<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="-1.32318"
                        y3="-1.76346"
                        z3="1.28549"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.88502"
                        y3="2.71475"
                        z3="-0.4288"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.39443"
                        y3="-0.41601"
                        z3="0.48891"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.51557"
                        y3="0.8449"
                        z3="-0.1981"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70043"
                        y3="0.6232"
                        z3="0.55608"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11259"
                        y3="1.00806"
                        z3="0.80528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01747"
                        y3="-0.54181"
                        z3="0.79128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.06915"
                        y3="0.3780"
                        z3="-0.22075"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76417"
                        y3="1.57916"
                        z3="-0.04659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.51978"
                        y3="0.81157"
                        z3="0.02227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08528"
                        y3="-1.54867"
                        z3="-0.11856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.79385"
                        y3="1.51491"
                        z3="-0.10216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.47609"
                        y3="0.1661"
                        z3="-0.97775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.66313"
                        y3="-1.48971"
                        z3="-1.39546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.20884"
                        y3="-2.70267"
                        z3="0.67708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.95295"
                        y3="2.68401"
                        z3="-0.87299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.85839"
                        y3="1.01844"
                        z3="0.66889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.37922"
                        y3="-2.59253"
                        z3="-1.86873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9234"
                        y3="-3.79478"
                        z3="0.1839"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.18408"
                        y3="3.3388"
                        z3="-0.87093"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0848"
                        y3="1.68705"
                        z3="0.64985"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.68436"
                        y3="-1.96319"
                        z3="1.76727"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.51131"
                        y3="-3.74263"
                        z3="-1.08516"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.25389"
                        y3="2.84312"
                        z3="-0.11701"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.41363"
                        y3="0.7427"
                        z3="1.83782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.19753"
                        y3="2.11928"
                        z3="0.75316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.75375"
                        y3="0.66364"
                        z3="-1.24402"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.98913"
                        y3="-0.72963"
                        z3="-0.18197"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.82753"
                        y3="0.55492"
                        z3="1.05428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.59678"
                        y3="1.91545"
                        z3="-0.04898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.50849"
                        y3="0.4904"
                        z3="-0.80392"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.45911"
                        y3="-0.9270"
                        z3="-0.91092"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.22009"
                        y3="0.43475"
                        z3="-2.00977"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5621"
                        y3="-0.59559"
                        z3="-2.01348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.74447"
                        y3="-2.74163"
                        z3="1.66381"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.11448"
                        y3="3.08202"
                        z3="-1.45103"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.73832"
                        y3="0.12591"
                        z3="1.28136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.83492"
                        y3="-2.55151"
                        z3="-2.85802"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.0247"
                        y3="-4.69192"
                        z3="0.79374"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.30976"
                        y3="4.24512"
                        z3="-1.46294"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9134"
                        y3="1.30205"
                        z3="1.24323"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.85978"
                        y3="-1.33798"
                        z3="2.64701"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.66712"
                        y3="-3.03017"
                        z3="2.02304"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4060"
                        y3="-1.74951"
                        z3="0.96136"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.07037"
                        y3="-4.59726"
                        z3="-1.46136"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.21128"
                        y3="3.35828"
                        z3="-0.12524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C20H22N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/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-30066.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=000213909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 22 9 4 7 11 9 12 6 7 9 8 25 26 10 27 28 13 29 30 14 15 16 17 31 32 33 18 34 19 35 20 36 21 37 23 38 23 39 24 40 24 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3528 1.4577 1.2043 1.441 1.4494 1.4592 1.4832 1.4464 1.4847 1.3708 1.4675 1.5378 1.1078 1.1157 1.5334 1.1082 1.1112 1.5268 1.1071 1.1089 1.4028 1.4071 1.4094 1.4051 1.096 1.0953 1.0967 1.3975 1.0916 1.3952 1.0912 1.3944 1.0934 1.397 1.0891 1.3979 1.09 1.3996 1.0895 1.3995 1.0898 1.3976 1.0894 1.0934 1.0973 1.1027 1.0883 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">7 4 4 7 3 3 9 6 6 7 5 5 5 8 8 25 1 1 3 6 6 6 10 10 27 2 2 4 8 8 8 13 13 29 3 3 14 4 4 16 10 10 10 31 31 32 11 11 18 11 11 19 12 12 20 12 12 21 14 14 23 15 15 23 16 16 24 17 17 24 1 1 1 42 42 43 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 7 11 11 9 12 12 7 9 9 8 25 26 25 26 26 3 5 5 10 27 28 27 28 28 4 5 5 13 29 30 29 30 30 14 15 15 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 21 37 37 23 38 38 23 39 39 24 40 40 24 41 41 42 43 44 43 44 44 19 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.0971 104.9097 116.1631 118.7302 108.1765 116.6152 121.7649 131.7116 120.4559 107.8324 111.9287 110.6597 108.8294 110.7759 109.2416 105.1556 112.0076 135.855 112.0727 111.5228 109.4776 109.8971 110.0412 110.1472 105.5836 121.3988 132.8888 105.6605 111.6658 110.1919 109.6936 109.7815 109.589 105.7467 122.7757 116.2808 120.8622 116.5991 122.8393 120.5119 111.1628 111.8536 111.504 107.4721 107.2565 107.3536 119.0895 120.7729 120.137 119.1474 120.2114 120.6398 119.2344 120.2997 120.4566 119.245 120.9737 119.7807 120.5201 119.466 120.0138 120.4307 119.6247 119.9444 120.6232 119.441 119.9358 120.6383 119.4168 119.9445 109.717 101.2795 110.0605 111.7743 111.8538 111.657 119.9476 120.0559 119.9965 119.7414 120.082 120.1761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">22 22 7 7 7 7 7 11 11 4 4 11 11 4 4 7 7 3 3 12 12 3 3 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 15 15 3 3 14 14 4 4 17 17 4 4 16 16 11 11 34 34 11 11 35 35 12 12 36 36 12 12 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">7 7 22 22 22 4 4 4 4 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 5 42 43 44 9 12 9 12 1 5 1 5 14 15 14 15 2 5 2 5 16 17 16 17 8 25 26 8 25 26 1 3 1 3 2 4 2 4 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 23 38 23 38 23 39 23 39 24 40 24 40 24 41 24 41 19 45 19 45 18 45 18 45 21 46 21 46 20 46 20 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">173.3454 -3.3919 -66.0768 175.6748 57.4161 11.6732 153.3274 144.9104 -73.4354 171.8682 -10.5833 40.0857 -142.3658 -9.6098 167.1334 116.989 -66.2678 173.3211 -8.982 34.0425 -148.2606 174.3292 -3.1174 -49.5621 132.9913 -75.5922 48.4952 163.5692 104.5172 -131.3953 -16.3214 1.8786 -174.8573 -178.2205 5.0437 -0.311 -177.6276 179.7748 2.4582 -178.4674 -56.4468 59.0875 57.5101 179.5307 -64.935 -57.8681 64.1525 179.6868 -178.8769 -56.5937 59.4308 59.4283 -178.2885 -62.264 -56.5756 65.7077 -178.2679 -179.348 60.5102 -59.716 58.1336 -62.0082 177.7656 -57.5952 -177.737 62.0368 176.0014 -3.7125 -0.5965 179.6896 -176.4617 3.9557 0.3483 -179.2342 -177.0048 4.102 0.505 -178.3881 176.5032 -3.7664 -0.8466 178.8839 0.4164 -179.7003 -179.8678 0.0154 0.0841 179.9453 179.6648 -0.474 0.18 -179.7803 179.0713 -0.889 0.5098 -179.7332 -179.224 0.5331 0.0069 179.9788 -179.8757 0.0962 -0.2609 179.7671 179.8784 -0.0936 -0.5144 179.7332 179.4457 -0.3067 0.1646 179.9168 -179.5912 0.161</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15280 LenP2D= 47597.</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= 284 RedAO= T EigKep= 7.84D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00120 0.00258 0.00325 0.00361 0.00413 0.00758 0.01071 0.01160 0.01267 0.01288 0.01480 0.01565 0.01752 0.01835 0.02003 0.02021 0.02053 0.02076 0.02083 0.02099 0.02105 0.02106 0.02111 0.02116 0.02119 0.02122 0.02123 0.02126 0.02129 0.02135 0.02283 0.02593 0.03499 0.03513 0.04124 0.04425 0.04792 0.04822 0.05490 0.05507 0.05554 0.08331 0.08372 0.09585 0.10063 0.10640 0.12182 0.12228 0.13000 0.15755 0.15966 0.15985 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16022 0.16028 0.16043 0.16320 0.19976 0.21176 0.21791 0.21970 0.21999 0.22000 0.22006 0.22319 0.22426 0.22867 0.23478 0.23626 0.24063 0.24454 0.24991 0.25198 0.26497 0.28630 0.28722 0.29069 0.29491 0.30439 0.32036 0.32457 0.32728 0.32768 0.32794 0.32915 0.33133 0.33791 0.33934 0.34006 0.34080 0.34162 0.34301 0.34421 0.34522 0.34648 0.34690 0.34811 0.34826 0.34857 0.34874 0.34966 0.34990 0.35114 0.35895 0.36369 0.37162 0.38336 0.38508 0.40802 0.41504 0.41716 0.41910 0.42207 0.44925 0.45093 0.45404 0.45696 0.45912 0.45974 0.46337 0.51087 0.53486 0.61050 0.86719</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12965646D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00128217 0.00000091</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000070 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000154 0.000017 0.006766 0.001282</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.515937e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 22 9 4 7 11 9 12 6 7 9 8 25 26 10 27 28 13 29 30 14 15 16 17 31 32 33 18 34 19 35 20 36 21 37 23 38 23 39 24 40 24 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3773 1.4745 1.2673 1.4309 1.4178 1.4472 1.4476 1.4332 1.5095 1.3862 1.4652 1.5535 1.1051 1.1082 1.5449 1.1069 1.1105 1.5438 1.1101 1.1088 1.4166 1.4163 1.4195 1.4182 1.1056 1.1065 1.106 1.4112 1.0937 1.4112 1.0928 1.4108 1.0919 1.4107 1.0933 1.414 1.0955 1.4146 1.0956 1.4143 1.0957 1.4138 1.0957 1.1034 1.0999 1.1041 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">7 4 4 7 3 3 9 6 6 7 5 5 5 8 8 25 1 1 3 6 6 6 10 10 27 2 2 4 8 8 8 13 13 29 3 3 14 4 4 16 10 10 10 31 31 32 11 11 18 11 11 19 12 12 20 12 12 21 14 14 23 15 15 23 16 16 24 17 17 24 1 1 1 42 42 43 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 7 11 11 9 12 12 7 9 9 8 25 26 25 26 26 3 5 5 10 27 28 27 28 28 4 5 5 13 29 30 29 30 30 14 15 15 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 21 37 37 23 38 38 23 39 39 24 40 40 24 41 41 42 43 44 43 44 44 19 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">118.3999 106.178 119.0454 123.3824 108.8237 120.1198 125.3404 133.042 119.7952 107.0565 113.451 111.6519 107.2465 109.9457 