3="2.484743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.613921"
                                 y3="3.788663"
                                 z3="1.325657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.040288"
                                 y3="-1.826528"
                                 z3="-0.078375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.312875"
                                 y3="-2.447832"
                                 z3="1.544695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.197104"
                                 y3="-3.868885"
                                 z3="0.560683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.832629"
                                 y3="-3.198363"
                                 z3="-1.044685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.528969"
                                 y3="-4.220963"
                                 z3="-0.853348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.20728"
                                 y3="-4.798491"
                                 z3="0.799743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.305717"
                                 y3="-0.855656"
                                 z3="-0.137064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.754946"
                                 y3="-1.571909"
                                 z3="1.421856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.633582"
                                 y3="-4.616645"
                                 z3="0.471951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.134478"
                                 y3="-3.354881"
                                 z3="1.652425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.155605"
                                 y3="-2.151662"
                                 z3="-1.27695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.603511"
                                 y3="-2.892763"
                                 z3="0.27362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.167598"
                                 y3="4.752298"
                                 z3="1.827401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.676065"
                                 y3="0.145871"
                                 z3="-0.315701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.152635"
                                 y3="-0.611406"
                                 z3="1.217221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.352919"
                                 y3="1.337411"
                                 z3="-1.507884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.502648"
                                 y3="-1.134303"
                                 z3="-1.516679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.975737"
                                 y3="-1.899025"
                                 z3="0.012964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.118205"
                                 y3="4.945118"
                                 z3="0.821229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.897429"
                                 y3="3.231352"
                                 z3="-0.852208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.084747"
                                 y3="1.154197"
                                 z3="-0.559005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.495268"
                                 y3="0.057231"
                                 z3="-0.507183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.559815"
                                 y3="0.384967"
                                 z3="0.980591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,20,18,15,13,12,14,22,24,19,21,16,6,7,9,10,11,5,17,8,4,3,2,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.3,21.3,22.2,24.1/rA:55OO1NN2CCCC3CC3C3CCCCCC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s3s4s5;s3;s9;s4s10;;s12;s12;s13;s14;s1s2s16;s15;s10;s18;s11;s19;s20;s21s22;s23;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;s20;s21;s23;s23;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2323415 0.1302714 0.0880889</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= 300 300 300 300 300 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 18331 LenP2D= 54856.</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= 310 RedAO= T EigKep= 6.73D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55.</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">-1076.16839956182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.17841928280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010019720985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.50196475134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323545468535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.56679382838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.935170922961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.65872137583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.091927547454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.73646513548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077743759643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74145182400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004986688523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74165591907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204095071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74175135853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095439461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74175962313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008264597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149280882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000266814309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149380516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000996337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149341348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000391675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149405699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000643509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149409376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149409520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149409548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149409549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.74149409552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1076.74149410</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072893511621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.968258597210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.587943840125e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1177236375.