<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.98739"
                        y3="0.88958"
                        z3="2.08551"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.99483"
                        y3="3.41504"
                        z3="-1.76751"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.74193"
                        y3="2.31946"
                        z3="0.27259"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.90205"
                        y3="-0.54849"
                        z3="0.13657"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.40868"
                        y3="0.5908"
                        z3="0.05272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.75189"
                        y3="0.5620"
                        z3="0.80267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.48512"
                        y3="1.56594"
                        z3="-1.15413"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.91916"
                        y3="-0.7878"
                        z3="-0.34959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31787"
                        y3="1.21311"
                        z3="0.97458"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.76967"
                        y3="-0.55828"
                        z3="1.84463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64168"
                        y3="-1.91841"
                        z3="1.15317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.50134"
                        y3="-1.95763"
                        z3="0.17343"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34649"
                        y3="2.5564"
                        z3="-0.99703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.45473"
                        y3="3.05624"
                        z3="0.75591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.83189"
                        y3="-0.8996"
                        z3="-1.23466"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.72959"
                        y3="2.61768"
                        z3="0.02102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.01522"
                        y3="-3.21414"
                        z3="-0.23155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20464"
                        y3="1.22802"
                        z3="0.45367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.35424"
                        y3="-2.14903"
                        z3="-1.62728"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.9529"
                        y3="-3.31151"
                        z3="-1.12808"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.39361"
                        y3="0.75644"
                        z3="-0.40135"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.97648"
                        y3="-1.67683"
                        z3="-0.2177"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.29992"
                        y3="-0.82328"
                        z3="-0.33678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.22705"
                        y3="-2.86832"
                        z3="0.70803"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.29169"
                        y3="0.06957"
                        z3="0.41138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.57557"
                        y3="0.41066"
                        z3="0.07608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.94372"
                        y3="1.5392"
                        z3="1.28628"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44921"
                        y3="2.10976"
                        z3="-1.1958"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.42325"
                        y3="1.04101"
                        z3="-2.1275"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.69716"
                        y3="-0.51525"
                        z3="2.44391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.93009"
                        y3="-0.41733"
                        z3="2.56261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.58365"
                        y3="-2.16596"
                        z3="0.61832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.51558"
                        y3="-2.71128"
                        z3="1.91994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.27874"
                        y3="4.14483"
                        z3="0.59672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.54793"
                        y3="2.88158"
                        z3="1.85383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.34544"
                        y3="-0.00258"
                        z3="-1.61952"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.55739"
                        y3="2.64749"
                        z3="-1.07465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.52507"
                        y3="3.3654"
                        z3="0.21355"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46996"
                        y3="-4.12084"
                        z3="0.16493"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.37525"
                        y3="0.49468"
                        z3="0.3901"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4984"
                        y3="1.23168"
                        z3="1.52364"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.48316"
                        y3="-2.2204"
                        z3="-2.31869"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58489"
                        y3="-4.28942"
                        z3="-1.4350"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.1035"
                        y3="0.70128"
                        z3="-1.47181"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.21285"
                        y3="1.50676"
                        z3="-0.33479"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.06425"
                        y3="-1.98988"
                        z3="-1.27978"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.92687"
                        y3="-1.32561"
                        z3="-0.07465"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.41793"
                        y3="-0.69236"
                        z3="-1.43381"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.53678"
                        y3="-1.88903"
                        z3="-0.11674"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.44847"
                        y3="-3.62801"
                        z3="0.5897"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.19714"
                        y3="-3.34047"
                        z3="0.51998"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.22651"
                        y3="-2.54696"
                        z3="1.75956"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.12859"
                        y3="0.00507"
                        z3="1.4964"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.18313"
                        y3="1.1246"
                        z3="0.13658"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.3238"
                        y3="-0.2295"
                        z3="0.20606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C21H30N2O2"/>
               <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/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,19,18,16,10,17,11,15,6,21,14,7,12,8,13,9,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,12.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55O1O1NNCCCC3C3CCC3C3CC3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s5;s6;s10;s8s11;s2s3s7;s3;s8;s14;s12;s16;s15;s17s19;s4s18;s4;s4;s22;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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-21040.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=000206628.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206628</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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">9 13 9 13 14 21 22 23 6 7 8 9 10 26 27 13 28 29 12 15 11 30 31 12 32 33 17 16 34 35 19 36 18 37 38 20 39 21 40 41 20 42 43 44 45 24 46 47 25 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.2034 1.2061 1.4313 1.426 1.4861 1.5002 1.5018 1.5012 1.5387 1.5535 1.5172 1.5579 1.53 1.1087 1.1071 1.5173 1.1077 1.1076 1.4075 1.4064 1.5312 1.1051 1.1137 1.5039 1.1112 1.1102 1.4068 1.5355 1.1142 1.1156 1.3941 1.0906 1.531 1.1095 1.1086 1.3935 1.0891 1.5385 1.1089 1.1096 1.3996 1.0883 1.089 1.1104 1.1129 1.5295 1.1107 1.116 1.5299 1.1111 1.1137 1.0942 1.0952 1.0995 1.0991 1.0956 1.094</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="108">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 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">9 9 13 21 21 22 6 6 6 7 7 8 5 5 5 10 10 26 5 5 5 13 13 28 5 5 12 1 1 3 6 6 6 11 11 30 10 10 10 12 12 32 8 8 11 2 2 3 3 3 3 16 16 34 8 8 19 14 14 14 18 18 37 12 12 20 16 16 16 21 21 40 15 15 20 17 17 19 4 4 4 18 18 44 4 4 4 24 24 46 4 4 4 25 25 48 22 22 22 50 50 51 23 23 23 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 14 14 22 23 23 7 8 9 8 9 9 10 26 27 26 27 27 13 28 29 28 29 29 12 15 15 3 5 5 11 30 31 30 31 31 12 32 33 32 33 33 11 17 17 3 7 7 16 34 35 34 35 35 19 36 36 18 37 38 37 38 38 20 39 39 21 40 41 40 41 41 20 42 42 19 43 43 18 44 45 44 45 45 24 46 47 46 47 47 25 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">113.2351 123.2133 123.2686 111.1043 111.207 111.2214 110.3309 113.1966 109.2876 112.3486 104.0887 107.0952 110.8403 109.3709 110.3445 109.7375 110.2915 106.1429 107.0014 112.3483 112.4869 109.6678 111.0045 104.3738 121.5481 119.2433 119.1803 123.3744 129.1385 107.476 109.9926 110.5198 109.7315 110.4654 109.9109 106.1519 112.3794 110.146 109.3905 108.8687 110.1937 105.6428 122.2791 119.5015 118.2183 124.2942 128.1273 107.57 111.7969 108.1042 108.0424 109.9883 110.9121 107.8645 120.8883 120.1008 119.0097 112.4339 109.6393 108.6639 110.5852 109.9066 105.3523 120.7335 119.6376 119.6277 111.1587 110.6086 110.5888 110.0861 109.4094 104.8016 119.8278 120.0893 120.0828 119.8358 120.1122 120.0508 109.2231 113.0161 108.3914 110.4293 109.2066 106.467 109.9712 112.869 108.2367 110.2573 108.7631 106.5936 110.036 112.8702 108.1139 110.1957 108.9042 106.5735 111.0281 112.15 110.5525 108.2032 107.8176 106.8968 110.6291 112.0302 111.1164 106.8226 108.0133 108.0377</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">13 13 14 14 9 9 14 14 9 9 9 13 13 13 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 26 26 26 27 27 27 5 5 28 28 29 29 5 5 15 15 5 5 12 12 6 6 6 30 30 30 31 31 31 10 10 32 32 33 33 8 8 11 11 3 3 3 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 12 12 39 39 16 16 16 40 40 40 41 41 41 15 15 42 42 4 4 4 46 46 46 47 47 47 4 4 4 48 48 48 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">9 9 9 9 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 24 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="161">1 5 1 5 2 7 2 7 16 34 35 16 34 35 18 44 45 18 44 45 24 46 47 24 46 47 25 48 49 25 48 49 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 12 15 12 15 12 15 1 3 1 3 1 3 11 30 31 11 30 31 11 30 31 2 3 2 3 2 3 11 17 11 17 19 36 19 36 12 32 33 12 32 33 12 32 33 8 17 8 17 8 17 20 39 20 39 18 37 38 18 37 38 18 37 38 20 42 20 42 21 40 41 21 40 41 21 40 41 19 43 19 43 4 44 45 4 44 45 4 44 45 17 43 17 43 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">176.6073 -2.2783 -9.3296 171.7848 178.0472 -2.9341 3.9878 -176.9935 -100.7335 138.0637 21.5809 72.7393 -48.4634 -164.9463 -74.6332 48.7174 166.4794 160.8994 -75.75 42.012 160.6201 -75.8004 41.9299 -74.9206 48.6589 166.3891 -74.3333 49.2153 166.8418 161.2655 -75.1859 42.4406 -170.5616 -49.4388 66.9648 -43.6954 77.4274 -166.169 75.5662 -163.311 -46.9074 -125.0732 -4.6602 112.7704 107.5899 -131.997 -14.5664 -7.9329 112.4801 -130.0893 12.7937 -169.1574 138.5879 -43.3633 -107.7215 70.3274 -54.6333 124.1669 -172.4955 6.3048 68.3386 -112.8612 63.0463 -174.7154 -57.9843 -57.8599 64.3784 -178.8905 -174.4492 -52.211 64.5201 -174.1371 6.8935 63.754 -115.2154 -51.0567 129.9738 -0.2639 -179.8701 -178.314 2.0799 179.9876 -0.3956 -1.9168 177.6999 -49.5706 72.0027 -172.3008 -171.8411 -50.2678 65.4287 71.3523 -167.0744 -51.3778 18.9845 -161.4045 -103.3148 76.2963 141.261 -39.128 -0.9424 179.4544 179.4354 -0.1677 73.0679 -50.3825 -165.0435 -166.8269 69.7227 -44.9383 -47.5891 -171.0395 74.2995 0.576 -179.538 -179.0449 0.8411 -174.0798 -51.4654 64.1815 -51.159 71.4555 -172.8977 64.7403 -172.6453 -56.9984 -0.4087 179.9788 179.1945 -0.4179 -174.9326 60.1951 -56.5536 62.1518 -62.7205 -179.4691 -52.5092 -177.3815 65.8699 0.5964 -179.7909 -179.2896 0.3231 -169.6945 69.1185 -50.0752 65.2149 -55.9721 -175.1658 -51.3283 -172.5152 68.2911 -50.4866 68.5864 -170.4599 -175.5812 -56.5082 64.4456 67.8527 -173.0743 -52.1205</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19407 LenP2D= 59638.