107.5874 106.6055 113.9754 134.3417 111.659 112.6276 108.4086 109.8518 109.5809 109.5701 106.616 124.489 129.1808 106.2463 112.7489 109.5132 108.9135 109.5894 109.547 106.3225 120.6541 118.8969 120.4399 118.5252 121.2571 120.2173 111.4922 111.1201 110.8344 107.7951 107.8066 107.6247 119.4644 119.8932 120.6418 119.4645 119.6384 120.8955 119.3596 119.5572 121.0623 119.6215 120.1241 120.2527 120.5697 119.3345 120.0953 120.5547 119.3509 120.0888 120.8523 119.0878 120.0592 120.6334 119.2505 120.1144 110.4062 104.8639 110.8497 109.954 110.3197 110.3238 119.4942 120.2434 120.2611 119.3075 120.3645 120.3279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">22 22 7 7 7 7 7 11 11 4 4 11 11 4 4 7 7 3 3 12 12 3 3 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 15 15 3 3 14 14 4 4 17 17 4 4 16 16 11 11 34 34 11 11 35 35 12 12 36 36 12 12 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 22 22 22 4 4 4 4 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 5 42 43 44 9 12 9 12 1 5 1 5 14 15 14 15 2 5 2 5 16 17 16 17 8 25 26 8 25 26 1 3 1 3 2 4 2 4 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 23 38 23 38 23 39 23 39 24 40 24 40 24 41 24 41 19 45 19 45 18 45 18 45 21 46 21 46 20 46 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-159.946 18.0761 -81.4412 160.1697 41.1171 1.8725 156.5985 146.6025 -58.6714 176.5776 -1.9004 33.7741 -144.704 -22.1729 156.7287 116.2111 -64.8873 175.7271 -1.2044 22.6457 -154.2858 164.9123 -15.3146 -44.7838 134.9893 -105.3162 19.5931 136.0285 78.9688 -156.1219 -39.6866 6.9935 -174.9511 -176.8955 1.1599 0.0349 176.772 -176.6906 0.0464 -174.8496 -53.4236 62.7174 59.328 -179.2461 -63.105 -56.3907 65.0352 -178.8237 179.5472 -58.1558 57.732 58.7904 -178.9126 -63.0248 -57.8615 64.4355 -179.6766 -179.6428 60.079 -59.5438 58.1031 -62.1751 178.2021 -58.1863 -178.4645 61.9127 179.1132 -0.6116 0.2286 -179.4962 179.9753 0.4288 -1.1207 179.3328 179.5879 1.2358 -0.1876 -178.5397 179.623 -0.854 -0.6077 178.9153 0.5792 -179.6839 -179.6982 0.0387 1.2185 -179.6423 -179.2409 -0.1017 0.8602 -179.4504 179.1868 -1.1238 0.7464 -179.7243 -178.7761 0.7533 -0.4843 179.9127 179.7807 0.1778 -0.4234 179.1795 -179.5562 0.0467 -0.7262 179.3962 179.5874 -0.2903 -0.086 179.7917 -179.6113</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.323183"
                                 y3="-1.763458"
                                 z3="1.285493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.885016"
                                 y3="2.714749"
                                 z3="-0.428798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.39443"
                                 y3="-0.416013"
                                 z3="0.488913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.515571"
                                 y3="0.844898"
                                 z3="-0.198099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.700425"
                                 y3="0.623204"
                                 z3="0.556081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.112585"
                                 y3="1.00806"
                                 z3="0.805279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.017468"
                                 y3="-0.541811"
                                 z3="0.791281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.069147"
                                 y3="0.378001"
                                 z3="-0.220751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.764169"
                                 y3="1.579163"
                                 z3="-0.046589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.519778"
                                 y3="0.811569"
                                 z3="0.022273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.085279"
                                 y3="-1.548666"
                                 z3="-0.118557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.793853"
                                 y3="1.514913"
                                 z3="-0.102162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.476095"
                                 y3="0.166098"
                                 z3="-0.977747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.663132"
                                 y3="-1.489713"
                                 z3="-1.395459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.208836"
                                 y3="-2.702671"
                                 z3="0.677076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.95295"
                                 y3="2.684012"
                                 z3="-0.872985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.85839"
                                 y3="1.018437"
                                 z3="0.668889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.379224"
                                 y3="-2.592529"
                                 z3="-1.868729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.923399"
                                 y3="-3.794779"
                                 z3="0.183895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.18408"
                                 y3="3.338795"
                                 z3="-0.870929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.0848"
                                 y3="1.687045"
                                 z3="0.649852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.684361"
                                 y3="-1.96319"
                                 z3="1.767265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.511311"
                                 y3="-3.742634"
                                 z3="-1.085163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.253895"
                                 y3="2.843122"
                                 z3="-0.117007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.413627"
                                 y3="0.742695"
                                 z3="1.837823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.197532"
                                 y3="2.119275"
                                 z3="0.753157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.753749"
                                 y3="0.663636"
                                 z3="-1.244015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.989128"
                                 y3="-0.729627"
                                 z3="-0.181974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.827528"
                                 y3="0.554916"
                                 z3="1.054285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.596784"
                                 y3="1.915446"
                                 z3="-0.048981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.508488"
                                 y3="0.4904"
                                 z3="-0.803916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.459107"
                                 y3="-0.926999"
                                 z3="-0.910919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.220088"
                                 y3="0.434746"
                                 z3="-2.009767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.562101"
                                 y3="-0.595586"
                                 z3="-2.013478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.744469"
                                 y3="-2.741629"
                                 z3="1.663814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.11448"
                                 y3="3.082018"
                                 z3="-1.451027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.738323"
                                 y3="0.125905"
                                 z3="1.281355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.83492"
                                 y3="-2.551509"
                                 z3="-2.858023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.0247"
                                 y3="-4.69192"
                                 z3="0.793743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.309759"
                                 y3="4.245122"
                                 z3="-1.462935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.913401"
                                 y3="1.302049"
                                 z3="1.243225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.859775"
                                 y3="-1.33798"
                                 z3="2.647014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.667122"
                                 y3="-3.030169"
                                 z3="2.023035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.405999"
                                 y3="-1.749513"
                                 z3="0.96136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.070371"
                                 y3="-4.597258"
                                 z3="-1.461359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.211277"
                                 y3="3.358282"
                                 z3="-0.12524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.815093 0.000000 2.323864 3.504404 0.000000 3.519316 2.347596 1.441026 0.000000 2.523987 2.451416 2.339423 2.351292 0.000000 3.333748 3.065583 3.798319 3.767878 1.484725 0.000000 1.352822 3.480132 1.449382 2.291734 1.370770 2.606110 0.000000 3.794066 3.955043 4.588856 4.608486 2.504883 1.537766 3.344100 0.000000 3.641436 1.204260 2.368510 1.483184 1.467530 2.562595 2.294497 3.520796 0.000000 5.083099 5.030564 6.058264 6.039463 3.861074 2.538954 4.763802 1.533418 4.817651 0.000000 2.796101 4.706912 1.459176 2.461715 3.596151 5.001238 2.502620 5.503689 3.634412 7.015506 0.000000 4.731724 2.953411 2.456874 1.446419 3.665843 5.015325 3.596092 5.973391 2.559432 7.348427 3.144497 0.000000 5.949617 6.169046 7.049401 7.067674 5.036725 3.898882 5.781626 2.532063 5.957341 1.526832 7.800833 8.424844 0.000000 4.022501 5.010488 2.512627 2.863735 4.425657 5.821477 3.586916 6.142257 4.138749 7.674637 1.402807 3.273757 8.316442 0.000000 2.768287 5.912327 2.434639 3.719112 4.420394 5.697424 3.104640 6.176871 4.769753 7.619245 1.407134 4.328680 8.368180 2.443983 0.000000 5.930604 2.872681 3.727453 2.429788 4.431287 5.593302 4.690320 6.481416 3.047353 7.755591 4.386066 1.409352 8.797708 4.216273 5.654445 0.000000 5.060108 4.253878 2.856770 2.504114 4.577306 5.972542 4.179908 7.013728 3.734870 8.405629 3.217765 1.405079 9.516854 3.461357 4.070349 2.443632 0.000000 4.933994 6.394987 3.772944 4.252071 5.732729 7.090453 4.776883 7.288441 5.532100 8.806702 2.413927 4.509379 9.317754 1.397489 2.804115 5.386567 4.439390 0.000000 3.984982 7.115936 3.721134 4.863589 5.726185 6.986739 4.427123 7.313442 6.012936 8.754739 2.416391 5.318970 9.358924 2.806319 1.395180 6.564496 4.927116 2.422075 0.000000 7.141328 4.140345 4.871335 3.713915 5.767944 6.920259 5.956094 7.861192 4.400513 9.107240 5.371993 2.418735 10.168402 5.089490 6.541958 1.394427 2.803779 6.068278 7.320509 0.000000 6.446417 5.188327 4.250598 3.763991 5.882974 7.231012 5.569645 8.304119 4.899915 9.664793 4.478549 2.417352 10.793279 4.487713 5.248001 2.803170 1.396954 5.250428 5.910936 2.419163 0.000000 1.457670 5.472061 3.675173 4.689091 3.020684 3.152320 2.398207 3.369127 4.418763 4.334037 4.235368 5.970457 5.142587 5.397008 4.110028 7.076161 6.388945 6.265494 5.205116 8.337248 7.771381 0.000000 4.923463 7.325548 4.245622 5.080877 6.284341 7.600728 5.120409 7.812123 6.334740 9.298686 2.789514 5.396558 9.801183 2.427209 2.425582 6.454345 5.085760 1.397914 1.399596 7.116541 5.913337 6.188520 0.000000 7.368269 5.149961 5.087688 4.239639 6.390228 7.647424 6.330089 8.681049 5.175279 9.983551 5.415527 2.795741 11.092340 5.207682 6.376423 2.427173 2.427868 6.010759 7.041554 1.399498 1.397562 8.648151 6.880851 0.000000 3.309959 3.926887 4.202792 4.426513 2.142942 1.107787 2.913209 2.190990 3.357129 2.781517 5.414602 5.610500 4.199834 6.419598 5.880905 6.318017 6.385972 7.643256 7.197777 7.589915 7.650456 2.803323 7.985419 8.186822 0.000000 4.344212 2.664458 4.404509 4.039314 2.125652 1.115675 3.440278 2.177210 2.617741 2.763533 5.705799 5.100073 4.190454 6.423971 6.532460 5.430537 6.155740 7.757293 7.843725 6.697004 7.295879 4.237721 8.386435 7.536903 1.765834 0.000000 4.265776 3.619568 4.623426 4.399306 2.730956 2.174701 3.617011 1.108211 3.348075 2.178125 5.438486 5.727512 2.780218 5.831162 6.296814 6.065146 6.892421 