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311300 IEndB=      311300 NGot=  2818572288 MDV=  1656375874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1656375874 LenY=  1656279333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.47029693e-01 5.53604378e-01 1.82470436e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007211206 -0.014027684 0.024481506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008339847 0.011179656 -0.034018248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691579 0.002063125 -0.004122199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013437854 -0.000175273 -0.018799114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019881566 0.043447203 0.001600924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006897611 -0.006967977 0.006428941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006444729 -0.004726294 0.001072027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009949782 0.001402986 -0.003409829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005843564 0.001005340 -0.003320944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002676420 0.004604484 0.002192014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665153 -0.003496705 0.001666411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005426458 -0.006553743 -0.004193397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004133328 0.007553694 0.005462550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901082 0.001279799 -0.000029577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006177205 -0.005496254 -0.005192924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006933143 -0.005046491 0.005167326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015599968 -0.037660187 0.012529732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153931 0.005402869 0.002197963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005473031 -0.000629025 0.005304758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493513 -0.005122028 -0.002536195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005605364 -0.002935203 -0.010930672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010909749 0.010410486 0.002284172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606484 0.001807514 0.002696974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004987293 -0.001884046 -0.009190988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006325197 0.000890825 -0.001206228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003473817 -0.004495396 -0.006289008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523755 -0.004834155 0.000570092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011526 0.001070595 -0.003480543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208746 0.006764623 0.003919919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829784 -0.003429874 0.009923115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967367 0.000248714 0.011668446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810655 0.008581925 0.005741136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620596 0.006732558 -0.003004444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415611 0.000714596 0.008132127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273308 -0.007408235 0.002455890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104789 -0.000825429 -0.007466583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171637 -0.000179174 -0.006334600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703605 -0.006521202 0.002406767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349314 0.006840912 -0.002426997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434483 0.001007280 0.008263316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003204508 -0.005781064 -0.004539113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340044 0.001444905 0.005129931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552000 -0.001525440 -0.007977698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946353 -0.007552997 0.002420349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000561785 0.003836913 0.006347170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002881436 0.007359463 -0.002251153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301785 0.001593326 0.008251237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004513730 -0.004824561 -0.001818191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374129 -0.001706467 -0.008029753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002006071 -0.007994785 0.001396022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004784362 0.004483873 0.000656382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082641 0.000359076 -0.004977274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900057 0.006987413 -0.001629322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008153894 0.001701600 -0.000472614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325563 0.001023934 0.007280412</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043447203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007906615</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76504081381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506908043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028266622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506731847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001761970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506932819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002009727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506936911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506937751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506937808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506937816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76506937819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1076.76506938</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071259800076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.839154113460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.524378023466e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1177236375.