</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= 5.00D-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 13 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:newval" size="326">2.37000 2.37210 2.67636 2.67144 2.79200 2.80828 2.81312 2.81290 2.94058 2.94770 2.92264 2.94743 2.91157 2.09630 2.09189 2.88806 2.08989 2.08145 2.69099 2.68472 2.91157 2.09023 2.08681 2.88240 2.09931 2.09084 2.68185 2.92281 2.08768 2.08785 2.66238 2.07342 2.91860 2.09315 2.09578 2.66247 2.07376 2.91833 2.09181 2.09046 2.67203 2.07065 2.07036 2.12135 2.09081 2.91154 2.12007 2.08728 2.91220 2.11861 2.08834 2.09084 2.08872 2.08544 2.08590 2.08854 2.09070 1.97477 2.16119 2.14636 1.96200 1.96355 1.96322 1.94022 1.95128 1.92040 1.96791 1.79576 1.88079 1.96758 1.88306 1.90321 1.90712 1.93181 1.86778 1.86285 1.94087 1.98183 1.88231 1.92549 1.86877 2.12421 2.08123 2.07738 2.16097 2.22765 1.89455 1.91509 1.91715 1.90669 1.91880 1.92403 1.88179 1.97101 1.90479 1.92711 1.89608 1.90857 1.85224 2.13466 2.07365 2.07467 2.16939 2.23383 1.87941 1.96972 1.87241 1.85968 1.91757 1.93244 1.90983 2.12172 2.09171 2.06975 1.98863 1.89890 1.87186 1.93127 1.91109 1.85661 2.12568 2.07017 2.08733 1.94979 1.91519 1.92565 1.92179 1.89512 1.85382 2.08505 2.09573 2.10240 2.08283 2.09896 2.10139 1.97634 1.94644 1.88520 1.90870 1.88806 1.85398 1.97425 1.94073 1.88368 1.91736 1.88484 1.85809 1.97324 1.94384 1.88044 1.91579 1.89009 1.85552 1.92521 1.95929 1.91733 1.87896 1.89526 1.88610 1.91954 1.95581 1.92783 1.88323 1.89893 1.87683 3.04018 -0.09658 -0.05767 3.08875 -3.12487 -0.01660 -0.02659 3.08167 -1.78219 2.38639 0.34231 1.40735 -0.70725 -2.75134 -1.34224 0.81949 2.85045 2.70313 -1.41832 0.61263 2.72519 -1.39082 0.64102 -1.32000 0.84717 2.87901 -1.32266 0.84409 2.87262 2.72335 -1.39309 0.63544 -2.98592 -0.87846 1.14433 -0.76968 1.33778 -2.92261 1.31955 -2.85618 -0.83338 -2.22307 -0.17435 1.93466 1.85301 -2.38146 -0.27244 -0.16818 1.88054 -2.29363 0.24749 -2.92394 2.44867 -0.72276 -1.86488 1.24687 -0.90536 2.23116 -2.97419 0.16234 1.22621 -1.92045 1.08837 -3.08352 -1.02278 -1.00528 1.10602 -3.11642 -3.05786 -0.94657 1.11417 -3.05481 0.12172 1.14137 -1.96528 -0.89413 2.28240 -0.04124 3.12305 3.13013 0.01123 -3.12477 0.02016 -0.01220 3.13272 -0.84278 1.26796 -2.98566 -2.95308 -0.84234 1.18722 1.25787 -2.91458 -0.88502 0.34542 -2.81887 -1.77026 1.34863 2.49860 -0.66569 -0.00425 3.14110 -3.12395 0.02141 1.17473 -0.98899 -2.99054 -3.01970 1.09976 -0.90178 -0.90815 -3.07188 1.20977 0.00576 -3.13661 -3.13912 0.00169 -3.10615 -0.96963 1.06715 -0.95998 1.17654 -3.06987 1.08105 -3.06562 -1.02884 -0.00221 -3.13941 3.13559 -0.00161 -3.10554 0.99540 -1.01668 1.04490 -1.13734 3.13377 -0.97798 3.12297 1.11089 0.00151 3.13870 -3.13930 -0.00211 -3.09042 1.09733 -1.00175 1.01287 -1.08257 3.10153 -1.00692 -3.10236 1.08175 -1.00754 1.08714 -3.10382 3.09363 -1.09487 0.99735 1.07482 -3.11369 -1.02146</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">0.000085 0.000008 0.003797 0.000908</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">-6.175456e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">9 13 9 13 14 21 22 23 6 7 8 9 10 26 27 13 28 29 12 15 11 30 31 12 32 33 17 16 34 35 19 36 18 37 38 20 39 21 40 41 20 42 43 44 45 24 46 47 25 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.2542 1.2553 1.4163 1.4137 1.4774 1.486 1.4886 1.4885 1.5561 1.5598 1.5466 1.5598 1.5407 1.1093 1.107 1.5283 1.1059 1.1015 1.424 1.4207 1.5407 1.1061 1.1043 1.5253 1.1109 1.1064 1.4192 1.5467 1.1048 1.1049 1.4089 1.0972 1.5444 1.1077 1.109 1.4089 1.0974 1.5443 1.1069 1.1062 1.414 1.0957 1.0956 1.1226 1.1064 1.5407 1.1219 1.1045 1.5411 1.1211 1.1051 1.1064 1.1053 1.1036 1.1038 1.1052 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">9 9 13 21 21 22 6 6 6 7 7 8 5 5 5 10 10 26 5 5 5 13 13 28 5 5 12 1 1 3 6 6 6 11 11 30 10 10 10 12 12 32 8 8 11 2 2 3 3 3 3 16 16 34 8 8 19 14 14 14 18 18 37 12 12 20 16 16 16 21 21 40 15 15 20 17 17 19 4 4 4 18 18 44 4 4 4 24 24 46 4 4 4 25 25 48 22 22 22 50 50 51 23 23 23 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 14 14 22 23 23 7 8 9 8 9 9 10 26 27 26 27 27 13 28 29 28 29 29 12 15 15 3 5 5 11 30 31 30 31 31 12 32 33 32 33 33 11 17 17 3 7 7 16 34 35 34 35 35 19 36 36 18 37 38 37 38 38 20 39 39 21 40 41 40 41 41 20 42 42 19 43 43 18 44 45 44 45 45 24 46 47 46 47 47 25 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">13 13 14 14 9 9 14 14 9 9 9 13 13 13 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 26 26 26 27 27 27 5 5 28 28 29 29 5 5 15 15 5 5 12 12 6 6 6 30 30 30 31 31 31 10 10 32 32 33 33 8 8 11 11 3 3 3 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 12 12 39 39 16 16 16 40 40 40 41 41 41 15 15 42 42 4 4 4 46 46 46 47 47 47 4 4 4 48 48 48 49 49</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <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>
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                                 id="a1"
                                 x3="0.98739"
                                 y3="0.889579"
                                 z3="2.085511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.994831"
                                 y3="3.415044"
                                 z3="-1.767506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.741927"
                                 y3="2.319463"
                                 z3="0.272593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.90205"
                                 y3="-0.548485"
                                 z3="0.136574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.408675"
                                 y3="0.590802"
                                 z3="0.052722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.751894"
                                 y3="0.562003"
                                 z3="0.802668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.485123"
                                 y3="1.565942"
                                 z3="-1.154133">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.919156"
                                 y3="-0.787802"
                                 z3="-0.349592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.317873"
                                 y3="1.213109"
                                 z3="0.974582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.769665"
                                 y3="-0.558282"
                                 z3="1.844632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.641678"
                                 y3="-1.918407"
                                 z3="1.153173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.501342"
                                 y3="-1.957627"
                                 z3="0.173429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.346494"
                                 y3="2.5564"
                                 z3="-0.997031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.454731"
                                 y3="3.056236"
                                 z3="0.755906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.831892"
                                 y3="-0.899599"
                                 z3="-1.234658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.729591"
                                 y3="2.617683"
                                 z3="0.021023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.015221"
                                 y3="-3.21414"
                                 z3="-0.231551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.20464"
                                 y3="1.228019"
                                 z3="0.453672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.35424"
                                 y3="-2.149031"
                                 z3="-1.627276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.952902"
                                 y3="-3.311509"
                                 z3="-1.12808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.393612"
                                 y3="0.756435"
                                 z3="-0.401352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.976479"
                                 y3="-1.676834"
                                 z3="-0.217697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.299924"
                                 y3="-0.823284"
                                 z3="-0.33678">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.227047"
                                 y3="-2.868319"
                                 z3="0.70803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.291691"
                                 y3="0.06957"
                                 z3="0.411383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.575573"
                                 y3="0.410662"
                                 z3="0.07608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.943724"
                                 y3="1.539197"
                                 z3="1.286278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.449212"
                                 y3="2.109763"
                                 z3="-1.195795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.423247"
                                 y3="1.041007"
                                 z3="-2.127503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.697162"
                                 y3="-0.515245"
                                 z3="2.443911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.93009"
                                 y3="-0.417325"
                                 z3="2.562614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.583648"
                                 y3="-2.165955"
                                 z3="0.618318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.515578"