6.971817 7.358424 7.445075 8.128773 4.136619 7.661033 8.375122 3.101557 2.533172 0.000000 3.213958 4.643292 4.445675 4.771970 2.759173 2.182327 3.132613 1.111191 3.968526 2.181718 5.140472 6.203805 2.760540 5.830808 5.625807 6.887577 7.118160 6.846273 6.669857 8.275363 8.468799 2.650213 7.221473 8.984219 2.564861 3.101183 1.767630 0.000000 5.071236 5.594000 6.322587 6.472052 4.157625 2.763740 4.940512 2.179202 5.281913 1.107082 7.320349 7.768167 2.168173 8.141974 7.763026 8.293567 8.706811 9.262894 8.930526 9.626293 9.984965 4.090073 9.621975 10.403985 2.544820 3.074862 3.097509 2.560879 0.000000 5.794724 4.794153 6.451331 6.207189 4.149410 2.779272 5.264436 2.174147 4.844302 1.108851 7.526944 7.401673 2.167029 8.131082 8.256551 7.633358 8.532873 9.340772 9.445319 8.933370 9.709459 5.179264 9.941265 9.894498 3.114731 2.537988 2.528223 3.098170 1.766771 0.000000 6.906772 6.997058 8.059101 8.054701 5.966643 4.709718 6.763391 3.490241 6.873484 2.177316 8.858913 9.384862 1.096004 9.401563 9.401105 9.712647 10.484280 10.411778 10.406682 11.065661 11.745200 5.991934 10.880903 12.015024 4.879582 4.864366 3.784410 3.776397 2.506531 2.501059 0.000000 5.648151 6.675722 7.013673 7.231450 5.215388 4.229539 5.714656 2.809140 6.281738 2.185362 7.611312 8.644557 1.095270 8.156114 8.029451 9.154427 9.648641 9.044749 8.926880 10.544650 10.974662 4.742897 9.403540 11.384749 4.429267 4.763067 3.155952 2.582850 2.541061 3.092900 1.766825 0.000000 6.298454 6.013391 7.121730 6.987093 5.200620 4.231991 5.988889 2.798275 5.910229 2.182113 7.802499 8.308367 1.096712 8.137940 8.500084 8.552779 9.483388 9.117700 9.434904 9.908018 10.715995 5.702406 9.723308 10.912705 4.772316 4.428005 2.592604 3.110269 3.091433 2.534889 1.765545 1.766054 0.000000 4.535636 4.411112 2.767248 2.542798 4.328066 5.689443 3.811003 5.989382 3.742956 7.501825 2.174039 2.856754 8.140362 1.091612 3.435649 3.494174 3.388293 2.162504 3.897925 4.406312 4.320618 5.847803 3.415652 4.760995 6.432836 6.138310 5.516881 5.847095 8.083405 7.836719 9.215096 8.103410 7.850100 0.000000 2.318433 6.066820 2.628956 4.047504 4.304263 5.447395 2.950413 6.037762 4.885766 7.386519 2.171672 4.726312 8.220053 3.430800 1.091241 6.110103 4.426809 3.895320 2.165447 7.024826 5.639068 3.517605 3.417692 6.832045 5.427758 6.324323 6.347067 5.464616 7.377661 8.051925 9.200381 7.862165 8.490560 4.335493 0.000000 6.075309 2.275483 4.064242 2.633102 4.242398 5.221139 4.765006 5.974552 2.785739 7.165119 4.818668 2.176420 8.145147 4.604870 6.164443 1.093423 3.434186 5.828768 7.114609 2.164646 3.896465 7.088210 6.975734 3.419445 6.065700 4.937484 5.439768 6.495071 7.800917 6.954688 9.027226 8.586219 7.817680 3.747197 6.614681 0.000000 4.479458 4.770254 2.532879 2.765206 4.525021 5.936158 3.846035 6.975781 4.017816 8.381626 2.737973 2.176117 9.487395 3.306296 3.271899 3.435390 1.089102 4.176346 4.152142 3.892774 2.156143 5.831460 4.540654 3.411106 6.207783 6.283860 6.986676 6.937713 8.579593 8.628225 10.463190 9.513537 9.548822 3.572110 3.513471 4.340666 0.000000 5.922801 6.890031 4.660291 4.897975 6.504173 7.839842 5.674258 7.950055 6.157926 9.455547 3.401707 5.021392 9.880072 2.153971 3.894088 5.668238 5.018384 1.089974 3.410257 6.226246 5.642050 7.225086 2.160216 6.215199 8.482163 8.440813 7.506846 7.553021 9.999702 9.946760 10.975366 9.633752 9.572378 2.481725 4.985292 6.056086 4.930753 0.000000 4.475045 8.051074 4.586293 5.823880 6.494889 7.673435 5.145697 7.991763 6.914509 9.370310 3.405121 6.275405 9.949976 3.895827 2.153220 7.562242 5.772244 3.409089 1.089513 8.282975 6.704917 5.528921 2.160607 7.910476 7.758901 8.582874 8.137869 7.267594 9.447468 10.121980 10.967708 9.436921 10.105390 4.987428 2.489910 8.142580 4.894738 4.309665 0.000000 8.069761 4.583407 5.833955 4.579172 6.503588 7.541211 6.835284 8.422939 5.070529 9.589361 6.350090 3.406423 10.613048 5.966931 7.567387 2.150822 3.893572 6.912600 8.323103 1.089814 3.407098 9.214489 8.036447 2.160676 8.268368 7.195493 7.922633 8.925399 10.170744 9.314138 11.470253 11.067353 10.277936 5.175892 8.072915 2.484392 4.982531 6.954562 9.306701 0.000000 6.949396 6.197824 4.893038 4.650517 6.683988 8.043300 6.227301 9.147855 5.828826 10.515822 4.963421 3.403962 11.659491 5.031981 5.484716 3.892613 2.152526 5.592320 6.003328 3.407130 1.089446 8.286277 6.053119 2.158723 8.366948 8.166717 9.039548 9.241965 10.768540 10.607075 12.615581 11.787406 11.631369 5.043644 5.823077 4.985889 2.473001 5.999186 6.668905 4.307743 0.000000 2.096637 5.457555 4.012141 4.924691 3.092303 2.993293 2.733446 3.554047 4.489631 4.311084 4.822471 6.111728 5.336564 6.068056 4.721931 7.192297 6.493311 7.029434 5.914522 8.412867 7.833681 1.093442 6.968506 8.702053 2.300163 3.956436 4.466068 3.106236 3.863599 5.034321 6.071443 5.077695 6.009981 6.467173 3.990926 7.219766 5.945308 8.012967 6.208190 9.280402 8.328424 0.000000 1.988642 6.495496 4.308183 5.484443 4.053837 4.241304 3.229629 4.314612 5.399122 5.186487 4.567470 6.713757 5.807675 5.728019 4.116055 7.898345 6.982564 6.387720 5.003993 9.120049 8.350221 1.097342 6.081502 9.326082 3.850464 5.330169 5.049611 3.449965 4.876421 6.110260 6.620036 5.235510 6.394740 6.333006 3.442564 7.983010 6.303152 7.370638 5.126965 10.040167 8.765874 1.813827 0.000000 2.107932 5.312017 4.055205 4.842936 2.950088 2.777528 2.681893 2.522591 4.367529 3.450955 4.623650 6.231053 4.105507 5.596265 4.720808 7.193004 6.854900 6.495297 5.761080 8.525098 8.247366 1.102680 6.570795 8.996063 2.641845 3.879991 3.287537 1.639335 3.344074 4.387739 4.996381 3.674701 4.638715 5.904509 4.324826 7.042587 6.432129 7.360703 6.178863 9.322782 8.865884 1.819107 1.820212 0.000000 5.905839 8.377154 5.333576 6.143280 7.354168 8.647900 6.183160 8.790053 7.406311 10.259007 3.877837 6.390270 10.679815 3.411964 3.409938 7.389973 6.009902 2.159299 2.160180 7.958799 6.706619 7.104876 1.088326 7.652925 9.024518 9.450000 8.619330 8.150578 10.585177 10.932964 11.757072 10.226668 10.579908 4.311971 4.315077 7.924449 5.471837 2.488212 2.487544 8.845620 6.746359 7.916328 6.893156 7.478141 0.000000 8.421494 6.137676 6.150163 5.326543 7.464347 8.699200 7.405944 9.747690 6.235175 11.030097 6.411087 3.882954 12.145430 6.140509 7.307421 3.410346 3.411978 6.817069 7.878578 2.160083 2.159340 9.707767 7.657302 1.087216 9.224092 8.544869 9.427856 10.067853 11.450125 10.904209 13.056714 12.457078 11.948833 5.702193 7.769299 4.314832 4.306074 6.931147 8.706581 2.488309 2.487875 9.740747 10.368055 10.076096 8.346215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3119398 0.1690117 0.1231507</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="284">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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">1.13226 0.85938 0.94472 0.88271 1.09769 1.11132 1.25037 0.25941 0.29743 0.41468 1.13240 0.85926 0.96914 0.83449 1.26916 1.07639 1.08123 0.41325 0.20644 0.35671 1.15940 0.83065 0.83379 0.84671 0.99843 0.88332 1.11674 0.15372 0.08220 0.35403 1.15942 0.83065 0.83252 0.83312 0.97774 0.87772 1.14275 0.13285 0.10296 0.40179 1.17416 0.81400 0.73424 0.37746 0.91296 0.87069 0.87912 -0.04593 -0.01132 0.21689 1.17421 0.81416 0.71948 0.67591 0.85907 0.93277 0.90108 0.07316 0.21976 0.14935 1.17437 0.81380 0.77194 0.28788 0.83376 0.85288 0.84690 -0.02683 0.05088 0.16274 1.17432 0.81418 0.72859 0.60829 0.86719 0.88942 0.89580 0.05245 0.14547 0.15956 1.17448 0.81378 0.78905 0.25489 0.84265 0.87515 0.80041 0.14365 0.11307 0.15232 1.17428 0.81428 0.72478 0.60081 0.86216 0.90725 0.89439 0.05977 0.17700 0.13874 1.17438 0.81396 0.76361 0.35611 0.83455 0.83698 0.90768 0.14077 -0.09558 -0.14506 1.17438 0.81401 0.76636 0.32552 0.82396 0.88561 0.87131 -0.10709 -0.02582 0.04099 1.17422 0.81434 0.72609 0.67494 0.90663 0.91183 0.90173 0.19719 0.21045 0.19059 1.17433 0.81404 0.75149 0.53589 0.81907 0.93347 0.88640 0.17373 0.14240 0.13968 1.17434 0.81404 0.75356 0.53327 0.81854 0.89729 0.91859 0.16975 0.05321 0.22435 1.17433 0.81406 0.75207 0.54387 0.93829 0.86958 0.82890 0.11635 0.11643 0.21273 1.17431 0.81406 0.75046 0.52632 0.90238 0.90466 0.83734 0.04244 0.19313 0.21997 1.17438 0.81411 0.75593 0.51386 0.80858 0.89654 0.91624 0.19545 -0.02000 0.15821 1.17438 0.81412 0.75485 0.51583 0.80590 0.91492 0.90263 0.16151 0.14323 0.04280 1.17438 0.81411 0.75516 0.51873 0.90710 0.88721 0.82768 -0.01726 0.18565 0.17987 1.17438 0.81411 0.75530 0.51356 0.91763 0.87340 0.83132 0.10462 0.05482 0.18009 1.17433 0.81419 0.75168 0.68898 0.71634 0.97902 0.94837 0.06331 0.20179 0.16356 1.17438 0.81415 0.75455 0.52440 0.81740 0.91187 0.89483 0.20981 0.11872 0.03277 1.17437 0.81415 0.75380 0.52016 0.92448 0.87499 0.82750 0.13467 0.09759 0.13541 0.51474 0.27767 0.50487 0.24078 0.51208 0.25715 0.52073 0.31163 0.51529 0.29119 0.51331 0.27665 0.51513 0.26263 0.51554 0.27484 0.51423 0.26590 0.51338 0.21145 0.51323 0.22241 0.50859 0.20475 0.51650 0.21811 0.51823 0.24965 0.51917 0.25125 0.51904 0.25236 0.51920 0.25330 0.51668 0.25105 0.51381 0.24664 0.51470 0.25661 0.51916 0.24878 0.51997 0.25025</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0447 -3.9866 1.5038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7260</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.2011 -142.3600 -135.6065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3344 -7.4655 -5.0471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1881 -7.9708 -1.2173 4.3344 -7.4655 -5.0471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.3105 -59.8724 6.8317 37.5126 -1.0127 21.5952 3.2590 -15.3541 2.2903 7.8644</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7460.1424 -3626.7186 -843.5937 28.8108 192.5737 -63.1314 -41.1264 155.4903 44.5291 -1757.9991 -1392.0041 -736.0611 5.4026 -28.1497 -39.2544</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="-1.210645"
                                 y3="-1.951403"
                                 z3="1.578699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.171399"
                                 y3="2.496144"
                                 z3="-0.429531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.372404"
                                 y3="-0.547928"
                                 z3="0.56957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.416853"
                                 y3="0.725231"
                                 z3="-0.082007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.755959"
                                 y3="0.368691"
                                 z3="0.680298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.190308"
                                 y3="0.727465"
                                 z3="0.984421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.969184"
                                 y3="-0.729568"
                                 z3="0.99064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.136333"
                                 y3="0.58377"
                                 z3="-0.239349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.895968"
                                 y3="1.331296"
                                 z3="-0.013066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.570636"
                                 y3="1.075304"
                                 z3="0.057191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.202374"
                                 y3="-1.622695"
                                 z3="0.069128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.655441"
                                 y3="1.439395"
                                 z3="-0.181426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.510371"
                                 y3="0.944108"
                                 z3="-1.160566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.676331"
                                 y3="-1.607675"
                                 z3="-1.265731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.553525"
                                 y3="-2.680155"
                                 z3="0.943372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.742775"
                                 y3="2.520892"
                                 z3="-1.09673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.774537"
                                 y3="1.086188"
                                 z3="0.614984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.499492"
                                 y3="-2.659178"
                                 z3="-1.721907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.361922"
                                 y3="-3.734608"
                                 z3="0.467774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.950933"