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311300 IEndB=      311300 NGot=  2818572288 MDV=  1656375874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1656375874 LenY=  1656279333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.071259800076D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11281.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 01:16:31 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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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">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">25  C  1S</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">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="310">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="310">1.13246 0.85921 0.95475 0.90426 1.24000 0.98306 1.17806 0.45856 0.17635 0.38509 1.13253 0.85916 0.97699 0.85287 1.05215 1.27032 1.05481 0.38210 0.44391 0.21616 1.15915 0.83109 0.81989 0.68901 0.96983 1.04180 1.07546 0.14710 0.19919 0.25185 1.15971 0.83029 0.87811 0.76876 0.93405 1.00329 1.00319 -0.05147 0.22726 0.29837 1.17441 0.81392 0.74109 0.64825 0.87435 0.76525 0.92333 0.04683 0.02121 0.16017 1.17425 0.81419 0.72430 0.64720 0.88951 0.89804 0.88975 0.13081 0.16786 0.15177 1.17433 0.81424 0.73476 0.62809 0.78760 0.91757 0.92650 0.07632 0.15047 0.15275 1.17442 0.81408 0.77689 0.30127 0.90580 0.83687 0.80639 0.03790 0.03603 0.14781 1.17428 0.81417 0.72937 0.67113 0.87264 0.86354 0.91304 0.11273 0.15196 0.16065 1.17433 0.81394 0.75056 0.39436 0.86830 0.88593 0.84655 -0.03219 -0.05919 0.02955 1.17437 0.81389 0.75964 0.40922 0.89925 0.83306 0.84646 -0.02014 0.14537 0.15365 1.17428 0.81420 0.72174 0.63384 0.86255 0.88672 0.91230 0.05754 0.12366 0.18994 1.17431 0.81421 0.72321 0.62021 0.86327 0.88018 0.90817 0.06106 0.13937 0.18930 1.17432 0.81422 0.72441 0.63513 0.82856 0.89281 0.92610 0.04943 0.15632 0.20455 1.17430 0.81418 0.72245 0.63051 0.86373 0.88382 0.90591 0.06259 0.13244 0.19102 1.17425 0.81416 0.72567 0.67096 0.88024 0.89622 0.90804 0.11892 0.15723 0.17424 1.17471 0.81386 0.81238 0.25511 0.73589 0.81962 0.86004 0.14476 0.04911 0.05172 1.17431 0.81422 0.72384 0.61663 0.86610 0.88010 0.90474 0.06932 0.13635 0.18719 1.17437 0.81406 0.74983 0.55465 0.89867 0.87711 0.84317 0.06877 0.15903 0.22277 1.17432 0.81423 0.72491 0.61269 0.86352 0.88130 0.90394 0.05499 0.13753 0.18368 1.17439 0.81400 0.75461 0.54880 0.88901 0.88262 0.84102 0.09933 0.12653 0.22368 1.17440 0.81416 0.75321 0.53012 0.89685 0.88019 0.82981 0.07970 0.16207 0.13737 1.17431 0.81428 0.72453 0.60639 0.86114 0.88067 0.90659 0.07817 0.12437 0.18535 1.17441 0.81414 0.75526 0.52873 0.91338 0.86351 0.82894 0.16617 0.04620 0.13726 1.17427 0.81436 0.72507 0.68361 0.89975 0.88516 0.91296 0.19900 0.17439 0.22888 0.50548 0.19847 0.50943 0.24116 0.51179 0.24516 0.51457 0.25768 0.51285 0.25078 0.51166 0.25939 0.51340 0.25776 0.51183 0.23703 0.51342 0.30406 0.51396 0.30292 0.51348 0.29348 0.51185 0.26231 0.51426 0.27734 0.51370 0.27895 0.51381 0.29719 0.50841 0.26260 0.51010 0.26225 0.51362 0.29753 0.51377 0.30096 0.51629 0.26056 0.51323 0.30026 0.51356 0.29872 0.51283 0.23276 0.51422 0.29086 0.51420 0.29221 0.51618 0.25732 0.51600 0.25538 0.51105 0.28042 0.51150 0.27450 0.51099 0.27947</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.271787 -0.241006 -0.184363 -0.051559 -0.168791 -0.487690 -0.362635 0.162547 -0.463531 0.327887 -0.014752 -0.376775 -0.373297 -0.405851 -0.380947 -0.519928 0.282806 -0.372799 -0.362427 -0.351094 -0.353982 -0.257879 -0.355796 -0.228006 -0.697445 0.296054 0.249415 0.243049 0.227744 0.236365 0.228954 0.228834 0.251149 0.182523 0.183114 0.193042 0.225847 0.208401 0.207352 0.188997 0.228990 0.227650 0.188857 0.185271 0.223151 0.186513 0.187724 0.254413 0.194922 0.193587 0.226502 0.228621 0.208522 0.214002 0.209535</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">9.02987773e-01 8.27689182e-01 1.47905364e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2952 2.1038 3.7594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8812</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.8063 -143.2463 -153.3758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.9138 11.2200 -0.6942</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0031 0.5632 -9.5663 8.9138 11.2200 -0.6942</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">175.4016 28.6314 -44.9365 26.9610 51.9715 2.7205 20.8615 21.1375 33.8221 -4.4631</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10112.4271 -5348.2530 -667.3669 -33.8115 -107.6562 -217.3623 -168.0495 -163.3730 -225.0464 -2606.8016 -1837.0208 -1055.3699 -124.5024 22.1559 1.1321</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1076.7650694</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.936E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.763E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.6936216,0.4186999,-7.1123215,6.6272177,8.341767,-0.5161547</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H30N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9029878 0.8276892 1.4790536</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.901753"
                        y3="-1.42978149"
                        z3="0.40098364">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011338 -0.000147334 -0.000001243</array>
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               </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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H30N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.90175"
                        y3="-1.42978"
                        z3="0.40098"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.91941"
                        y3="-2.76585"
                        z3="-1.52232"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.84738"