                                 y3="-2.71128"
                                 z3="1.919942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.278742"
                                 y3="4.144827"
                                 z3="0.596719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.54793"
                                 y3="2.881581"
                                 z3="1.853825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.345435"
                                 y3="-0.002578"
                                 z3="-1.619518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.557389"
                                 y3="2.647486"
                                 z3="-1.074652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.525066"
                                 y3="3.365401"
                                 z3="0.213548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.469957"
                                 y3="-4.120841"
                                 z3="0.164925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.375249"
                                 y3="0.494679"
                                 z3="0.390104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.498399"
                                 y3="1.231678"
                                 z3="1.52364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.483157"
                                 y3="-2.220399"
                                 z3="-2.318685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.584894"
                                 y3="-4.289417"
                                 z3="-1.435001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.103502"
                                 y3="0.701281"
                                 z3="-1.471805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.212851"
                                 y3="1.506763"
                                 z3="-0.334785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.064248"
                                 y3="-1.989883"
                                 z3="-1.279777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.926872"
                                 y3="-1.325607"
                                 z3="-0.074646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.417925"
                                 y3="-0.692363"
                                 z3="-1.433813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.536783"
                                 y3="-1.889031"
                                 z3="-0.116737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.448473"
                                 y3="-3.628012"
                                 z3="0.589699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.197138"
                                 y3="-3.340469"
                                 z3="0.519977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.226513"
                                 y3="-2.546962"
                                 z3="1.759562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.128587"
                                 y3="0.005072"
                                 z3="1.496395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.183132"
                                 y3="1.124598"
                                 z3="0.13658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.3238"
                                 y3="-0.229495"
                                 z3="0.206057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C21H30N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,19,18,16,10,17,11,15,6,21,14,7,12,8,13,9,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,12.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55O1O1NNCCCC3C3CCC3C3CC3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s5;s6;s10;s8s11;s2s3s7;s3;s8;s14;s12;s16;s15;s17s19;s4s18;s4;s4;s22;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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">0.2956339 0.1588644 0.1214411</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-10.01620 -9.93887 -9.93861 -9.91827 -9.91804 -9.91384 -9.90816 -9.90814 -9.90638 -9.90614 -9.90516 -9.90513 -9.90467 -9.90238 -9.89941 -9.89552 -9.89123 -9.88225 -9.87171 -9.86854 -1.00540 -0.99295 -0.87640 -0.82123 -0.80547 -0.76480 -0.73489 -0.71534 -0.68481 -0.68017 -0.67820 -0.66311 -0.64650 -0.62963 -0.59529 -0.57770 -0.56512 -0.56049 -0.54875 -0.54484 -0.53071 -0.50718 -0.49718 -0.47954 -0.46547 -0.44382 -0.43977 -0.43014 -0.42077 -0.41924 -0.41394 -0.41061 -0.40200 -0.39312 -0.39104 -0.38641 -0.38517 -0.38335 -0.37695 -0.37393 -0.37043 -0.36510 -0.35663 -0.35376 -0.34599 -0.33733 -0.33536 -0.33079 -0.33047 -0.32362 -0.31686 -0.31193 -0.31133 -0.30512 -0.30213 -0.29791 -0.29178 -0.28824 -0.28505 -0.27669 -0.27233 -0.26754 -0.24608 -0.23864 -0.22514 -0.21972 -0.21154 -0.15519</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.06043 -0.04522 -0.03862 -0.01036 0.06500 0.07440 0.08163 0.08236 0.08461 0.08826 0.09724 0.09831 0.10494 0.10656 0.10810 0.11410 0.11998 0.12215 0.12326 0.12533 0.12868 0.13618 0.14028 0.14195 0.14553 0.14770 0.15066 0.15592 0.16401 0.16785 0.16909 0.17092 0.17438 0.17847 0.18070 0.18351 0.18737 0.19050 0.19433 0.19708 0.20186 0.20403 0.20785 0.21085 0.21370 0.21586 0.21944 0.22402 0.22654 0.23527 0.23820 0.24253 0.24862 0.25293 0.25727 0.26164 0.27077 0.27694 0.27999 0.28422 0.28687 0.29320 0.29576 0.29913 0.30817 0.30951 0.31657 0.32086 0.32729 0.33295 0.33540 0.33797 0.34124 0.34739 0.35233 0.35655 0.36125 0.36969 0.37493 0.37948 0.38863 0.38944 0.39537 0.40093 0.40863 0.41346 0.41669 0.41907 0.42179 0.42921 0.43717 0.44289 0.45360 0.45780 0.46311 0.46664 0.47204 0.47533 0.48708 0.49080 0.50563 0.50970 0.52071 0.52328 0.52456 0.52962 0.53532 0.54596 0.54889 0.55892 0.56400 0.57203 0.58811 0.59724 0.61161 0.61882 0.63698 0.64629 0.64775 0.65888 0.68271 0.69292 0.71115 0.71680 0.74295 0.75312 0.76910 0.77019 0.79387 0.80239 0.82609 0.83224 0.83782 0.84600 0.86059 0.87598 0.88681 0.89569 0.91175 0.91894 0.92150 0.93619 0.94648 0.94788 0.95340 0.97399 0.98243 0.98855 0.99703 1.01103 1.01924 1.02726 1.03929 1.05361 1.05899 1.06450 1.07588 1.08950 1.09274 1.09948 1.10834 1.10917 1.12130 1.13127 1.13928 1.14241 1.15592 1.16466 1.17397 1.17757 1.19516 1.20365 1.22726 1.24743 1.26453 1.27081 1.29112 1.31379 1.32261 1.34796 1.37365 1.38508 1.42126 1.45271 1.46263 1.48406 1.49422 1.51879 1.56127 1.57038 1.69256 1.76766 22.32369 22.42995 22.49608 22.51096 22.53759 22.54462 22.57868 22.58910 22.59283 22.59925 22.63040 22.65596 22.66619 22.66801 22.66913 22.69046 22.69726 22.70610 22.73173 22.75278 22.82156 31.51013 31.56064 41.54669 41.56875</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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2520 -1.6324 -0.6163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.9732 -150.4793 -160.6418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1880 6.2167 8.0413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3915 -1.1145 -11.2770 -3.1880 6.2167 8.0413</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.7575 -46.0955 -14.5520 8.3707 6.9144 -7.1980 11.1703 -15.8536 34.4279 -8.7057</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7670.0155 -3710.3060 -1177.5085 15.9766 -40.1727 -141.0787 158.2131 -110.5291 14.3344 -1877.8207 -1528.7976 -882.5675 -24.6238 11.2912 -24.0367</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.964045"
                                 y3="0.967241"
                                 z3="2.068756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.063374"
                                 y3="3.380253"
                                 z3="-1.937413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.733435"
                                 y3="2.283895"
                                 z3="0.127352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.013768"
                                 y3="-0.549694"
                                 z3="0.066023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.477892"
                                 y3="0.611104"
                                 z3="0.07469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.794258"
                                 y3="0.597687"
                                 z3="0.904399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.597773"
                                 y3="1.561142"
                                 z3="-1.156601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.028933"
                                 y3="-0.817136"
                                 z3="-0.3133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.32933"
                                 y3="1.261654"
                                 z3="0.905629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.79754"
                                 y3="-0.487233"
                                 z3="1.998396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.696714"
                                 y3="-1.88078"
                                 z3="1.349007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.58753"
                                 y3="-1.971437"
                                 z3="0.305894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.402914"
                                 y3="2.51213"
                                 z3="-1.096659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.433368"
                                 y3="3.077097"
                                 z3="0.56578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.007868"
                                 y3="-0.983206"
                                 z3="-1.287037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.755135"
                                 y3="2.614827"
                                 z3="-0.09105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.113939"
                                 y3="-3.252008"
                                 z3="-0.081237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.217373"
                                 y3="1.209512"
                                 z3="0.352497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.5476"
                                 y3="-2.260744"
                                 z3="-1.662532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.106849"
                                 y3="-3.408084"
                                 z3="-1.054109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.511345"
                                 y3="0.7785"
                                 z3="-0.371917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.235621"
                                 y3="-1.673447"
                                 z3="-0.523539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.479805"
                                 y3="-0.701285"
                                 z3="-0.142224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.314617"
                                 y3="-2.966835"
                                 z3="0.309997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.31962"
                                 y3="0.06104"
                                 z3="0.901093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.635943"
                                 y3="0.415098"
                                 z3="0.205244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.95244"