                                 y3="3.241632"
                                 z3="-1.202578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.97964"
                                 y3="1.807668"
                                 z3="0.483285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.602016"
                                 y3="-2.435021"
                                 z3="1.645138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.84239"
                                 y3="-3.728604"
                                 z3="-0.862728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.076899"
                                 y3="2.888375"
                                 z3="-0.423061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.584654"
                                 y3="0.144323"
                                 z3="1.836275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.20413"
                                 y3="1.791083"
                                 z3="1.29528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.711302"
                                 y3="1.165172"
                                 z3="-1.079899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.167166"
                                 y3="-0.475962"
                                 z3="-0.569781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.98855"
                                 y3="0.504966"
                                 z3="0.912969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.52777"
                                 y3="2.135116"
                                 z3="0.380224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.528308"
                                 y3="1.307135"
                                 z3="-0.927628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.593809"
                                 y3="-0.109549"
                                 z3="-1.488122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.129355"
                                 y3="1.53174"
                                 z3="-2.016589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.406371"
                                 y3="-0.782461"
                                 z3="-1.93073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.189495"
                                 y3="-2.672979"
                                 z3="1.973779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.867402"
                                 y3="2.798799"
                                 z3="-1.687199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.700141"
                                 y3="0.264356"
                                 z3="1.332137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.869101"
                                 y3="-2.642757"
                                 z3="-2.753063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.627552"
                                 y3="-4.554651"
                                 z3="1.143974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.010563"
                                 y3="4.081301"
                                 z3="-1.903909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.841852"
                                 y3="1.52668"
                                 z3="1.098346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.129218"
                                 y3="-1.974103"
                                 z3="2.497818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.516307"
                                 y3="-3.520689"
                                 z3="1.799271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.137313"
                                 y3="-2.222507"
                                 z3="0.703161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.480505"
                                 y3="-4.542712"
                                 z3="-1.222813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.014001"
                                 y3="3.447275"
                                 z3="-0.518819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.880082 0.000000 2.343956 3.556389 0.000000 3.545570 2.404048 1.430896 0.000000 2.547023 2.469714 2.319995 2.330094 0.000000 3.383573 3.033724 3.806789 3.761500 1.509493 0.000000 1.377316 3.530297 1.417798 2.277742 1.386182 2.656384 0.000000 4.276921 3.533296 4.718453 4.558099 2.560897 1.553456 3.642605 0.000000 3.661810 1.267350 2.340879 1.447607 1.465246 2.573633 2.293457 3.333162 0.000000 5.521364 4.648545 6.182001 5.999329 3.929291 2.578121 5.030134 1.544916 4.682199 0.000000 2.865225 4.779988 1.447209 2.480452 3.618132 5.065241 2.522404 5.784932 3.624342 7.290610 0.000000 4.775982 3.028085 2.481861 1.433184 3.677856 5.034613 3.600944 5.854921 2.559242 7.239177 3.105550 0.000000 6.631339 5.607838 7.252043 7.014102 5.130723 3.958626 6.175244 2.571875 5.743535 1.543777 8.221135 8.239206 0.000000 4.067378 5.064595 2.488296 2.903436 4.412897 5.848097 3.586228 6.296265 4.101639 7.840091 1.416583 3.234315 8.575823 0.000000 2.928371 6.008672 2.466002 3.733641 4.507477 5.841020 3.189214 6.665323 4.796512 8.102003 1.416274 4.271563 9.087808 2.458745 0.000000 5.990162 2.989679 3.751284 2.451965 4.475594 5.646493 4.719886 6.249117 3.090701 7.543689 4.338268 1.419522 8.402663 4.132559 5.590055 0.000000 5.102684 4.318495 2.905622 2.484907 4.587424 5.987031 4.177742 6.981578 3.731907 8.363801 3.179261 1.418239 9.454220 3.464108 3.972914 2.460259 0.000000 5.015981 6.459336 3.772631 4.298940 5.748690 7.153138 4.807600 7.533185 5.511187 9.068545 2.442257 4.459127 9.719898 1.411152 2.828251 5.272248 4.423175 0.000000 4.144540 7.218849 3.758121 4.896501 5.817145 7.141728 4.516627 7.834267 6.042222 9.285973 2.442059 5.262213 10.161666 2.828236 1.411230 6.477831 4.840661 2.443394 0.000000 7.212618 4.259927 4.914274 3.742929 5.826993 6.987049 5.995661 7.630294 4.456790 8.882406 5.323192 2.443176 9.736358 5.014417 6.451776 1.410786 2.824994 5.940797 7.197565 0.000000 6.501508 5.276403 4.309110 3.766255 5.916634 7.268158 5.584427 8.239487 4.923905 9.587788 4.433071 2.445273 10.653089 4.475361 5.122329 2.829964 1.410727 5.196770 5.773567 2.440619 0.000000 1.474521 5.537806 3.683088 4.699339 3.083428 3.283893 2.450118 3.875374 4.454816 4.863811 4.197268 6.039319 5.879262 5.240411 4.221503 7.138356 6.509028 6.116585 5.264579 8.436179 7.916343 0.000000 5.054315 7.419275 4.274226 5.131218 6.349296 7.724115 5.192040 8.227256 6.348215 9.731535 2.827165 5.346142 10.459306 2.453660 2.454060 6.349812 5.036910 1.414015 1.414610 6.979361 5.809939 6.132234 0.000000 7.442353 5.262938 5.149444 4.265143 6.448909 7.711215 6.367967 8.532416 5.227044 9.828163 5.371675 2.832205 10.789549 5.165974 6.264429 2.457032 2.453887 5.911900 6.899177 1.414297 1.413807 8.787712 6.745497 0.000000 3.177157 4.060633 4.212132 4.475412 2.175029 1.105088 2.884349 2.192186 3.472463 2.824179 5.400073 5.762545 4.263863 6.353731 5.930922 6.529326 6.543544 7.585322 7.230537 7.844862 7.862305 2.766789 7.974401 8.445934 0.000000 4.249766 2.757549 4.334653 4.018018 2.120991 1.108201 3.382524 2.163723 2.692728 2.765060 5.707416 5.091147 4.204733 6.475278 6.538432 5.543122 6.058394 7.838338 7.886632 6.799131 7.229533 4.283094 8.466661 7.561092 1.774625 0.000000 4.799424 2.940335 4.725686 4.269777 2.748825 2.173577 3.923822 1.106889 3.015267 2.181323 5.765125 5.448338 2.808944 6.062161 6.826314 5.620073 6.704101 7.322008 7.955324 6.979406 7.874447 4.649487 8.182120 8.003557 3.092287 2.508079 0.000000 3.941308 4.222286 4.680918 4.763824 2.844303 2.195001 3.567397 1.110481 3.778472 2.183860 5.527672 6.141838 2.802897 5.992627 6.314619 6.647271 7.213267 7.109020 7.370501 8.055326 8.526098 3.345665 7.733005 8.905329 2.552093 3.089561 1.778019 0.000000 5.413439 5.382568 6.456644 6.485960 4.241172 2.807983 5.169540 2.182832 5.241637 1.110087 7.546416 7.778269 2.182817 8.243809 8.187113 8.238704 8.787395 9.434047 9.375637 9.585366 10.062130 4.544030 9.952975 10.429711 2.600245 3.090835 3.097298 2.545232 0.000000 6.064119 4.445673 6.484337 6.126987 4.175747 2.794685 5.418462 2.174084 4.717456 1.108778 7.714451 7.238646 2.181293 8.283521 8.581883 7.429067 8.371598 9.583379 9.834051 8.695864 9.513605 5.571911 10.295033 9.667591 3.139911 2.520911 2.524342 3.093781 1.775817 0.000000 7.537413 6.486303 8.252521 8.011196 6.065156 4.776001 7.130920 3.535884 6.695143 2.203654 9.262949 9.214964 1.105551 9.661045 10.093503 9.351726 10.420032 10.812922 11.188519 10.659848 11.604915 6.700090 11.528844 11.723298 4.954159 4.886107 3.822679 3.821617 2.530242 2.529463 0.000000 6.463456 6.108419 7.276977 7.198847 5.323115 4.289275 6.177791 2.842413 6.059473 2.199716 8.092905 8.494517 1.106547 8.407678 8.882524 8.750488 9.675678 9.446872 9.857571 10.119983 10.925199 5.582074 10.125736 11.134896 4.491222 4.780131 3.178114 2.620344 2.551314 3.108967 1.787298 0.000000 7.017984 5.294352 7.299734 6.873566 5.268063 4.276788 6.386260 2.833613 5.607373 2.195692 8.249541 7.998713 1.106011 8.446801 9.248140 7.987178 9.295321 9.597273 10.296032 9.275667 10.417163 6.448687 10.463978 10.418609 4.821306 4.426362 2.618921 3.158213 3.107475 2.543753 1.786995 1.785728 0.000000 4.531147 4.432578 2.715804 2.582646 4.259454 5.648667 3.765695 5.953900 3.666902 7.488774 2.178770 2.838793 8.139348 1.093655 3.447225 3.423575 3.441568 2.181878 3.921871 4.371408 4.376979 5.620049 3.447106 4.783285 6.321359 6.187648 5.541458 5.745471 8.026765 7.869884 9.230444 8.040621 7.883532 0.000000 2.537210 6.170053 2.674936 4.046117 4.427250 5.632453 3.066481 6.623353 4.932639 7.963812 2.175077 4.666223 9.066167 3.444750 1.092844 6.058914 4.300002 3.921017 2.183963 6.940787 5.484767 3.813159 3.448503 6.708993 5.545142 6.300171 6.933553 6.323797 7.921426 8.413016 10.012969 8.895828 9.336395 4.343534 0.000000 6.127707 2.414547 4.066769 2.660699 4.288646 5.281381 4.795127 5.660388 2.840028 6.889242 4.769329 2.176312 7.625533 4.499890 6.116339 1.091863 3.445323 5.696880 7.040093 2.184505 3.921653 7.108741 6.869303 3.450643 6.267529 5.146654 4.899192 6.108974 7.682879 6.753735 8.560955 8.010480 7.118185 3.629768 6.591423 0.000000 4.501625 4.803454 2.580634 2.724998 4.504731 5.918848 3.816863 7.022035 3.984963 8.407667 2.720194 2.182427 9.566042 3.361786 3.183709 3.450782 1.093275 4.232552 4.105268 3.918144 2.177034 5.957975 4.558661 3.444076 6.306125 6.098579 6.909123 7.164165 8.702123 8.491431 10.526874 9.719628 9.527866 3.662781 3.364772 4.347266 0.000000 5.990531 6.937777 4.654212 4.948879 6.499843 7.876777 5.692806 8.112050 6.121800 9.641092 3.432676 4.974963 10.167406 2.169390 3.923744 5.538530 5.025705 1.095520 3.438482 6.085781 5.613690 7.022851 2.180170 6.122181 8.395284 8.540032 7.784697 7.679243 10.089893 10.156426 11.271201 9.877444 9.946911 2.505297 5.016475 5.895201 5.016842 0.000000 4.658073 8.162209 4.633515 5.853834 6.608287 7.859624 5.252740 8.606224 6.956889 10.004387 3.432607 6.215326 10.910952 3.923795 2.169680 7.474416 5.667495 3.438384 1.095571 8.148185 6.537870 5.665013 2.180679 7.743051 7.819919 8.619730 8.822871 8.108073 9.994513 10.575706 11.907709 10.569785 11.122803 5.017420 2.509437 8.073840 4.823225 4.347479 0.000000 8.144978 4.709068 5.874329 4.616261 6.571250 7.618495 6.881951 8.129059 5.137976 9.301554 6.300634 3.432632 10.052001 5.878086 7.479789 2.166495 3.920616 6.762276 8.193537 1.095657 3.436162 9.303721 7.880796 2.180150 8.543164 7.355428 7.373348 8.606296 10.085089 9.050305 10.941523 10.487138 9.489524 5.121555 7.998315 2.506973 5.013723 6.778939 9.166021 0.000000 6.997180 6.279606 4.955761 4.649319 6.711692 8.072628 6.234612 9.126134 5.847734 10.474142 4.921753 3.434916 11.589436 5.043170 5.341776 3.925696 2.168286 5.564341 5.850541 3.436697 1.095748 8.450161 5.954970 2.180377 8.570966 8.052733 8.833565 9.378466 10.880068 10.412250 12.536890 11.838133 11.404834 5.129324 5.634113 5.017349 2.497008 6.009101 6.472078 4.346635 0.000000 2.127490 5.690829 4.244228 5.149419 3.267706 3.097187 2.913108 3.879314 4.713555 4.606090 4.978424 6.459356 5.773381 6.114889 4.984265 7.540694 6.911206 7.068082 6.113352 8.824118 8.300361 1.103382 7.073304 9.170787 2.265566 3.953269 4.795198 3.568182 4.102842 5.207968 6.469327 5.600685 6.455357 6.450086 4.406169 7.501195 6.352238 7.999917 6.452326 9.681943 8.817707 0.000000 2.053305 6.555808 4.323670 5.492765 4.117949 4.377793 3.292086 4.860766 5.426954 5.786789 4.519332 6.777100 6.681886 5.534625 4.242947 7.938974 7.114695 6.188629 5.061201 9.199500 8.504148 1.099900 5.987077 9.459663 3.817728 5.379780 5.628049 4.196202 5.389611 6.562830 7.474223 6.250509 7.289853 6.066152 3.805527 7.971254 6.461896 7.106133 5.287511 10.101984 8.950404 1.804316 0.000000 2.133568 5.235788 3.891038 4.683775 2.936489 2.963824 2.648074 3.124350 4.262174 4.148963 4.426585 6.096107 4.987830 5.236957 4.719228 7.039510 6.775338 6.151846 5.708191 8.399727 8.181789 1.104095 6.362168 8.912595 2.661943 4.057583 3.871064 2.394034 3.951289 4.980708 5.865038 4.605831 5.517584 5.445749 4.531961 6.853107 6.376203 6.942558 6.234330 9.183201 8.824945 1.811784 1.808973 0.000000 6.047334 8.474374 5.369472 6.199890 7.427265 8.783302 6.264118 9.233865 7.424351 10.729570 3.922435 6.340422 11.398539 3.445480 3.445973 7.275308 5.963255 2.181555 2.182280 7.802363 6.594485 7.047309 1.095274 7.497756 9.013478 9.546837 9.182726 8.686299 10.940916 11.327495 12.470036 11.009775 11.396424 4.352318 4.354633 7.806520 5.499512 2.515017 2.515820 8.663621 6.639169 8.008076 6.792590 7.272431 0.000000 8.502443 6.258738 6.220182 5.360420 7.533122 8.773129 7.451375 9.591996 6.297689 10.862439 6.370148 3.927511 11.810539 6.103314 7.187370 3.448635 3.446077 6.712597 7.719219 2.183132 2.182299 9.863459 7.505159 1.095309 9.507515 8.577389 9.036245 9.984399 11.478822 10.661097 12.730155 12.179155 11.405568 5.735779 7.635273 4.356595 4.348674 6.832344 8.514156 2.516789 2.516653 10.237356 10.518156 10.004179 8.166218 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3038168 0.1665451 0.1208868</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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15241 LenP2D= 47274.