                        y3="1.76541"
                        z3="0.7448"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0638"
                        y3="0.87519"
                        z3="-0.63353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.30667"
                        y3="-0.23704"
                        z3="-0.41289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.63433"
                        y3="0.33684"
                        z3="0.12669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.21243"
                        y3="1.40897"
                        z3="1.17091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28215"
                        y3="0.84993"
                        z3="-0.13054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06519"
                        y3="2.82554"
                        z3="1.39715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68687"
                        y3="2.94412"
                        z3="0.74052"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2493"
                        y3="1.97117"
                        z3="-0.21186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.34331"
                        y3="-2.71203"
                        z3="0.46676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80617"
                        y3="-2.96813"
                        z3="0.04114"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.57201"
                        y3="-3.93092"
                        z3="0.21473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.73478"
                        y3="-1.76683"
                        z3="0.32901"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.06023"
                        y3="-3.68027"
                        z3="0.60125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67138"
                        y3="-2.62943"
                        z3="-0.30408"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.17844"
                        y3="-1.97295"
                        z3="-0.18119"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.17141"
                        y3="4.00463"
                        z3="1.09805"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.11135"
                        y3="-0.7783"
                        z3="0.12031"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.04711"
                        y3="2.09184"
                        z3="-0.7757"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.46253"
                        y3="4.11673"
                        z3="0.53213"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.54661"
                        y3="-0.97214"
                        z3="-0.42016"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.89897"
                        y3="3.15291"
                        z3="-0.40788"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.47616"
                        y3="0.22127"
                        z3="-0.11064"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.33106"
                        y3="-0.5401"
                        z3="-1.47153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.26415"
                        y3="-0.45404"
                        z3="0.56245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.19111"
                        y3="0.80895"
                        z3="-0.70133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87272"
                        y3="2.29658"
                        z3="1.15484"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.20639"
                        y3="1.00301"
                        z3="2.20413"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.96054"
                        y3="2.60183"
                        z3="2.48474"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.61392"
                        y3="3.78866"
                        z3="1.32566"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.04029"
                        y3="-1.82653"
                        z3="-0.07838"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.31288"
                        y3="-2.44783"
                        z3="1.5447"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.1971"
                        y3="-3.86889"
                        z3="0.56068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.83263"
                        y3="-3.19836"
                        z3="-1.04469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.52897"
                        y3="-4.22096"
                        z3="-0.85335"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.20728"
                        y3="-4.79849"
                        z3="0.79974"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.30572"
                        y3="-0.85566"
                        z3="-0.13706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.75495"
                        y3="-1.57191"
                        z3="1.42186"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.63358"
                        y3="-4.61665"
                        z3="0.47195"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.13448"
                        y3="-3.35488"
                        z3="1.65243"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.15561"
                        y3="-2.15166"
                        z3="-1.27695"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.60351"
                        y3="-2.89276"
                        z3="0.27362"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.1676"
                        y3="4.7523"
                        z3="1.8274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.67607"
                        y3="0.14587"
                        z3="-0.3157"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.15264"
                        y3="-0.61141"
                        z3="1.21722"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.35292"
                        y3="1.33741"
                        z3="-1.50788"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.50265"
                        y3="-1.1343"