                                 y3="1.599891"
                                 z3="1.347077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.519005"
                                 y3="2.170695"
                                 z3="-1.103221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.61644"
                                 y3="1.030664"
                                 z3="-2.121717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.725888"
                                 y3="-0.415578"
                                 z3="2.59547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.944189"
                                 y3="-0.320345"
                                 z3="2.679126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.664052"
                                 y3="-2.125895"
                                 z3="0.860854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.53735"
                                 y3="-2.656226"
                                 z3="2.121963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.231638"
                                 y3="4.130858"
                                 z3="0.302394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.487058"
                                 y3="2.976913"
                                 z3="1.664768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.562254"
                                 y3="-0.102698"
                                 z3="-1.766629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.641252"
                                 y3="2.659279"
                                 z3="-1.191938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.532209"
                                 y3="3.360679"
                                 z3="0.17318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.546984"
                                 y3="-4.139325"
                                 z3="0.397723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.412073"
                                 y3="0.474053"
                                 z3="0.162998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.401444"
                                 y3="1.191864"
                                 z3="1.443163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.238076"
                                 y3="-2.360707"
                                 z3="-2.419739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.758543"
                                 y3="-4.408802"
                                 z3="-1.332603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.344866"
                                 y3="0.810432"
                                 z3="-1.481614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.294739"
                                 y3="1.529128"
                                 z3="-0.15516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.556811"
                                 y3="-1.879774"
                                 z3="-1.5785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.176503"
                                 y3="-1.363989"
                                 z3="-0.573725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.780615"
                                 y3="-0.385597"
                                 z3="-1.175064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.721654"
                                 y3="-1.776712"
                                 z3="-0.063555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.679578"
                                 y3="-3.75312"
                                 z3="-0.14016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.344747"
                                 y3="-3.362655"
                                 z3="0.372092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.959868"
                                 y3="-2.773149"
                                 z3="1.336886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.061211"
                                 y3="-0.282959"
                                 z3="1.917601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.145899"
                                 y3="1.151626"
                                 z3="0.857099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.398885"
                                 y3="-0.111746"
                                 z3="0.729795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                        </bondArray>
                        <formula concise="C21H30N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,19,18,16,10,17,11,15,6,21,14,7,12,8,13,9,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,12.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55O1O1NNCCCC3C3CCC3C3CC3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s5;s6;s10;s8s11;s2s3s7;s3;s8;s14;s12;s16;s15;s17s19;s4s18;s4;s4;s22;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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">0.2869162 0.1506112 0.1167243</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= 305 305 305 305 305 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="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= 19245 LenP2D= 58880.</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= 5.42D-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= 305 305 305 305 305 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">-1076.18897562564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.37029709931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181321473675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.51854387304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148246773731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.64297085224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.875573020809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.69263747080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.049666618560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.75986583649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067228365700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76275880431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002892967819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76286381829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105013974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76288063820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016819916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76278641232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094225883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279256664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006154319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76278934181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003224834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279324497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003903161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279337492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279337615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279337635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279337652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.76279337649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1076.76279338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072060925658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.158303830934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.683122032554e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.92582545e-01 -6.42240644e-01 -2.42460519e-01</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">-0.018940207 -0.023700755 0.068356072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020773041 0.052949006 -0.047588897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281191 -0.004845557 0.001262306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657896 -0.001466930 -0.018620732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468358 0.012060057 -0.001014372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005604693 -0.000343035 0.005134891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005618655 -0.005374749 -0.005885522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834446 -0.000476842 0.000838024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015252206 0.033584662 -0.068503751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529032 0.000266948 0.011525358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008488393 -0.003383714 0.008032928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120665 -0.005934733 0.003323908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013962113 -0.044671432 0.048181775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007989962 0.010191844 0.002487924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002519011 0.004337892 -0.002666052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886255 0.002249900 -0.002727802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735853 -0.001764070 0.000880425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931129 -0.000237740 0.000540649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007488171 -0.000184678 -0.006527386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003593303 -0.010577645 -0.003992720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004337702 -0.004172556 0.015105257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781538 0.007669570 0.011655309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464912 -0.004732225 0.010877312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001408334 -0.001391669 0.003150614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154287 0.000067140 0.002682057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669492 -0.001275958 -0.000940298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001766729 0.000850576 -0.000946660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001964583 0.001513872 0.003609782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003129950 0.001960974 0.002382090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001823434 -0.000421654 -0.000816214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194964 -0.000334648 -0.004416522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736385 0.001229976 0.000648451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000610183 0.000457251 -0.002527973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001036447 -0.005484830 -0.000201579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472400 -0.001109122 -0.006879679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288268 0.003340287 -0.002257862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302304 0.000384627 0.001419681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000216197 -0.000029127 0.001612537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788632 -0.003647915 0.002613679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443679 0.002791392 -0.001670514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998898 0.000732418 -0.002723419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919286 -0.000224143 -0.003051748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001767410 -0.004166908 -0.001386325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854245 -0.001976774 -0.005370292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003759434 -0.002856814 