</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= 284 RedAO= T EigKep= 8.11D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.33400571145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.01071537600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.323290335459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.63026116624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.619545790243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.70617324255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075912076313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.83449197106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128318728504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85453841717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020046446118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85583621695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001297799779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85628677363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000450556674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85632387420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037100570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85629670899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027165205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630367631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006967317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630157341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002102894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630467367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003100251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630477696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630478402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630478430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630478435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85630478436</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">-1033.85630478</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">1.029565387846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.448958962819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.364498803949e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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">-8.04438287e-01 -1.56844285e+00 5.91659833e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002194941 -0.004198140 0.000739535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019922937 0.080344481 -0.020127068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017553533 -0.002131304 -0.016006171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786447 0.001631537 0.016775752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008325612 0.010217850 -0.001959469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263490 0.005695648 0.005330293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033198951 0.008305711 0.002164039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004213887 0.004109147 -0.001542016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022899635 -0.082416561 0.012893510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001161552 0.001377985 -0.000579424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005044820 0.006819678 0.012625837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016039364 -0.004115156 -0.007473425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005881213 0.001593764 -0.001384315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002457415 0.011190342 -0.004085292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650438 -0.000561612 0.007310346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007673437 0.003771005 -0.007092981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563420 -0.008532370 0.004716402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532667 -0.000495744 -0.008585905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403874 -0.008493161 0.004699448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815932 0.008636040 -0.003708290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006843487 -0.002739037 0.005227177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394043 -0.012880716 -0.000909911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006079671 -0.009073939 -0.004532126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009742386 0.005507746 -0.000275022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944814 -0.000389058 -0.001292421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001984760 -0.005505758 -0.001951638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005509 0.000817053 0.000513069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275785 0.004427884 -0.003373759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493650 -0.001105842 0.001743880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244251 -0.000127322 -0.000278559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006463788 0.001338460 0.000581035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722823 -0.007207079 0.001067393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002225786 0.001820817 -0.005428882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761392 0.001847501 0.000935745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001636507 0.001282441 0.000239840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400653 -0.002224432 0.000531866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001855378 -0.002462501 0.000752741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498693 0.000312902 -0.003405755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385925 -0.003357623 0.002483762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225596 0.003265085 -0.002285526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003070015 -0.001727654 0.002459719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003813431 0.001732673 0.005411059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008070295 -0.000955542 0.003151097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398867 -0.004059292 0.005744203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866068 -0.003745763 -0.001699298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005229007 0.002459858 -0.000120496</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082416561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011887909</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87649687842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651891255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022034135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651735772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001554834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651908417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001726458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651911918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651912553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651912657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651912656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87651912655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1033.87651913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.028649534351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.411863980964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.346503350606e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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"/>
                  </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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.820414 -18.724809 -14.082786 -14.070149 -10.011820 -9.991431 -9.969208 -9.960255 -9.950740 -9.914643 -9.914401 -9.914065 -9.913769 -9.911914 -9.911085 -9.903945 -9.903611 -9.901949 -9.901664 -9.899671 -9.898687 -9.888354 -9.887878 -9.878604 -1.009921 -0.971471 -0.919253 -0.813799 -0.788198 -0.756344 -0.746542 -0.715041 -0.686419 -0.682090 -0.678630 -0.672833 -0.653397 -0.640811 -0.585558 -0.567703 -0.566913 -0.554507 -0.546956 -0.523162 -0.515697 -0.512789 -0.496775 -0.474616 -0.464573 -0.446812 -0.438582 -0.434385 -0.419880 -0.410845 -0.404981 -0.403681 -0.393452 -0.392670 -0.383852 -0.382529 -0.377894 -0.373339 -0.368370 -0.359200 -0.351040 -0.344583 -0.334012 -0.327906 -0.323204 -0.319703 -0.315367 -0.312956 -0.308231 -0.301173 -0.299014 -0.293506 -0.284150 -0.283338 -0.274520 -0.253057 -0.233935 -0.226630 -0.220632 -0.200308 -0.194862 -0.176491 -0.054639 -0.046114 -0.043953 -0.030911 -0.015200 0.013142 0.040232 0.060844 0.067900 0.083962 0.088207 0.097231 0.101861 0.105124 0.108339 0.110877 0.124812 0.128613 0.129373 0.132874 0.136485 0.139221 0.142781 0.144428 0.147368 0.155089 0.155348 0.162584 0.167110 0.170613 0.174980 0.177805 0.179205 0.184045 0.191494 0.196803 0.200813 0.206728 0.213621 0.217099 0.219190 0.222764 0.231754 0.235608 0.241649 0.245329 0.256481 0.263264 0.266958 0.268577 0.273136 0.277403 0.277986 0.279379 0.288308 0.295006 0.300912 0.307792 0.310553 0.310752 0.324757 0.331167 0.334773 0.336057 0.339943 0.348188 0.352165 0.354906 0.360070 0.364131 0.368547 0.370884 0.372027 0.379306 0.382655 0.389339 0.393551 0.395085 0.402104 0.413562 0.416434 0.422372 0.423569 0.428675 0.431670 0.438341 0.443146 0.447577 0.449721 0.459317 0.462183 0.470689 0.476777 0.479186 0.493430 0.503075 0.513602 0.533519 0.536126 0.549694 0.560884 0.572482 0.595577 0.606851 0.607571 0.614242 0.627135 0.632662 0.636289 0.644331 0.646243 0.654292 0.669517 0.672847 0.680024 0.700558 0.713872 0.738952 0.743755 0.773127 0.796335 0.809372 0.832842 0.840778 0.858009 0.871769 0.881166 0.891598 0.906021 0.917042 0.919501 0.930611 0.935555 0.941869 0.956864 0.968341 0.977943 0.980750 0.989067 1.004428 1.015421 1.029506 1.032239 1.044364 1.047171 1.063978 1.076727 1.082201 1.090559 1.105369 1.109916 1.121941 1.136085 1.153497 1.163707 1.168016 1.176659 1.200151 1.208579 1.212939 1.237240 1.260875 1.276031 1.288351 1.330799 1.344420 1.400443 1.457630 1.489258 1.509962 1.550880 1.569660 1.721474 1.797765 22.284090 22.327372 22.386346 22.502964 22.529200 22.536080 22.554979 22.557994 22.565401 22.577359 22.623352 22.628696 22.640746 22.668832 22.670947 22.682820 22.689524 22.749609 22.767353 22.778246 31.529327 31.548826 41.526833 41.596377</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.116065 29.117441 22.045753 22.045201 15.955433 15.955558 15.958171 15.956129 15.956329 15.955746 15.955196 15.955040 15.954687 15.956202 15.953212 15.955302 15.955033 15.955863 15.957179 15.956170 15.954535 15.959069 15.958040 15.957700 2.356725 2.141695 2.571237 1.880791 1.530264 1.676831 1.603319 1.407192 1.616996 1.648102 1.608089 1.611708 1.738811 1.609534 1.476232 1.591295 1.734463 1.513798 1.519028 1.626988 1.462517 1.373651 1.336223 1.428164 1.500791 1.324629 1.279370 1.321954 1.268103 0.973918 1.306738 1.380826 1.361808 1.327188 1.278861 1.215348 1.293117 1.133538 1.219209 1.243994 1.800479 1.543451 1.289699 1.291102 1.375266 1.429034 1.452578 1.355435 1.408435 1.449638 1.457787 1.432003 1.456683 1.414746 1.160911 1.413050 1.164536 1.364914 1.271247 2.341028 1.618503 1.896143 1.776032 1.403782 1.560717 