                        z3="-1.51668"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.97574"
                        y3="-1.89903"
                        z3="0.01296"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.11821"
                        y3="4.94512"
                        z3="0.82123"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.89743"
                        y3="3.23135"
                        z3="-0.85221"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.08475"
                        y3="1.1542"
                        z3="-0.55901"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.49527"
                        y3="0.05723"
                        z3="-0.50718"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.55982"
                        y3="0.38497"
                        z3="0.98059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 30 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,20,18,15,13,12,14,22,24,19,21,16,6,7,9,10,11,5,17,8,4,3,2,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.3,21.3,22.2,24.1/rA:55OO1NN2CCCC3CC3C3CCCCCC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s3s4s5;s3;s9;s4s10;;s12;s12;s13;s14;s1s2s16;s15;s10;s18;s11;s19;s20;s21s22;s23;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;s20;s21;s23;s23;s22;s24;s25;s25;s25;/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-398.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=000158624-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000158624</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000198 0.000056 0.081423 0.023342</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.953621e-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">2166.7512003599</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C21H30N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.942766"
                                 y3="-1.530169"
                                 z3="-0.278458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.783629"
                                 y3="-3.029163"
                                 z3="1.513798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.119612"
                                 y3="1.678632"
                                 z3="-0.330397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.219785"
                                 y3="0.799202"
                                 z3="0.890539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.390173"
                                 y3="-0.446085"
                                 z3="0.656194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.776467"
                                 y3="0.077267"
                                 z3="0.223236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.475311"
                                 y3="1.264979"
                                 z3="-0.734097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.45507"
                                 y3="0.731847"
                                 z3="0.434953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.440897"
                                 y3="2.845399"
                                 z3="-0.912868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.04555"
                                 y3="3.003269"
                                 z3="-0.302062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.500903"
                                 y3="1.983454"
                                 z3="0.539646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.375144"
                                 y3="-2.567071"
                                 z3="-0.586986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.86963"
                                 y3="-2.754982"
                                 z3="-0.243602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.443578"
                                 y3="-3.8656"
                                 z3="-0.412218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.701172"
                                 y3="-1.469805"
                                 z3="-0.456149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.961203"
                                 y3="-3.688377"
                                 z3="-0.716215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.600473"
                                 y3="-2.768064"
                                 z3="0.304448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.17696"
                                 y3="-1.616919"
                                 z3="-0.023287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.277747"
                                 y3="4.149716"
                                 z3="-0.594086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.012624"
                                 y3="-0.33684"
                                 z3="-0.250181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.808489"
                                 y3="2.14578"
                                 z3="1.061482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.027038"
                                 y3="4.302963"
                                 z3="-0.070748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.480561"
                                 y3="-0.475025"
                                 z3="0.214255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.56939"
                                 y3="3.293243"
                                 z3="0.759528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.312601"
                                 y3="0.804298"
                                 z3="-0.020604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.346362"
                                 y3="-0.842667"
                                 z3="1.682818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.370472"
                                 y3="-0.714769"
                                 z3="-0.258293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.325974"
                                 y3="0.433314"
                                 z3="1.111925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.19258"
                                 y3="2.09837"
                                 z3="-0.611315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.488425"