0.000592783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699059 0.000167234 -0.005641047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008139542 -0.003169950 -0.000812466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439221 0.000740076 -0.004892100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570060 0.005539042 -0.000605706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812489 -0.006018645 -0.002052990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990857 -0.004037647 -0.001970939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329475 0.002915213 0.002063558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630575 -0.002458555 0.002864742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000721644 0.005631333 -0.002516963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007553653 -0.001160270 -0.002633583</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068503751</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012204199</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77809182383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77808589885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005924974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798360018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102298671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798866687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005066688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798653962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002127246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798938612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002846492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798956029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798956523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798956536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798956544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77798956548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1076.77798957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071261285218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.089849619519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.649351867806e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="310">-18.761744 -18.761061 -14.059632 -13.975671 -10.021159 -10.019504 -9.945597 -9.940246 -9.923984 -9.922951 -9.919419 -9.910620 -9.910156 -9.909756 -9.909728 -9.909569 -9.909399 -9.907919 -9.906825 -9.902474 -9.898757 -9.893548 -9.883848 -9.875661 -9.873388 -0.983452 -0.964151 -0.881232 -0.824215 -0.798897 -0.762297 -0.732762 -0.713282 -0.683494 -0.677404 -0.676744 -0.663753 -0.646601 -0.632468 -0.599881 -0.581297 -0.566317 -0.558970 -0.550181 -0.543985 -0.532160 -0.506937 -0.494310 -0.479697 -0.463869 -0.441700 -0.439077 -0.428402 -0.421870 -0.419645 -0.412696 -0.410600 -0.401895 -0.391861 -0.389720 -0.387241 -0.381874 -0.381396 -0.373642 -0.372790 -0.367422 -0.363167 -0.355391 -0.351515 -0.342115 -0.336991 -0.336639 -0.330894 -0.326713 -0.320162 -0.315008 -0.313251 -0.309440 -0.306456 -0.299924 -0.296760 -0.294623 -0.289484 -0.286839 -0.277481 -0.276009 -0.272399 -0.242776 -0.240266 -0.224301 -0.219861 -0.212238 -0.150564 -0.072880 -0.047943 -0.043287 -0.018569 0.065551 0.073719 0.079998 0.080875 0.083550 0.087169 0.095466 0.096901 0.104659 0.105499 0.107672 0.114490 0.117960 0.118531 0.120681 0.124069 0.127914 0.136478 0.139144 0.141575 0.142897 0.146640 0.149155 0.154315 0.160013 0.163872 0.166184 0.168723 0.172973 0.174119 0.179244 0.184538 0.185334 0.185800 0.188393 0.190251 0.194536 0.195155 0.199644 0.203281 0.207984 0.210923 0.212903 0.215822 0.223082 0.229108 0.237059 0.241358 0.243016 0.245561 0.250643 0.259279 0.269188 0.271210 0.275265 0.280414 0.283919 0.284386 0.290659 0.293830 0.306459 0.308462 0.313766 0.317350 0.324365 0.325744 0.329722 0.334622 0.338266 0.342549 0.349056 0.350349 0.357019 0.363372 0.368769 0.372650 0.383067 0.386848 0.390121 0.392629 0.399801 0.403609 0.408665 0.413071 0.418521 0.425648 0.429285 0.436701 0.443519 0.447746 0.455951 0.459088 0.462821 0.467521 0.472951 0.480667 0.488792 0.497468 0.500593 0.506764 0.510692 0.519081 0.527590 0.529565 0.530591 0.545167 0.553651 0.559635 0.572577 0.588795 0.592154 0.608128 0.618782 0.631741 0.642855 0.654524 0.671736 0.685256 0.703406 0.710606 0.730037 0.750661 0.754545 0.763360 0.786902 0.797320 0.820276 0.826992 0.833840 0.845594 0.857165 0.878679 0.881689 0.897193 0.905555 0.910998 0.924365 0.928184 0.938373 0.950315 0.954629 0.963089 0.972918 0.983798 0.992145 0.996042 1.011729 1.012172 1.025562 1.042383 1.055052 1.061182 1.068315 1.080528 1.088265 1.096780 1.098540 1.104890 1.112773 1.115239 1.130496 1.134967 1.143631 1.156247 1.160566 1.179025 1.184809 1.200378 1.215931 1.233527 1.248685 1.258892 1.269120 1.298094 1.302788 1.337830 1.366008 1.387040 1.405489 1.431762 1.453115 1.474634 1.498153 1.504635 1.548125 1.569028 1.690175 1.761519 22.315454 22.417045 22.494730 22.500557 22.536873 22.542701 22.572621 22.581531 22.589844 22.594513 22.625618 22.645735 22.656016 22.658711 22.660675 22.685527 22.690399 22.697009 22.721178 22.733882 22.800316 31.498904 31.565398 41.541851 41.566314</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">29.116560 29.117079 22.043627 22.049542 15.956771 15.955552 15.956790 15.958099 15.953906 15.954003 15.954350 15.953866 15.955317 15.959088 15.955602 15.958310 15.957110 15.958805 15.954275 15.956733 15.957674 15.957211 15.957002 15.957156 15.957048 2.367134 2.649829 2.240016 1.708760 1.436446 1.451607 1.393852 1.449281 1.549109 1.531795 1.431689 1.509177 1.629730 1.521928 1.719701 1.515421 1.527478 1.414465 1.381705 1.399929 1.387298 1.351643 1.322375 1.333149 1.164516 1.152687 1.379575 1.219614 1.042958 1.232826 1.353311 1.343811 1.171159 1.295723 1.203466 1.208318 1.299004 1.613129 1.199006 1.105867 1.397689 1.953224 1.331995 1.436000 1.421375 1.316995 1.196199 1.106004 1.431226 1.180201 1.205754 1.175220 1.481029 1.304029 1.139276 1.166103 1.259586 1.212052 1.450868 1.482081 1.325903 1.230513 2.054708 1.884597 1.503668 1.472696 2.207229 1.684459 2.185093 1.452915 1.530911 1.997443 1.145551 1.445367 1.260081 1.298656 1.227254 1.183830 1.173391 1.233389 1.372432 1.201054 1.234486 1.139371 1.224225 1.235671 1.283820 1.498888 1.329731 1.231156 1.105486 1.181342 1.302010 1.314779 1.298857 1.260406 1.391871 1.246197 1.339801 0.992384 1.184637 1.453836 1.094375 1.200713 1.247935 1.234848 1.294904 1.380928 1.436044 1.238967 1.502263 1.230858 1.416085 1.596297 1.338026 1.297503 1.270071 1.369993 1.384152 1.551119 1.395981 1.769019 1.503515 1.526245 1.877844 1.299811 1.483206 1.459293 1.393336 1.458770 1.810848 1.546823 1.736524 1.535438 1.469614 1.871227 1.536041 1.674653 1.719872 1.755666 1.557860 1.750965 1.686428 1.935525 1.830041 1.836276 2.029567 2.275770 2.035221 1.804287 2.034782 1.947432 2.307172 1.831026 2.035282 2.133954 1.981755 1.901409 2.116465 1.918629 2.073256 2.041558 2.232765 2.042867 2.267734 2.235021 2.280409 2.428545 2.015868 2.703062 2.205479 2.298258 2.270132 2.058628 1.870884 2.164319 2.042361 2.169271 1.850045 2.159871 2.325399 2.141445 1.909798 2.177774 2.076836 2.790422 1.843173 2.088233 2.141911 2.232229 2.483806 2.145205 2.229476 2.277504 2.398059 2.588322 2.587886 2.221119 2.395951 2.535447 2.490953 2.656114 2.726712 2.642174 2.813967 2.896693 2.899786 2.903088 2.878254 2.931464 2.917355 2.919371 2.940490 2.920570 2.923339 3.028663 2.844156 2.953850 3.013643 2.865360 2.933550 2.961134 2.577069 2.840600 2.802608 2.676758 2.699889 2.648877 2.749779 2.685022 2.617534 2.801861 2.737138 2.673958 2.769964 2.677863 2.651277 2.758469 2.748964 2.801997 2.699743 2.649942 2.809346 2.697301 3.098417 2.897244 2.852074 2.884298 2.823575 2.839039 3.057708 2.945885 3.104719 3.070911 3.230427 3.502333 3.395078 3.615002 5.110176 5.173048 57.409378 57.401501 57.408613 57.403149 57.408906 57.413443 57.410129 57.404030 57.410631 57.405398 57.407248 57.380280 57.387243 57.390903 57.389264 57.391203 57.382940 57.386522 57.398223 57.396568 57.387406 80.074037 80.071588 105.843605 105.841542</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.071261285218D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12472.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T15:37:39.000+01:00</scalar>
               </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">1.13242 0.85920 0.97312 0.82987 1.15580 1.19049 1.07128 0.36362 0.37487 0.20661 1.13243 0.85923 0.97379 0.82783 1.18049 1.07154 1.16274 0.37325 0.27378 0.31579 1.15931 0.83086 0.82995 0.71884 1.02215 1.03109 1.00571 0.24549 0.21770 0.13136 1.15956 0.83070 0.83951 0.79929 0.88674 0.88614 1.19263 0.05213 0.05791 0.41173 1.17426 0.81376 0.71707 0.59692 0.87769 0.88170 0.85969 0.03661 -0.04321 -0.04524 1.17427 0.81415 0.72160 0.66345 0.86243 0.91062 0.89611 0.12890 0.19580 0.16396 1.17421 0.81404 0.71941 0.70966 0.90619 0.88445 0.91022 0.19360 0.15704 0.18554 1.17432 0.81370 0.74913 0.43301 0.87211 0.89562 0.84442 0.00993 -0.18981 0.11223 1.17454 0.81382 0.78958 0.27824 0.82870 0.79920 0.86181 0.13887 0.11542 0.08297 1.17424 0.81421 0.71818 0.65434 0.93836 0.84865 0.88940 0.23993 0.04053 0.14133 1.17422 0.81417 0.72161 0.65381 0.89715 0.90014 0.89376 0.17837 0.15819 0.16703 1.17435 0.81375 0.75486 0.41981 0.84811 0.92680 0.82673 0.05524 -0.17373 0.07780 1.17452 0.81403 0.79430 0.23886 0.84114 0.84005 0.82201 0.12195 0.10422 0.09699 1.17432 0.81423 0.73086 0.66509 0.79348 0.90329 0.93458 0.06149 0.15846 0.16426 1.17432 0.81394 0.75136 0.53436 0.86455 0.94185 0.83609 0.14244 0.14765 0.18501 1.17427 0.81421 0.72299 0.62537 0.87128 0.88798 0.91023 0.09087 0.11707 0.17017 1.17434 0.81398 0.75209 0.54570 0.86240 0.93570 0.83657 0.14048 0.14181 0.18349 1.17427 0.81416 0.72388 0.61979 0.89301 0.87332 0.90250 0.10169 0.10394 0.17437 1.17436 0.81408 0.75321 0.52687 0.87283 0.92190 0.83587 0.16939 -0.02801 0.21360 1.17438 0.81410 0.75416 0.53212 0.85824 0.93967 0.82734 0.10849 0.12191 0.14220 1.17435 0.81414 0.73037 0.64297 0.90163 0.82546 0.89566 0.11924 0.07763 0.16883 1.17435 0.81419 0.73300 0.62322 0.88553 0.83537 0.90330 0.13939 0.04627 0.14021 1.17435 0.81422 0.73356 0.61363 0.79607 0.92044 0.90589 0.04286 0.15343 0.15900 1.17422 0.81431 0.72766 0.67247 0.91934 0.89459 0.90724 0.21640 0.17340 0.20495 1.17423 0.81432 0.72832 0.66830 0.90073 0.90389 0.91521 0.18569 0.18916 0.21618 0.51368 0.26354 0.51431 0.25987 0.50640 0.22294 0.50541 0.21881 0.51541 0.27451 0.50606 0.22915 0.51122 0.26556 0.51206 0.25855 0.50814 0.25497 0.50420 0.26015 0.52062 0.23073 0.51169 0.25573 0.51251 0.27858 0.51994 0.23839 0.51751 0.26430 0.51018 0.26178 0.51944 0.24718 0.51943 0.24619 0.51570 0.30105 0.51500 0.29115 0.51599 0.31190 0.51437 0.26392 0.51577 0.30029 0.51499 0.28494 0.51418 0.27098 0.51735 0.27712 0.50989 0.25332 0.51010 0.25520 0.51715 0.27346 0.51459 0.27400</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">-0.157288 -0.170869 -0.192449 -0.116323 0.130764 -0.531281 -0.654358 0.285334 0.116855 -0.459185 -0.558450 0.276278 0.151944 -0.400056 -0.391564 -0.384436 -0.386574 -0.380919 -0.254098 -0.272612 -0.350287 -0.294832 -0.313456 -0.704573 -0.696023 0.222776 0.225814 0.270658 0.275784 0.210075 0.264785 0.223224 0.229397 0.236896 0.235654 0.248644 0.232579 0.208910 0.241671 0.218191 0.228048 0.233375 0.234383 0.183243 0.193845 0.172112 0.221718 0.183936 0.200071 0.214844 0.205530 0.236792 0.234698 0.209395 0.211411</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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">6PY</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">43  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">45  H  1S</scalar>