1.422034 1.826687 2.178623 1.951522 1.352639 2.310577 1.546746 1.078684 1.506608 1.682043 1.355952 1.531150 1.263129 1.227599 1.313074 1.210973 1.334400 1.351598 1.232232 1.325082 1.640225 1.418436 1.261293 1.264089 1.346031 1.604885 1.496022 1.282950 1.422971 1.370951 1.017567 1.214764 2.008522 1.255518 1.065531 1.218357 1.338691 1.306439 1.563271 1.568632 1.294517 1.270492 1.328814 1.397419 1.404031 1.408928 1.367965 1.546907 1.497756 1.556786 1.318123 1.487989 1.641227 1.658016 1.704305 1.972692 1.377334 1.385943 1.812644 1.543322 1.627613 1.666980 1.638492 1.774117 1.721738 1.790081 1.609723 1.823972 1.547542 1.550321 1.679849 1.622598 1.808206 1.930592 1.730237 2.031026 1.988437 2.025091 1.984641 1.950272 1.992371 2.044004 1.933013 1.815795 2.294376 1.984605 2.134275 2.067210 1.747348 2.437511 1.836020 2.009172 2.160500 2.330535 1.974362 2.185206 2.247507 2.074175 2.770156 1.863574 2.103200 2.309779 2.798935 2.141889 2.955742 2.123753 2.439747 2.016132 1.991151 2.069641 1.925472 2.105519 2.761776 2.884047 2.231028 2.234886 2.479078 2.529528 2.691252 2.565443 2.731624 2.819399 2.677167 2.795285 2.799008 2.914961 2.896836 2.948192 2.919570 3.003232 2.916742 2.932244 2.879559 2.883781 2.974743 2.914706 2.727195 2.809824 2.840237 2.546365 2.948883 2.999890 2.888374 2.767467 2.846860 2.649658 2.760949 2.774449 2.729731 2.599322 2.690611 2.823189 2.632274 2.578989 2.876177 2.625230 2.696323 2.864897 2.703669 2.809818 2.726321 2.781088 2.804317 2.783450 3.077537 2.965225 3.005014 4.093779 4.207104 5.168143 5.411011 57.408205 57.406736 57.408959 57.390760 57.407816 57.412249 57.406690 57.407750 57.405958 57.403649 57.401280 57.394351 57.392713 57.393807 57.381899 57.386665 57.398633 57.394038 57.382809 57.381546 80.089069 80.051484 105.842846 105.841522</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.028649534351D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10878.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T00:44:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.249982 -0.198469 -0.259004 -0.291526 0.077729 -0.518947 0.231692 -0.335277 0.040550 -0.353454 0.412597 0.430774 -0.708024 -0.370490 -0.356949 -0.366622 -0.365071 -0.213299 -0.230172 -0.232625 -0.219229 -0.501578 -0.252872 -0.257118 0.207592 0.254346 0.230777 0.167640 0.193526 0.210039 0.222233 0.209625 0.219865 0.275171 0.264363 0.286650 0.265385 0.232119 0.229583 0.228602 0.227507 0.232262 0.239549 0.228688 0.232060 0.229783</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="284">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22N2O2)]</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="-1.21064"
                        y3="-1.9514"
                        z3="1.5787"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1714"
                        y3="2.49614"
                        z3="-0.42953"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3724"
                        y3="-0.54793"
                        z3="0.56957"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.41685"
                        y3="0.72523"
                        z3="-0.08201"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.75596"
                        y3="0.36869"
                        z3="0.6803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.19031"
                        y3="0.72747"
                        z3="0.98442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96918"
                        y3="-0.72957"
                        z3="0.99064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.13633"
                        y3="0.58377"
                        z3="-0.23935"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89597"
                        y3="1.3313"
                        z3="-0.01307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.57064"
                        y3="1.0753"
                        z3="0.05719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20237"
                        y3="-1.6227"
                        z3="0.06913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.65544"
                        y3="1.4394"
                        z3="-0.18143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.51037"
                        y3="0.94411"
                        z3="-1.16057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.67633"
                        y3="-1.60768"
                        z3="-1.26573"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.55353"
                        y3="-2.68016"
                        z3="0.94337"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.74278"
                        y3="2.52089"
                        z3="-1.09673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.77454"
                        y3="1.08619"
                        z3="0.61498"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.49949"
                        y3="-2.65918"
                        z3="-1.72191"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.36192"
                        y3="-3.73461"
                        z3="0.46777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.95093"
                        y3="3.24163"
                        z3="-1.20258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.97964"
                        y3="1.80767"
                        z3="0.48329"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.60202"
                        y3="-2.43502"
                        z3="1.64514"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.84239"
                        y3="-3.7286"
                        z3="-0.86273"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.0769"
                        y3="2.88838"
                        z3="-0.42306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.58465"
                        y3="0.14432"
                        z3="1.83628"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.20413"
                        y3="1.79108"
                        z3="1.29528"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7113"
                        y3="1.16517"
                        z3="-1.0799"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16717"
                        y3="-0.47596"
                        z3="-0.56978"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.98855"
                        y3="0.50497"
                        z3="0.91297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.52777"
                        y3="2.13512"
                        z3="0.38022"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.52831"
                        y3="1.30714"
                        z3="-0.92763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.59381"
                        y3="-0.10955"
                        z3="-1.48812"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.12936"
                        y3="1.53174"
                        z3="-2.01659"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.40637"
                        y3="-0.78246"
                        z3="-1.93073"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.18949"
                        y3="-2.67298"
                        z3="1.97378"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.8674"
                        y3="2.7988"
                        z3="-1.6872"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.70014"
                        y3="0.26436"
                        z3="1.33214"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8691"
                        y3="-2.64276"
                        z3="-2.75306"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.62755"
                        y3="-4.55465"
                        z3="1.14397"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.01056"
                        y3="4.0813"
                        z3="-1.90391"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.84185"
                        y3="1.52668"
                        z3="1.09835"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.12922"
                        y3="-1.9741"
                        z3="2.49782"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.51631"
                        y3="-3.52069"
                        z3="1.79927"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.13731"
                        y3="-2.22251"
                        z3="0.70316"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.4805"
                        y3="-4.54271"
                        z3="-1.22281"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.0140"
                        y3="3.44728"
                        z3="-0.51882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C20H22N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/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-31053.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=000213909-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">000213909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000197 0.000052 0.099990 0.023328</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">-9.634348e-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">2002.8345324544</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.210645"
                                 y3="-1.951403"
                                 z3="1.578699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.171399"
                                 y3="2.496144"
                                 z3="-0.429531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.372404"
                                 y3="-0.547928"
                                 z3="0.56957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.416853"
                                 y3="0.725231"
                                 z3="-0.082007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.755959"
                                 y3="0.368691"
                                 z3="0.680298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.190308"
                                 y3="0.727465"
                                 z3="0.984421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.969184"
                                 y3="-0.729568"
                                 z3="0.99064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.136333"
                                 y3="0.58377"
                                 z3="-0.239349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.895968"
                                 y3="1.331296"
                                 z3="-0.013066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.570636"
                                 y3="1.075304"
                                 z3="0.057191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.202374"
                                 y3="-1.622695"
                                 z3="0.069128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.655441"
                                 y3="1.439395"
                                 z3="-0.181426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.510371"
                                 y3="0.944108"
                                 z3="-1.160566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.676331"
                                 y3="-1.607675"
                                 z3="-1.265731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.553525"
                                 y3="-2.680155"
                                 z3="0.943372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.742775"
                                 y3="2.520892"
                                 z3="-1.09673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.774537"
                                 y3="1.086188"
                                 z3="0.614984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.499492"
                                 y3="-2.659178"
                                 z3="-1.721907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.361922"
                                 y3="-3.734608"
                                 z3="0.467774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.950933"
                                 y3="3.241632"
                                 z3="-1.202578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.97964"
                                 y3="1.807668"
                                 z3="0.483285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.602016"
                                 y3="-2.435021"
                                 z3="1.645138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.84239"