                                 y3="0.953581"
                                 z3="-1.799573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.370467"
                                 y3="2.72691"
                                 z3="-2.019598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.049577"
                                 y3="3.756852"
                                 z3="-0.732354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.042378"
                                 y3="-1.762919"
                                 z3="0.051322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.278453"
                                 y3="-2.211296"
                                 z3="-1.634241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.296652"
                                 y3="-3.576033"
                                 z3="-0.858124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.960429"
                                 y3="-3.077994"
                                 z3="0.814765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.333015"
                                 y3="-4.245285"
                                 z3="0.622372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.047858"
                                 y3="-4.649755"
                                 z3="-1.08784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.23304"
                                 y3="-0.636384"
                                 z3="0.107597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.658916"
                                 y3="-1.177932"
                                 z3="-1.526543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.463674"
                                 y3="-4.670989"
                                 z3="-0.650987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.104493"
                                 y3="-3.277299"
                                 z3="-1.729547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.215594"
                                 y3="-1.893135"
                                 z3="1.051586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.642203"
                                 y3="-2.460203"
                                 z3="-0.576467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.698918"
                                 y3="4.932975"
                                 z3="-1.238291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.536054"
                                 y3="0.511719"
                                 z3="0.285086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.993119"
                                 y3="-0.070942"
                                 z3="-1.327997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.197153"
                                 y3="1.353186"
                                 z3="1.709178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.497063"
                                 y3="-0.736373"
                                 z3="1.292217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.951308"
                                 y3="-1.326969"
                                 z3="-0.318149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.611651"
                                 y3="5.198303"
                                 z3="-0.30806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.579277"
                                 y3="3.402965"
                                 z3="1.170127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.87973"
                                 y3="1.663581"
                                 z3="0.526059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.357276"
                                 y3="0.678812"
                                 z3="0.319474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.335803"
                                 y3="1.069529"
                                 z3="-1.0947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,20,18,15,13,12,14,22,24,19,21,16,6,7,9,10,11,5,17,8,4,3,2,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,20.3,21.3,22.2,24.1/rA:55OO1NN2CCCC3CC3C3CCCCCC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s3s4s5;s3;s9;s4s10;;s12;s12;s13;s14;s1s2s16;s15;s10;s18;s11;s19;s20;s21s22;s23;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s20;s20;s21;s23;s23;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2323415 0.1302714 0.0880889</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= 22155 NPrTT= 111300 LenC2= 18331 LenP2D= 54856.</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= 310 RedAO= T EigKep= 6.73D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55.</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">-1076.23172956474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.21353402987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018195534869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.51890189167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305367861793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.63404576557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.884856126098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.69144671934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.057400953771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.75409655345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062649834107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76356126024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009464706799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76440340855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000842148303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76454277676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139368215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76455328379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010507024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491850267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365218879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491884282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491896816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491925715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491932424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491932672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491932686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491932690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76491932692</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">-1076.76491933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071260467298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.839155535000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.524378948015e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1177236895.