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                        </list>
                     </module>
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                  </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">1.13252 0.85913 0.97612 0.85475 1.16734 1.16930 1.04025 0.38230 0.39061 0.22756 1.13253 0.85915 0.97724 0.85177 1.19890 1.04772 1.12774 0.39650 0.29594 0.32104 1.15928 0.83087 0.83186 0.70526 1.02603 1.03794 1.00630 0.22279 0.22739 0.11602 1.15942 0.83086 0.82916 0.77426 0.89918 0.89111 1.21140 0.05093 0.04417 0.41545 1.17431 0.81378 0.71607 0.61431 0.86872 0.87045 0.85725 0.04164 -0.03377 -0.03937 1.17430 0.81416 0.72202 0.66955 0.85835 0.91032 0.88865 0.13349 0.19643 0.14499 1.17422 0.81405 0.72049 0.70378 0.89841 0.88487 0.91295 0.18141 0.16510 0.18407 1.17438 0.81374 0.74762 0.46702 0.85494 0.88077 0.84876 0.03513 -0.18391 0.07123 1.17460 0.81385 0.78960 0.29829 0.82963 0.78583 0.84568 0.13264 0.12765 0.07041 1.17425 0.81422 0.71922 0.65469 0.94119 0.84348 0.88645 0.23424 0.04198 0.13915 1.17425 0.81418 0.72162 0.66113 0.89345 0.89755 0.88898 0.17948 0.15763 0.16558 1.17440 0.81380 0.75378 0.44739 0.83211 0.91793 0.82787 0.06853 -0.18175 0.06950 1.17458 0.81406 0.79438 0.25991 0.83923 0.82065 0.81090 0.12905 0.10968 0.09536 1.17430 0.81422 0.73247 0.66188 0.79894 0.89361 0.94721 0.05903 0.14520 0.17492 1.17436 0.81398 0.75060 0.55276 0.84458 0.93427 0.84461 0.15860 0.13276 0.17715 1.17429 0.81423 0.72341 0.62671 0.86269 0.88397 0.91377 0.07765 0.11518 0.17583 1.17438 0.81401 0.75146 0.55875 0.84590 0.92756 0.84364 0.15384 0.13317 0.17773 1.17428 0.81417 0.72434 0.62140 0.88573 0.86859 0.90982 0.08748 0.10416 0.17664 1.17439 0.81412 0.75310 0.53916 0.85226 0.91327 0.84568 0.18509 -0.02065 0.19998 1.17441 0.81413 0.75431 0.54145 0.83922 0.93444 0.83286 0.12828 0.11830 0.12479 1.17435 0.81416 0.72994 0.64202 0.89975 0.82191 0.90090 0.11475 0.07148 0.18269 1.17435 0.81421 0.73232 0.62743 0.90416 0.83476 0.88390 0.15840 0.04238 0.15001 1.17436 0.81424 0.73383 0.61379 0.78748 0.93077 0.90253 0.04550 0.16259 0.15394 1.17426 0.81433 0.72711 0.67759 0.91558 0.87948 0.90868 0.21867 0.15702 0.20575 1.17426 0.81434 0.72736 0.67624 0.89961 0.90591 0.89739 0.18837 0.20493 0.18765 0.51319 0.26942 0.51416 0.26510 0.50661 0.22244 0.50738 0.21321 0.51450 0.27912 0.50907 0.22313 0.51106 0.26802 0.51326 0.25663 0.51067 0.24787 0.50812 0.25287 0.51757 0.24258 0.51193 0.25930 0.51215 0.28488 0.51630 0.24928 0.51708 0.26958 0.51117 0.26704 0.51566 0.25586 0.51602 0.25365 0.51179 0.31155 0.51756 0.28825 0.51227 0.31169 0.51899 0.25659 0.51267 0.30542 0.51814 0.27962 0.50965 0.28681 0.51277 0.28393 0.50872 0.25786 0.50895 0.26171 0.51288 0.27981 0.50965 0.28562</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">-0.199888 -0.208535 -0.163756 -0.105932 0.116615 -0.512262 -0.639336 0.290319 0.131828 -0.448877 -0.553833 0.276452 0.152194 -0.401778 -0.383654 -0.367731 -0.380437 -0.366625 -0.256394 -0.262182 -0.351954 -0.321927 -0.319033 -0.678461 -0.676074 0.217388 0.220738 0.270951 0.279412 0.206384 0.267808 0.220925 0.230110 0.241463 0.239012 0.239852 0.228778 0.202975 0.234423 0.213345 0.221792 0.228479 0.230324 0.176661 0.194188 0.176038 0.224422 0.181904 0.202244 0.203548 0.203302 0.233419 0.229340 0.207309 0.204727</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">4.87633232e-01 -6.10593907e-01 -1.56358839e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2394 -1.5520 -0.3974</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.6083 -149.7200 -161.8603</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4030 6.7199 8.4845</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4546 -0.6572 -12.7974 -3.4030 6.7199 8.4845</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.4756 -41.8937 -9.4811 5.7216 9.7422 2.1578 9.8007 -22.3541 37.9645 -8.3775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7998.8372 -3751.6322 -1261.6870 22.1883 -37.1913 -136.2493 175.0047 -96.6582 35.9268 -1964.4176 -1615.3482 -920.3284 -26.0777 23.7392 -29.6021</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">-1076.7779896</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.036E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.584E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0031416,-0.4885842,-9.5145574,-2.530056,4.9961062,6.3080134</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H30N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4876332 -0.6105939 -0.1563588</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="0.96405"
                        y3="0.96724"
                        z3="2.06876"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.06337"
                        y3="3.38025"
                        z3="-1.93741"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.73344"
                        y3="2.2839"
                        z3="0.12735"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.01377"
                        y3="-0.54969"
                        z3="0.06602"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.47789"
                        y3="0.6111"
                        z3="0.07469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.79426"
                        y3="0.59769"
                        z3="0.9044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59777"
                        y3="1.56114"
                        z3="-1.1566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.02893"
                        y3="-0.81714"
                        z3="-0.3133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32933"
                        y3="1.26165"
                        z3="0.90563"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79754"
                        y3="-0.48723"
                        z3="1.9984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.69671"
                        y3="-1.88078"
                        z3="1.34901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58753"
                        y3="-1.97144"
                        z3="0.30589"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.40291"
                        y3="2.51213"
                        z3="-1.09666"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.43337"
                        y3="3.0771"
                        z3="0.56578"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.00787"
                        y3="-0.98321"
                        z3="-1.28704"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.75514"
                        y3="2.61483"
                        z3="-0.09105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.11394"
                        y3="-3.25201"
                        z3="-0.08124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.21737"
                        y3="1.20951"
                        z3="0.3525"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5476"
                        y3="-2.26074"
                        z3="-1.66253"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.10685"
                        y3="-3.40808"
                        z3="-1.05411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.51135"
                        y3="0.7785"
                        z3="-0.37192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.23562"
                        y3="-1.67345"
                        z3="-0.52354"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.4798"
                        y3="-0.70129"
                        z3="-0.14222"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.31462"
                        y3="-2.96684"
                        z3="0.3100"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.31962"
                        y3="0.06104"
                        z3="0.90109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.63594"
                        y3="0.4151"
                        z3="0.20524"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.95244"
                        y3="1.59989"
                        z3="1.34708"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5190"
                        y3="2.1707"
                        z3="-1.10322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.61644"
                        y3="1.03066"
                        z3="-2.12172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.72589"
                        y3="-0.41558"
                        z3="2.59547"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.94419"
                        y3="-0.32035"
                        z3="2.67913"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.66405"
                        y3="-2.12589"
                        z3="0.86085"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.53735"
                        y3="-2.65623"
                        z3="2.12196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.23164"
                        y3="4.13086"
                        z3="0.30239"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.48706"
                        y3="2.97691"
                        z3="1.66477"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.56225"
                        y3="-0.1027"
                        z3="-1.76663"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.64125"
                        y3="2.65928"
                        z3="-1.19194"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.53221"
                        y3="3.36068"
                        z3="0.17318"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.54698"
                        y3="-4.13933"
                        z3="0.39772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.41207"
                        y3="0.47405"
                        z3="0.1630"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.40144"
                        y3="1.19186"
                        z3="1.44316"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.23808"
                        y3="-2.36071"
                        z3="-2.41974"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.75854"
                        y3="-4.4088"
                        z3="-1.3326"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.34487"
                        y3="0.81043"
                        z3="-1.48161"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.29474"
                        y3="1.52913"
                        z3="-0.15516"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.55681"
                        y3="-1.87977"
                        z3="-1.5785"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.1765"
                        y3="-1.36399"
                        z3="-0.57373"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.78062"
                        y3="-0.3856"
                        z3="-1.17506"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.72165"
                        y3="-1.77671"
                        z3="-0.06356"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.67958"
                        y3="-3.75312"
                        z3="-0.14016"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.34475"
                        y3="-3.36266"