                                 y3="-3.728604"
                                 z3="-0.862728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.076899"
                                 y3="2.888375"
                                 z3="-0.423061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.584654"
                                 y3="0.144323"
                                 z3="1.836275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.20413"
                                 y3="1.791083"
                                 z3="1.29528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.711302"
                                 y3="1.165172"
                                 z3="-1.079899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.167166"
                                 y3="-0.475962"
                                 z3="-0.569781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.98855"
                                 y3="0.504966"
                                 z3="0.912969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.52777"
                                 y3="2.135116"
                                 z3="0.380224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.528308"
                                 y3="1.307135"
                                 z3="-0.927628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.593809"
                                 y3="-0.109549"
                                 z3="-1.488122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.129355"
                                 y3="1.53174"
                                 z3="-2.016589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.406371"
                                 y3="-0.782461"
                                 z3="-1.93073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.189495"
                                 y3="-2.672979"
                                 z3="1.973779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.867402"
                                 y3="2.798799"
                                 z3="-1.687199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.700141"
                                 y3="0.264356"
                                 z3="1.332137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.869101"
                                 y3="-2.642757"
                                 z3="-2.753063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.627552"
                                 y3="-4.554651"
                                 z3="1.143974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.010563"
                                 y3="4.081301"
                                 z3="-1.903909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.841852"
                                 y3="1.52668"
                                 z3="1.098346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.129218"
                                 y3="-1.974103"
                                 z3="2.497818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.516307"
                                 y3="-3.520689"
                                 z3="1.799271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.137313"
                                 y3="-2.222507"
                                 z3="0.703161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.480505"
                                 y3="-4.542712"
                                 z3="-1.222813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.014001"
                                 y3="3.447275"
                                 z3="-0.518819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.880082 0.000000 2.343956 3.556389 0.000000 3.545570 2.404049 1.430896 0.000000 2.547023 2.469714 2.319996 2.330095 0.000000 3.383573 3.033724 3.806789 3.761500 1.509492 0.000000 1.377315 3.530297 1.417798 2.277742 1.386182 2.656384 0.000000 4.276921 3.533296 4.718453 4.558099 2.560896 1.553456 3.642604 0.000000 3.661810 1.267350 2.340879 1.447607 1.465246 2.573633 2.293457 3.333161 0.000000 5.521364 4.648545 6.182001 5.999329 3.929291 2.578121 5.030134 1.544916 4.682199 0.000000 2.865225 4.779989 1.447210 2.480452 3.618132 5.065241 2.522404 5.784932 3.624342 7.290611 0.000000 4.775982 3.028085 2.481861 1.433183 3.677856 5.034613 3.600944 5.854921 2.559242 7.239177 3.105550 0.000000 6.631339 5.607838 7.252043 7.014102 5.130723 3.958626 6.175243 2.571875 5.743535 1.543777 8.221135 8.239206 0.000000 4.067378 5.064595 2.488296 2.903436 4.412898 5.848097 3.586228 6.296265 4.101639 7.840091 1.416584 3.234314 8.575823 0.000000 2.928371 6.008672 2.466002 3.733642 4.507478 5.841020 3.189214 6.665322 4.796512 8.102003 1.416274 4.271563 9.087808 2.458746 0.000000 5.990161 2.989678 3.751284 2.451965 4.475594 5.646493 4.719886 6.249116 3.090701 7.543689 4.338268 1.419523 8.402663 4.132559 5.590056 0.000000 5.102684 4.318495 2.905622 2.484906 4.587424 5.987031 4.177743 6.981578 3.731907 8.363801 3.179261 1.418238 9.454220 3.464108 3.972914 2.460259 0.000000 5.015981 6.459336 3.772631 4.298940 5.748691 7.153138 4.807600 7.533184 5.511186 9.068545 2.442257 4.459126 9.719897 1.411152 2.828251 5.272247 4.423175 0.000000 4.144540 7.218849 3.758121 4.896500 5.817145 7.141728 4.516627 7.834266 6.042221 9.285974 2.442058 5.262213 10.161666 2.828236 1.411230 6.477831 4.840661 2.443395 0.000000 7.212617 4.259927 4.914274 3.742929 5.826993 6.987048 5.995661 7.630294 4.456789 8.882406 5.323192 2.443176 9.736357 5.014417 6.451776 1.410785 2.824993 5.940796 7.197564 0.000000 6.501508 5.276404 4.309110 3.766255 5.916635 7.268159 5.584428 8.239487 4.923906 9.587788 4.433071 2.445274 10.653089 4.475361 5.122330 2.829965 1.410727 5.196770 5.773567 2.440620 0.000000 1.474522 5.537807 3.683088 4.699340 3.083428 3.283893 2.450118 3.875373 4.454816 4.863811 4.197269 6.039319 5.879262 5.240412 4.221503 7.138356 6.509029 6.116586 5.264579 8.436179 7.916344 0.000000 5.054315 7.419276 4.274226 5.131218 6.349297 7.724115 5.192041 8.227256 6.348215 9.731536 2.827165 5.346142 10.459306 2.453659 2.454061 6.349812 5.036910 1.414015 1.414610 6.979360 5.809939 6.132235 0.000000 7.442353 5.262938 5.149444 4.265143 6.448910 7.711215 6.367968 8.532417 5.227045 9.828164 5.371675 2.832206 10.789549 5.165974 6.264430 2.457032 2.453887 5.911900 6.899177 1.414297 1.413807 8.787713 6.745497 0.000000 3.177158 4.060633 4.212133 4.475413 2.175029 1.105088 2.884349 2.192186 3.472463 2.824180 5.400074 5.762545 4.263864 6.353731 5.930922 6.529326 6.543544 7.585322 7.230537 7.844861 7.862305 2.766790 7.974401 8.445935 0.000000 4.249766 2.757550 4.334654 4.018019 2.120991 1.108200 3.382524 2.163722 2.692728 2.765060 5.707417 5.091147 4.204733 6.475279 6.538432 5.543122 6.058394 7.838338 7.886632 6.799131 7.229534 4.283094 8.466661 7.561093 1.774625 0.000000 4.799424 2.940335 4.725687 4.269778 2.748826 2.173578 3.923822 1.106889 3.015267 2.181324 5.765126 5.448338 2.808944 6.062162 6.826314 5.620073 6.704101 7.322007 7.955324 6.979406 7.874448 4.649487 8.182120 8.003558 3.092288 2.508080 0.000000 3.941308 4.222287 4.680918 4.763824 2.844302 2.195002 3.567397 1.110481 3.778472 2.183861 5.527672 6.141837 2.802898 5.992627 6.314618 6.647271 7.213267 7.109019 7.370501 8.055326 8.526099 3.345665 7.733005 8.905330 2.552093 3.089560 1.778019 0.000000 5.413439 5.382568 6.456643 6.485960 4.241171 2.807983 5.169540 2.182832 5.241637 1.110087 7.546416 7.778268 2.182817 8.243809 8.187113 8.238703 8.787395 9.434047 9.375637 9.585366 10.062131 4.544030 9.952975 10.429711 2.600245 3.090834 3.097298 2.545232 0.000000 6.064120 4.445673 6.484337 6.126987 4.175747 2.794685 5.418462 2.174084 4.717456 1.108778 7.714452 7.238646 2.181293 8.283521 8.581883 7.429067 8.371599 9.583379 9.834051 8.695864 9.513605 5.571911 10.295034 9.667592 3.139911 2.520910 2.524343 3.093781 1.775817 0.000000 7.537414 6.486304 8.252521 8.011197 6.065156 4.776002 7.130920 3.535885 6.695143 2.203655 9.262950 9.214964 1.105552 9.661046 10.093504 9.351726 10.420033 10.812922 11.188520 10.659848 11.604916 6.700090 11.528845 11.723299 4.954160 4.886107 3.822679 3.821618 2.530243 2.529463 0.000000 6.463457 6.108419 7.276977 7.198847 5.323115 4.289275 6.177790 2.842413 6.059473 2.199716 8.092905 8.494516 1.106548 8.407678 8.882524 8.750488 9.675678 9.446872 9.857571 10.119983 10.925200 5.582074 10.125736 11.134896 4.491223 4.780131 3.178114 2.620344 2.551314 3.108967 1.787298 0.000000 7.017983 5.294351 7.299733 6.873566 5.268062 4.276788 6.386259 2.833614 5.607372 2.195692 8.249541 7.998712 1.106011 8.446801 9.248139 7.987177 9.295321 9.597272 10.296032 9.275666 10.417163 6.448687 10.463977 10.418609 4.821306 4.426362 2.618920 3.158213 3.107475 2.543753 1.786996 1.785728 0.000000 4.531147 4.432578 2.715804 2.582645 4.259454 5.648667 3.765695 5.953900 3.666902 7.488775 2.178770 2.838793 8.139349 1.093655 3.447225 3.423575 3.441568 2.181877 3.921871 4.371407 4.376980 5.620049 3.447106 4.783286 6.321359 6.187648 5.541459 5.745471 8.026765 7.869884 9.230445 8.040621 7.883531 0.000000 2.537210 6.170053 2.674936 4.046117 4.427251 5.632453 3.066481 6.623352 4.932639 7.963812 2.175077 4.666223 9.066166 3.444751 1.092844 6.058914 4.300002 3.921017 2.183963 6.940787 5.484768 3.813159 3.448504 6.708994 5.545142 6.300171 6.933553 6.323796 7.921426 8.413016 10.012970 8.895828 9.336395 4.343534 0.000000 6.127707 2.414547 4.066769 2.660699 4.288647 5.281381 4.795127 5.660388 2.840028 6.889243 4.769329 2.176313 7.625533 4.499891 6.116339 1.091863 3.445322 5.696879 7.040093 2.184505 3.921654 7.108741 6.869303 3.450643 6.267529 5.146654 4.899192 6.108974 7.682878 6.753735 8.560955 8.010480 7.118184 3.629768 6.591423 0.000000 4.501625 4.803454 2.580634 2.724998 4.504732 5.918848 3.816864 7.022035 3.984963 8.407668 2.720195 2.182427 9.566042 3.361786 3.183710 3.450782 1.093275 4.232552 4.105268 3.918144 2.177035 5.957976 4.558662 3.444076 6.306125 6.098579 6.909124 7.164166 8.702123 8.491431 10.526875 9.719628 9.527866 3.662781 3.364772 4.347266 0.000000 5.990531 6.937777 4.654213 4.948879 6.499844 7.876777 5.692806 8.112049 6.121799 9.641093 3.432676 4.974963 10.167406 2.169390 3.923744 5.538531 5.025705 1.095520 3.438482 6.085781 5.613691 7.022852 2.180171 6.122182 8.395284 8.540032 7.784697 7.679243 10.089893 10.156427 11.271201 9.877443 9.946911 2.505297 5.016475 5.895201 5.016843 0.000000 4.658073 8.162209 4.633515 5.853834 6.608287 7.859625 5.252740 8.606224 6.956889 10.004388 3.432607 6.215326 10.910953 3.923795 2.169680 7.474416 5.667495 3.438385 1.095571 8.148184 6.537871 5.665014 2.180679 7.743051 7.819919 8.619730 8.822871 8.108073 9.994514 10.575707 11.907710 10.569785 11.122802 5.017420 2.509437 8.073840 4.823225 4.347480 0.000000 8.144978 4.709068 5.874329 4.616261 6.571250 7.618495 6.881952 8.129059 5.137976 9.301554 6.300634 3.432633 10.052001 5.878086 7.479790 2.166495 3.920616 6.762276 8.193537 1.095657 3.436162 9.303721 7.880797 2.180150 8.543164 7.355428 7.373349 8.606296 10.085088 9.050306 10.941523 10.487138 9.489524 5.121556 7.998316 2.506973 5.013724 6.778940 9.166022 0.000000 6.997179 6.279606 4.955761 4.649319 6.711692 8.072628 6.234613 9.126134 5.847734 10.474142 4.921753 3.434916 11.589437 5.043170 5.341776 3.925697 2.168286 5.564340 5.850541 3.436697 1.095748 8.450161 5.954970 2.180377 8.570966 8.052734 8.833566 9.378466 10.880068 10.412250 12.536891 11.838133 11.404834 5.129324 5.634113 5.017350 2.497007 6.009102 6.472078 4.346636 0.000000 2.127491 5.690829 4.244228 5.149419 3.267706 3.097188 2.913108 3.879314 4.713556 4.606090 4.978425 6.459356 5.773381 6.114889 4.984265 7.540694 6.911206 7.068082 6.113352 8.824118 8.300361 1.103381 7.073305 9.170788 2.265566 3.953269 4.795198 3.568182 4.102842 5.207969 6.469327 5.600685 6.455357 6.450086 4.406169 7.501195 6.352239 7.999918 6.452327 9.681943 8.817707 0.000000 2.053306 6.555808 4.323670 5.492765 4.117949 4.377793 3.292086 4.860765 5.426953 5.786788 4.519332 6.777099 6.681886 5.534625 4.242946 7.938974 7.114695 6.188630 5.061202 9.199500 8.504148 1.099899 5.987078 9.459663 3.817728 5.379780 5.628048 4.196201 5.389610 6.562830 7.474223 6.250508 7.289852 6.066152 3.805527 7.971254 6.461897 7.106133 5.287511 10.101984 8.950404 1.804316 0.000000 2.133568 5.235788 3.891038 4.683775 2.936489 2.963824 2.648074 3.124349 4.262174 4.148963 4.426585 6.096106 4.987830 5.236957 4.719227 7.039510 6.775338 6.151846 5.708191 8.399726 8.181789 1.104095 6.362168 8.912595 2.661944 4.057582 3.871064 2.394034 3.951288 4.980708 5.865039 4.605831 5.517583 5.445749 4.531960 6.853107 6.376203 6.942557 6.234331 9.183201 8.824945 1.811785 1.808973 0.000000 6.047333 8.474373 5.369472 6.199889 7.427265 8.783302 6.264118 9.233864 7.424350 10.729570 3.922434 6.340422 11.398538 3.445479 3.445973 7.275308 5.963254 2.181555 2.182280 7.802363 6.594485 7.047309 1.095273 7.497756 9.013478 9.546837 9.182726 8.686298 10.940915 11.327495 12.470036 11.009774 11.396423 4.352317 4.354633 7.806519 5.499513 2.515017 2.515820 8.663621 6.639169 8.008076 6.792590 7.272430 0.000000 8.502442 6.258738 6.220182 5.360420 7.533121 8.773128 7.451375 9.591995 6.297689 10.862439 6.370147 3.927511 11.810539 6.103314 7.187371 3.448635 3.446076 6.712596 7.719218 2.183132 2.182298 9.863459 7.505159 1.095308 9.507514 8.577389 9.036245 9.984398 11.478821 10.661096 12.730155 12.179154 11.405568 5.735778 7.635273 4.356595 4.348673 6.832345 8.514155 2.516789 2.516653 10.237356 10.518156 10.004178 8.166218 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22N2O2</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="-1.024082"