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311820 IEndB=      311820 NGot=  2818572288 MDV=  1656375354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1656375354 LenY=  1656278813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 2818571424 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1176941156.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.86D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.70D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 6.96D-01 7.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.93D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.83D-08 2.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.09D-12 9.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.16D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 168 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 248.57 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">298.394 32.227 270.096 19.771 -18.097 177.221</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.677 45.955 441.002 56.476 -61.234 354.077</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">PT5597.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 01:28:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.80255 -18.75685 -14.03966 -13.97690 -10.02380 -9.97204 -9.96796 -9.95275 -9.95179 -9.93255 -9.92052 -9.91711 -9.90710 -9.90586 -9.90279 -9.90233 -9.89634 -9.89319 -9.88048 -9.87661 -9.87612 -9.87580 -9.87504 -9.87364 -9.87337 -1.00112 -0.93046 -0.90914 -0.82846 -0.77337 -0.74516 -0.72647 -0.71256 -0.69128 -0.68397 -0.68008 -0.65541 -0.64415 -0.62271 -0.60673 -0.57616 -0.56205 -0.55018 -0.53850 -0.52126 -0.50570 -0.50120 -0.49842 -0.48865 -0.47521 -0.45501 -0.44911 -0.44038 -0.41718 -0.41540 -0.41146 -0.40487 -0.40050 -0.39673 -0.39247 -0.38870 -0.37801 -0.37492 -0.37002 -0.36664 -0.35987 -0.35335 -0.34848 -0.34617 -0.33955 -0.33508 -0.32910 -0.32834 -0.31791 -0.31312 -0.31216 -0.30198 -0.30043 -0.29662 -0.29228 -0.28688 -0.27647 -0.27551 -0.26731 -0.26484 -0.26122 -0.25413 -0.24823 -0.24102 -0.22491 -0.21987 -0.20482 -0.17237</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.06037 -0.04054 -0.03628 0.00741 0.05763 0.07460 0.07729 0.08159 0.08674 0.09317 0.09736 0.09936 0.10355 0.10558 0.10787 0.11361 0.12025 0.12469 0.12647 0.13444 0.13726 0.14153 0.14468 0.14726 0.14935 0.15279 0.15631 0.15865 0.16423 0.16733 0.16909 0.17456 0.17691 0.18306 0.18514 0.18590 0.18907 0.19137 0.19364 0.19869 0.20072 0.20275 0.20630 0.20926 0.21705 0.21858 0.22342 0.22589 0.22755 0.23128 0.23439 0.24402 0.24675 0.25236 0.25558 0.26185 0.26518 0.26843 0.27402 0.28082 0.28455 0.28497 0.29310 0.29565 0.29953 0.30419 0.31144 0.31631 0.31769 0.32215 0.32702 0.33062 0.33435 0.34063 0.34529 0.35293 0.35807 0.36226 0.36406 0.37131 0.37585 0.37665 0.38080 0.38509 0.39032 0.40034 0.40120 0.40666 0.40971 0.41469 0.42134 0.42315 0.43102 0.43717 0.44019 0.44318 0.45241 0.46226 0.46355 0.47376 0.48156 0.48398 0.49464 0.49875 0.50595 0.51170 0.51475 0.51802 0.52729 0.53327 0.53984 0.54495 0.54851 0.55833 0.57357 0.58132 0.59708 0.60856 0.61804 0.62934 0.65326 0.67366 0.68208 0.68438 0.69172 0.72142 0.73140 0.75055 0.75992 0.78354 0.80170 0.80837 0.83018 0.84407 0.85862 0.86551 0.87716 0.89423 0.90347 0.91774 0.92502 0.93051 0.93403 0.94369 0.95416 0.96761 0.97060 0.98873 0.99661 0.99964 1.00936 1.01869 1.02296 1.03589 1.04390 1.04576 1.05443 1.05666 1.08694 1.08986 1.09444 1.10219 1.10557 1.11513 1.12856 1.13651 1.14502 1.16158 1.16649 1.16770 1.18151 1.19288 1.19802 1.20736 1.21389 1.24163 1.24979 1.26625 1.29904 1.31394 1.32760 1.34006 1.36037 1.41060 1.42840 1.44938 1.49298 1.52689 1.55662 1.57234 1.69299 1.76526 22.32638 22.41323 22.46495 22.50830 22.52725 22.54954 22.56639 22.58640 22.59544 22.60218 22.61480 22.62705 22.64959 22.65985 22.66589 22.68321 22.68682 22.69138 22.70229 22.71527 22.79005 31.51100 31.60469 41.51754 41.54403</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.271772 -0.241028 -0.184650 -0.052087 -0.169164 -0.487582 -0.362706 0.163714 -0.463355 0.327819 -0.014795 -0.376572 -0.373398 -0.406051 -0.380778 -0.519933 0.282886 -0.372809 -0.362443 -0.351016 -0.354001 -0.257906 -0.355734 -0.228036 -0.697487 0.296058 0.249439 0.243046 0.227747 0.236362 0.228921 0.228817 0.251029 0.182492 0.183135 0.193060 0.225912 0.208435 0.207290 0.188947 0.229005 0.227671 0.188847 0.185265 0.223135 0.186489 0.187689 0.254414 0.194899 0.193563 0.226514 0.228624 0.208526 0.214016 0.209536</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O 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="25">-0.271772 -0.241028 -0.184650 -0.052087 0.126893 0.004903 0.101402 0.163714 -0.005617 0.327819 -0.014795 0.056948 0.002797 0.028297 0.015459 -0.063258 0.282886 0.001303 -0.139308 0.023162 -0.099586 -0.031391 0.032728 0.000589 -0.065409</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">-1.02241748e+00 8.88770155e-01 -1.36127339e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98394427e+02 3.22268629e+01 2.70096482e+02 1.97712069e+01 -1.80973611e+01 1.77221084e+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">-23.2897 -5.1887 -1.8098 -0.0007 -0.0005 -0.0003 7.1159 11.0034 14.7916</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">-20.2652 10.6864 14.4040 27.1450 33.2460 39.1422 49.5072 59.7678 70.6098 86.9180 101.7812 121.8585 134.3534 138.6396 145.3810 151.3481 183.7364 207.2684 218.5347 224.1414 228.5811 236.6291 267.2880 277.3532 307.5905 339.9560 388.9277 398.9325 414.0788 442.3632 447.7620 464.4808 487.6705 544.7236 554.6384 574.3284 601.7111 656.2871 668.9860 685.1834 718.1429 720.7497 724.7749 730.3463 739.1120 751.8584 771.8557 780.8483 785.0210 823.2787 