                        z3="0.37209"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.95987"
                        y3="-2.77315"
                        z3="1.33689"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.06121"
                        y3="-0.28296"
                        z3="1.9176"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.1459"
                        y3="1.15163"
                        z3="0.8571"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.39888"
                        y3="-0.11175"
                        z3="0.7298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
               </bondArray>
               <formula concise="C21H30N2O2"/>
               <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/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,19,18,16,10,17,11,15,6,21,14,7,12,8,13,9,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,12.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55O1O1NNCCCC3C3CCC3C3CC3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s5;s6;s10;s8s11;s2s3s7;s3;s8;s14;s12;s16;s15;s17s19;s4s18;s4;s4;s22;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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-8654.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=000206628-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206628</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">0.000147 0.000033 0.094366 0.023285</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">-6.802260e-06</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">2292.4584528895</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="-1.173849"
                                 y3="-0.899591"
                                 z3="2.015028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.189425"
                                 y3="-3.380544"
                                 z3="-1.950638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.906111"
                                 y3="-2.255059"
                                 z3="0.105361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.901418"
                                 y3="0.475078"
                                 z3="0.159601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.610656"
                                 y3="-0.546629"
                                 z3="-0.035793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.953934"
                                 y3="-0.490432"
                                 z3="0.747701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.709293"
                                 y3="-1.515563"
                                 z3="-1.254177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.117519"
                                 y3="0.864608"
                                 z3="-0.43227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.505634"
                                 y3="-1.206708"
                                 z3="0.845167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.970721"
                                 y3="0.613526"
                                 z3="1.822357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.817279"
                                 y3="1.992879"
                                 z3="1.153264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.671455"
                                 y3="2.041354"
                                 z3="0.147615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.538313"
                                 y3="-2.490614"
                                 z3="-1.136948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.227392"
                                 y3="-3.06508"
                                 z3="0.597151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.060453"
                                 y3="0.991577"
                                 z3="-1.372912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.580603"
                                 y3="-2.642824"
                                 z3="-0.021482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.156974"
                                 y3="3.304469"
                                 z3="-0.244648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.058155"
                                 y3="-1.240051"
                                 z3="0.413811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.559747"
                                 y3="2.25215"
                                 z3="-1.753955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.11412"
                                 y3="3.421761"
                                 z3="-1.184737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.385213"
                                 y3="-0.849647"
                                 z3="-0.272784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.168653"
                                 y3="1.604552"
                                 z3="-0.475427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.376674"
                                 y3="0.591645"
                                 z3="-0.000533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.247528"
                                 y3="2.910528"
                                 z3="0.338257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.163511"
                                 y3="-0.169816"
                                 z3="1.083904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.767087"
                                 y3="-0.302346"
                                 z3="0.01695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.149056"
                                 y3="-1.481032"
                                 z3="1.201615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.644954"
                                 y3="-2.104282"
                                 z3="-1.222242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.683407"
                                 y3="-1.001993"
                                 z3="-2.22823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.920234"
                                 y3="0.572283"
                                 z3="2.388208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.14494"
                                 y3="0.440559"
                                 z3="2.534833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.761804"
                                 y3="2.249886"
                                 z3="0.627966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.667395"
                                 y3="2.778323"
                                 z3="1.917977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0117"
                                 y3="-4.118799"
                                 z3="0.344897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.245766"
                                 y3="-2.946605"
                                 z3="1.695477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.618163"
                                 y3="0.093403"
                                 z3="-1.821841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.503372"
                                 y3="-2.704337"
                                 z3="-1.124728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.331674"
                                 y3="-3.400285"
                                 z3="0.282001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.586535"
                                 y3="4.20917"
                                 z3="0.203967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.276106"
                                 y3="-0.491053"
                                 z3="0.184207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.205277"
                                 y3="-1.207011"
                                 z3="1.509717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.253291"
                                 y3="2.321896"
                                 z3="-2.485218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.734661"
                                 y3="4.409729"
                                 z3="-1.46801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.256005"
                                 y3="-0.897679"
                                 z3="-1.386857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.144113"
                                 y3="-1.612858"
                                 z3="-0.01644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.530071"
                                 y3="1.785254"
                                 z3="-1.522041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.105331"
                                 y3="1.316919"
                                 z3="-0.556829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.705528"
                                 y3="0.251359"
                                 z3="-1.016882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.639225"
                                 y3="1.662893"
                                 z3="0.068156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.645601"
                                 y3="3.702081"
                                 z3="-0.146806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.283374"
                                 y3="3.28532"
                                 z3="0.429094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.853813"
                                 y3="2.742681"
                                 z3="1.355448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.878201"
                                 y3="0.197576"
                                 z3="2.084914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.967518"
                                 y3="-1.257056"
                                 z3="1.052471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.251518"
                                 y3="-0.023156"
                                 z3="0.947001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                        </bondArray>