845.0657 854.6111 862.7066 873.0958 884.2306 886.2425 908.7970 937.2611 943.0873 949.1911 974.8205 983.2119 996.3817 1007.2200 1015.5841 1031.5779 1033.4687 1039.5114 1046.9717 1063.4550 1069.6694 1079.0880 1079.9278 1084.6751 1095.2790 1102.9545 1117.4848 1132.9954 1166.4995 1170.9246 1182.7005 1185.1944 1200.7368 1204.3053 1207.3116 1220.3298 1220.6780 1227.3294 1233.3347 1255.0087 1263.7862 1265.6601 1278.1951 1278.9091 1283.6445 1288.0867 1290.3763 1295.7095 1309.8988 1311.7800 1319.5572 1325.4673 1328.4782 1333.5963 1348.8872 1353.0640 1365.2535 1378.0663 1387.0054 1424.1702 1445.4179 1452.8762 1455.7402 1459.8947 1460.5117 1463.8231 1465.3816 1470.8932 1471.8727 1476.1797 1478.9864 1485.4074 1488.4164 1490.0034 1506.0733 1577.7780 1596.5800 1631.0999 1646.4467 2891.9535 2947.2831 2949.3419 2951.1442 2951.4521 2957.8561 2958.7060 2962.4516 2966.7492 2970.2975 2980.1906 2982.0867 2988.6131 2999.8533 3012.2009 3015.3398 3018.9045 3024.4324 3034.9297 3036.5082 3049.4445 3066.6938 3068.6676 3081.5476 3088.7466 3107.5969 3108.1410 3131.5085 3150.4304 3165.2444</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">1.7790 3.4323 4.3371 5.8801 3.9180 3.8318 4.3085 4.5493 3.4349 1.6472 3.0153 3.1399 1.9598 2.2145 3.0343 2.6987 3.3333 3.5048 4.9863 3.5636 1.1203 3.8093 3.7203 3.1933 3.6954 4.4456 3.9396 3.5791 3.3095 3.3709 3.0404 3.4554 3.1314 3.7475 5.8355 4.5779 6.8241 4.8197 4.1907 3.2485 1.0621 4.1259 1.1482 2.0659 1.6374 1.8328 1.6808 3.4513 1.4135 2.8219 2.3670 2.0702 3.4249 1.3914 1.7034 1.8856 2.1649 1.6889 1.4040 2.2778 2.9508 1.3215 4.2279 1.2425 1.7171 2.1428 2.7016 2.2439 2.6755 2.3917 2.2743 2.1340 2.2928 2.8409 1.9544 2.4720 1.9765 2.6085 1.1191 1.2139 1.9212 1.7637 1.8913 1.8823 1.4093 1.2920 1.4005 1.7607 1.3621 1.3128 1.4016 1.3200 1.0786 1.6922 1.2028 1.7152 1.1138 1.1995 1.1920 1.3324 1.4483 1.7137 1.5283 1.4476 1.5800 1.6538 1.5281 5.4110 1.2171 2.4907 2.4611 1.1049 1.1033 1.0775 1.0707 1.0709 1.0762 2.2606 1.1016 1.0429 1.0818 1.0864 1.0964 1.1388 1.2589 6.3754 5.8328 7.6734 10.1249 1.0681 1.0586 1.0587 1.0591 1.0898 1.0602 1.0649 1.0610 1.0587 1.0367 1.0633 1.0933 1.0961 1.1005 1.0882 1.0748 1.0915 1.1023 1.0723 1.1042 1.1038 1.1007 1.0992 1.0870 1.1027 1.0887 1.1018 1.0874 1.0933 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0004 0.0002 0.0005 0.0026 0.0026 0.0035 0.0062 0.0096 0.0101 0.0073 0.0184 0.0275 0.0208 0.0251 0.0378 0.0364 0.0663 0.0887 0.1403 0.1055 0.0345 0.1257 0.1566 0.1447 0.2060 0.3027 0.3511 0.3356 0.3343 0.3886 0.3591 0.4392 0.4388 0.6552 1.0577 0.8897 1.4557 1.2231 1.1050 0.8985 0.3227 1.2628 0.3554 0.6493 0.5270 0.6104 0.5900 1.2398 0.5132 1.1269 0.9959 0.8908 1.5018 0.6249 0.7847 0.8726 1.0535 0.8741 0.7357 1.2091 1.6521 0.7527 2.4730 0.7427 1.0434 1.3435 1.7001 1.4286 1.7279 1.5937 1.5332 1.4640 1.5755 1.9693 1.3814 1.7718 1.4542 1.9729 0.8972 0.9806 1.5834 1.4596 1.6066 1.6085 1.2103 1.1336 1.2295 1.5627 1.2207 1.2183 1.3190 1.2458 1.0383 1.6307 1.1678 1.6767 1.0927 1.1865 1.2051 1.3509 1.4858 1.7739 1.5891 1.5169 1.6938 1.7838 1.6781 6.0544 1.3796 2.9765 3.0295 1.3741 1.3776 1.3531 1.3457 1.3520 1.3616 2.8816 1.4061 1.3389 1.3942 1.4123 1.4311 1.4896 1.6824 9.3508 8.7602 12.0282 16.1710 5.2630 5.4180 5.4262 5.4348 5.5934 5.4649 5.4922 5.4860 5.4902 5.3889 5.5640 5.7283 5.7680 5.8351 5.8171 5.7575 5.8610 5.9410 5.8190 5.9983 6.0474 6.0988 6.0988 6.0815 6.1984 6.1944 6.2711 6.2825 6.3934 6.4937</array>
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                        id="a19"
                        x3="-0.171408"
                        y3="4.00463"
                        z3="1.098054"/>
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                        x3="-5.111353"
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                        x3="-1.047113"
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                        z3="-0.7757"/>
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                        id="a22"
                        x3="-1.462527"
                        y3="4.116729"
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                        id="a23"
                        x3="-6.546605"
                        y3="-0.972142"
                        z3="-0.420162"/>
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                        x3="-1.898968"
                        y3="3.152913"
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                        z3="-0.110635"/>
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                        z3="-0.701325"/>
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                        id="a29"
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                        y3="2.296577"
                        z3="1.154838"/>
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                        y3="1.003006"
                        z3="2.20413"/>
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                        x3="1.960535"
                        y3="2.601829"
                        z3="2.484743"/>
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                        id="a50"
                        x3="-6.975737"
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                        id="a51"
                        x3="-2.118205"
                        y3="4.945118"
                        z3="0.821229"/>
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                        id="a52"
                        x3="-2.897429"
                        y3="3.231352"
                        z3="-0.852208"/>
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                        id="a53"
                        x3="-7.084747"
                        y3="1.154197"
                        z3="-0.559005"/>
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                        id="a54"
                        x3="-8.495268"
                        y3="0.057231"
                        z3="-0.507183"/>
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                        id="a55"
                        x3="-7.559815"
                        y3="0.384967"
                        z3="0.980591"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