                        <formula concise="C21H30N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,19,18,16,10,17,11,15,6,21,14,7,12,8,13,9,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,12.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55O1O1NNCCCC3C3CCC3C3CC3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s5;s6;s10;s8s11;s2s3s7;s3;s8;s14;s12;s16;s15;s17s19;s4s18;s4;s4;s22;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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">0.2869162 0.1506112 0.1167243</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= 19245 LenP2D= 58880.</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= 5.42D-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= 305 305 305 305 305 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">-1076.20489895609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.37077291533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165873959240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.49932914712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128556231782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.66920931034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.830119836780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72567922244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.056469912099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77481562553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049136403093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77787081769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003055192167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77801529266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144474963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77803698937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021696715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77795488538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082103998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796136062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006475243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77795690380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004456821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796279550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005891700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796299180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796299382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796299423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796299431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.77796299431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1076.77796299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071261442207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.089849926045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.649352067955e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311200 IEndB=      311200 NGot=   402653184 MDV=   402455035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402455035 LenY=   402358494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652320 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 3.59D+02 7.90D+00.</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= 9.80D+01 2.33D+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= 2.24D-01 2.98D-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= 1.04D-04 5.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 9.80D-09 6.46D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 9.01D-13 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.06D-15 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-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 236.96 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">251.805 -7.141 259.660 -18.881 6.562 199.411</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.294 -13.029 449.802 -47.497 41.984 409.224</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">PT13334.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T16:33:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.76174 -18.76106 -14.05963 -13.97567 -10.02116 -10.01950 -9.94560 -9.94024 -9.92398 -9.92295 -9.91941 -9.91062 -9.91015 -9.90975 -9.90972 -9.90957 -9.90940 -9.90792 -9.90682 -9.90247 -9.89875 -9.89355 -9.88385 -9.87566 -9.87339 -0.98345 -0.96415 -0.88123 -0.82421 -0.79890 -0.76230 -0.73276 -0.71328 -0.68349 -0.67740 -0.67674 -0.66375 -0.64660 -0.63247 -0.59988 -0.58130 -0.56632 -0.55897 -0.55018 -0.54398 -0.53216 -0.50694 -0.49431 -0.47970 -0.46387 -0.44170 -0.43907 -0.42840 -0.42187 -0.41964 -0.41269 -0.41060 -0.40190 -0.39186 -0.38972 -0.38724 -0.38187 -0.38140 -0.37364 -0.37279 -0.36742 -0.36317 -0.35539 -0.35151 -0.34211 -0.33699 -0.33664 -0.33089 -0.32671 -0.32016 -0.31501 -0.31325 -0.30944 -0.30646 -0.29992 -0.29676 -0.29462 -0.28948 -0.28684 -0.27748 -0.27601 -0.27240 -0.24277 -0.24026 -0.22430 -0.21986 -0.21224 -0.15056</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.07288 -0.04794 -0.04328 -0.01857 0.06555 0.07372 0.08000 0.08088 0.08355 0.08717 0.09547 0.09691 0.10466 0.10550 0.10768 0.11449 0.11796 0.11853 0.12068 0.12407 0.12792 0.13648 0.13914 0.14158 0.14290 0.14664 0.14916 0.15432 0.16002 0.16387 0.16619 0.16873 0.17298 0.17412 0.17925 0.18454 0.18533 0.18581 0.18840 0.19025 0.19454 0.19516 0.19964 0.20328 0.20798 0.21093 0.21291 0.21583 0.22308 0.22911 0.23707 0.24135 0.24302 0.24556 0.25064 0.25928 0.26919 0.27122 0.27526 0.28042 0.28393 0.28439 0.29066 0.29384 0.30646 0.30848 0.31376 0.31736 0.32437 0.32575 0.32973 0.33463 0.33827 0.34255 0.34906 0.35035 0.35703 0.36338 0.36877 0.37265 0.38307 0.38685 0.39012 0.39263 0.39981 0.40362 0.40866 0.41307 0.41853 0.42566 0.42929 0.43670 0.44352 0.44775 0.45595 0.45909 0.46283 0.46753 0.47295 0.48068 0.48879 0.49748 0.50060 0.50677 0.51070 0.51909 0.52759 0.52957 0.53060 0.54517 0.55366 0.55964 0.57258 0.58880 0.59216 0.60813 0.61878 0.63175 0.64287 0.65453 0.67173 0.68526 0.70341 0.71060 0.73002 0.75067 0.75456 0.76337 0.78691 0.79733 0.82028 0.82699 0.83385 0.84560 0.85717 0.87868 0.88169 0.89719 0.90555 0.91100 0.92438 0.92819 0.93838 0.95032 0.95463 0.96309 0.97293 0.98380 0.99215 0.99605 1.01173 1.01217 1.02556 1.04238 1.05505 1.06119 1.06832 1.08053 1.08827 1.09678 1.09854 1.10489 1.11277 1.11524 1.13050 1.13497 1.14364 1.15625 1.16057 1.17903 1.18481 1.20039 1.21593 1.23353 1.24869 1.25890 1.26912 1.29810 1.30278 1.33783 1.36602 1.38704 1.40549 1.43176 1.45312 1.47463 1.49815 1.50464 1.54812 1.56902 1.69016 1.76152 22.31546 22.41705 22.49473 22.50056 22.53687 22.54270 22.57262 22.58154 22.58985 22.59452 22.62562 22.64574 22.65602 22.65871 22.66068 22.68553 22.69040 22.69701 22.72118 22.73388 22.80032 31.49891 31.56540 41.54185 41.56632</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">-0.199904 -0.208531 -0.163702 -0.105924 0.116499 -0.512275 -0.639376 0.290250 0.131841 -0.448824 -0.553948 0.276648 0.152158 -0.401701 -0.383574 -0.367735 -0.380527 -0.366570 -0.256421 -0.262146 -0.351907 -0.321934 -0.319059 -0.678486 -0.676015 0.217402 0.220744 0.270970 0.279427 0.206381 0.267806 0.220927 0.230120 0.241444 0.238985 0.239842 0.228773 0.202969 0.234434 0.213324 0.221766 0.228494 0.230312 0.176654 0.194158 0.176031 0.224425 0.181897 0.202252 0.203550 0.203306 0.233432 0.229327 0.207294 0.204717</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">-0.199904 -0.208531 -0.163702 -0.105924 0.116499 -0.074130 -0.088979 0.290250 0.131841 0.025364 -0.102901 0.276648 0.152158 0.078728 -0.143733 0.064008 -0.146093 0.068520 -0.027927 -0.031833 0.018906 0.078522 0.065090 -0.038198 -0.034678</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">-4.68534434e-01 6.17936898e-01 -1.83335582e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51804746e+02 -7.14129035e+00 2.59659982e+02 -1.88809774e+01 6.56198859e+00 1.99410926e+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">-12.0563 -4.9417 -0.0007 -0.0005 -0.0001 3.5882 9.7327 12.1087 28.5909</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">9.1299 10.1918 28.5592 36.8834 54.8751 57.7383 66.1232 71.3517 79.1312 101.9983 107.9097 125.3473 154.4063 168.1309 195.4547 197.4216 207.1281 234.6429 248.1531 276.8296 284.7465 292.3160 303.8445 308.7385 313.0631 315.2766 364.5049 394.8522 407.7917 436.8694 442.0380 459.1486 471.6585 486.9274 507.1615 512.9869 567.7256 578.3129 584.1351 631.8883 649.8848 669.6185 696.5382 733.6819 737.1829 740.7788 756.1424 773.7226 795.3741 798.3826 800.3360 829.7032 857.8260 860.9579 873.1034 885.3387 902.4721 920.3018 940.8403 949.6980 961.1707 983.0165 988.1294 997.6792 1018.3061 1031.0454 1046.1429 1053.6383 1066.3502 1073.4007 1077.5495 1082.2328 1085.1629 1086.6145 1101.3686 1106.1648 1125.8431 1137.8768 1147.8512 1150.1642 1165.7387 1176.9283 1182.7580 1195.4420 1204.9946 1213.9034 1225.6819 1233.4138 1255.4299 1260.2819 1279.4992 1281.6102 1283.9296 1290.8786 1293.1541 1294.4837 1323.8566 1330.5121 1340.5896 1345.0820 1357.2258 1358.5903 1362.5960 1367.0919 1368.4834 1377.2176 1379.0471 1385.6010 1386.1628 1436.3813 1445.4484 1449.7201 1451.9746 1458.2255 1462.0573 1463.3164 1464.0828 1470.0737 1473.3784 1473.6641 1477.5119 1483.0657 1486.4965 1486.8807 1490.3633 1585.4786 1609.7657 1618.6912 1683.4544 2825.5862 2833.4490 2849.5375 2954.1640 2971.2417 2976.0695 2981.7611 2982.0732 2990.9312 3003.4440 3012.5422 3014.2820 3019.3028 3026.3164 3029.4307 3034.3578 3034.5963 3038.4340 3059.7544 3071.1844 3072.6320 3074.4561 3081.5568 3087.3600 3091.5365 3093.4447 3112.3117 3116.6847 3136.3558 3158.6024</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">3.4959 3.8598 4.4607 4.7604 3.0213 5.0453 3.3046 3.2131 2.1034 1.9511 4.6384 2.3106 3.1695 2.5737 1.9319 2.3003 1.4464 2.9038 3.0933 2.2918 2.0131 3.4825 2.7725 2.8362 2.4381 2.7170 4.9448 3.3993 3.3122 2.9279 2.7381 3.1745 3.1730 3.0723 3.1113 3.9286 3.7614 3.1054 4.3876 4.6539 3.2245 4.2791 5.7333 1.5814 1.7284 2.8112 2.3924 1.8433 1.1475 1.5853 1.9347 1.9979 1.4847 1.5983 2.3901 1.5273 2.6735 1.9187 1.7890 1.8260 2.0111 2.3991 1.3298 2.2525 3.3830 3.1081 2.4331 2.6543 2.4160 1.8781 2.1281 2.5118 2.1041 2.7846 2.0639 1.9959 2.0696 1.9770 1.5754 1.7813 1.6881 1.3132 1.3858 1.5696 2.3203 2.2215 1.8212 1.7120 1.4170 1.3993 1.4703 1.2171 1.2138 1.3855 1.2037 1.3228 1.8197 2.0284 1.5509 1.6067 1.4037 1.4295 1.3208 1.4117 1.4217 6.2345 1.4404 1.2316 1.2317 2.2023 1.0941 1.1028 1.1371 1.0648 1.0575 1.0800 1.0881 1.0637 1.0718 1.0854 1.0549 1.0905 1.2598 1.6901 1.0759 6.8146 6.5341 10.4440 11.1067 1.0717 1.0721 1.0713 1.0661 1.0616 1.0608 1.0358 1.0358 1.0608 1.0643 1.0665 1.0649 1.0833 1.0940 1.0930 1.0985 1.0868 1.0872 1.1026 1.1023 1.0981 1.0976 1.1052 1.0977 1.1002 1.1000 1.0859 1.0889 1.0927 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0002 0.0002 0.0021 0.0038 0.0054 0.0099 0.0085 0.0096 0.0078 0.0120 0.0318 0.0214 0.0445 0.0429 0.0435 0.0528 0.0366 0.0942 0.1122 0.1035 0.0962 0.1753 0.1508 0.1593 0.1408 0.1591 0.3871 0.3123 0.3245 0.3292 0.3152 0.3943 0.4159 0.4292 0.4715 0.6091 0.7143 0.6119 0.8821 1.0948 0.8024 1.1305 1.6389 0.5016 0.5534 0.9089 0.8059 0.6502 0.4277 0.5954 0.7301 0.8103 0.6437 0.6980 1.0735 0.7053 1.2829 0.9574 0.9330 0.9703 1.0947 1.3659 0.7650 1.3210 2.0668 1.9467 1.5689 1.7361 1.6186 1.2749 1.4558 1.7333 1.4598 1.9371 1.4751 1.4389 1.5456 1.5081 1.2229 1.3884 1.3516 1.0717 1.1422 1.3215 1.9850 1.9287 1.6120 1.5345 1.3158 1.3094 1.4182 1.1778 1.1789 1.3603 1.1860 1.3060 1.8790 2.1157 1.6422 1.7127 1.5235 1.5546 1.4448 1.5545 1.5687 6.9672 1.6140 1.3931 1.3944 2.6771 1.3469 1.3656 1.4124 1.3340 1.3319 1.3625 1.3742 1.3544 1.3709 1.3887 1.3568 1.4132 1.6402 2.2015 1.4079 10.0928 9.9761 16.1229 18.5455 5.0412 5.0714 5.1250 5.4815 5.5217 5.5355 5.4260 5.4272 5.5911 5.6566 5.7027 5.7005 5.8187 5.9034 5.9103 5.9593 5.8966 5.9137 6.0821 6.1256 6.1084 6.1127 6.1833 6.1646 6.1957 6.2022 6.1973 6.2320 6.3330 6.4686</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
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               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.369</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.733</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.478</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.318609</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.0422 -149.8364 -161.9633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7277 -5.8401 -8.7372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9051 -0.8891 -13.0160 -3.7277 -5.8401 -8.7372</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7970.0660 -3751.9498 -1254.7097 66.6751 -68.8507 -91.2420 -158.9546 -26.0180 -14.8264 -1967.9445 -1621.2708 -920.0014 35.6513 -68.4128 -11.2466</array>
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   </module>
</module>