                                 y3="2.234089"
                                 z3="-1.141927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.240644"
                                 y3="-2.478057"
                                 z3="0.108663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.491256"
                                 y3="0.570888"
                                 z3="-0.484935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.466558"
                                 y3="-0.793259"
                                 z3="-0.05371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.708301"
                                 y3="-0.158213"
                                 z3="-0.59781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.181977"
                                 y3="-0.356518"
                                 z3="-0.857657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.852025"
                                 y3="0.916826"
                                 z3="-0.778317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.043742"
                                 y3="-0.351929"
                                 z3="0.434846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.893567"
                                 y3="-1.282869"
                                 z3="-0.130581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.527901"
                                 y3="-0.682041"
                                 z3="0.160863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.433451"
                                 y3="1.483913"
                                 z3="0.125859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.645632"
                                 y3="-1.601484"
                                 z3="-0.156531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.384771"
                                 y3="-0.689188"
                                 z3="1.444985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.977707"
                                 y3="1.211365"
                                 z3="1.405004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.821682"
                                 y3="2.644724"
                                 z3="-0.586621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.694009"
                                 y3="-2.82445"
                                 z3="0.562536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.744243"
                                 y3="-1.201573"
                                 z3="-0.959355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.908759"
                                 y3="2.109423"
                                 z3="1.968907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.73936"
                                 y3="3.543494"
                                 z3="-0.002114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.842617"
                                 y3="-3.638021"
                                 z3="0.46705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.89118"
                                 y3="-2.019982"
                                 z3="-1.029308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.37237"
                                 y3="2.821137"
                                 z3="-1.03372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.290598"
                                 y3="3.28007"
                                 z3="1.273765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.949003"
                                 y3="-3.241387"
                                 z3="-0.319606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.573433"
                                 y3="0.38798"
                                 z3="-1.574389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.300647"
                                 y3="-1.349234"
                                 z3="-1.335715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.622235"
                                 y3="-1.095037"
                                 z3="1.138639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.968744"
                                 y3="0.636911"
                                 z3="0.934584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.944081"
                                 y3="0.052226"
                                 z3="-0.560205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.590523"
                                 y3="-1.673067"
                                 z3="-0.332426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.440504"
                                 y3="-0.933649"
                                 z3="1.226102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.362778"
                                 y3="0.297957"
                                 z3="1.944494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.006719"
                                 y3="-1.437837"
                                 z3="2.165999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.677837"
                                 y3="0.308093"
                                 z3="1.94376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.401829"
                                 y3="2.836522"
                                 z3="-1.577199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.832727"
                                 y3="-3.13342"
                                 z3="1.158268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.698294"
                                 y3="-0.26804"
                                 z3="-1.526501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.332258"
                                 y3="1.893895"
                                 z3="2.956003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.033875"
                                 y3="4.44387"
                                 z3="-0.55244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.871526"
                                 y3="-4.585377"
                                 z3="1.016728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.738259"
                                 y3="-1.702914"
                                 z3="-1.647846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.982168"
                                 y3="2.548812"
                                 z3="-1.912034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.206086"
                                 y3="3.908227"
                                 z3="-1.014682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.870409"
                                 y3="2.493047"
                                 z3="-0.10456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.012623"
                                 y3="3.974163"
                                 z3="1.717093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.840682"
                                 y3="-3.874581"
                                 z3="-0.380204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3038168 0.1665451 0.1208868</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= 17766 NPrTT= 90670 LenC2= 15241 LenP2D= 47274.</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= 284 RedAO= T EigKep= 8.11D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.35461657205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.43139119372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.923225378324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.42900387955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.997612685830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.84419747057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.415193591020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.85998851766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015791047088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87445144465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014462926995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87597970107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001528256420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87611449439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134793313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87615681157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042317185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87615988688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003075307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646114549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301258607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646722759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006082105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646467841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002549184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646798527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003306868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646807918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646808373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646808406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646808412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.87646808416</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">-1033.87646808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.028649943294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.411864934239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.346503990406e+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=      264490 IEndB=      264490 NGot=   402653184 MDV=   402486275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486275 LenY=   402405178</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652436 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= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.37D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.60D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.79D-01 5.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.07D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.16D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.96D-12 1.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.36D-15 3.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 244.11 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">295.736 7.973 267.842 9.309 -19.915 168.742</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">485.582 55.869 522.546 12.959 -81.649 328.196</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">PT8773.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T01:22:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.82040 -18.72480 -14.08280 -14.07014 -10.01179 -9.99142 -9.96920 -9.96025 -9.95073 -9.91464 -9.91440 -9.91407 -9.91377 -9.91192 -9.91105 -9.90393 -9.90360 -9.90193 -9.90166 -9.89966 -9.89867 -9.88836 -9.88788 -9.87861 -1.00992 -0.97147 -0.91925 -0.81380 -0.78820 -0.75633 -0.74654 -0.71504 -0.68642 -0.68209 -0.67863 -0.67283 -0.65339 -0.64081 -0.58556 -0.56770 -0.56691 -0.55450 -0.54695 -0.52316 -0.51569 -0.51279 -0.49678 -0.47460 -0.46457 -0.44681 -0.43857 -0.43437 -0.41988 -0.41085 -0.40498 -0.40368 -0.39345 -0.39266 -0.38385 -0.38253 -0.37789 -0.37334 -0.36837 -0.35920 -0.35104 -0.34458 -0.33401 -0.32791 -0.32320 -0.31970 -0.31537 -0.31295 -0.30823 -0.30117 -0.29901 -0.29351 -0.28415 -0.28334 -0.27452 -0.25305 -0.23394 -0.22662 -0.22062 -0.20030 -0.19485 -0.17649</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.05464 -0.04611 -0.04395 -0.03090 -0.01519 0.01315 0.04024 0.06086 0.06790 0.08397 0.08823 0.09726 0.10186 0.10514 0.10835 0.11088 0.12483 0.12864 0.12939 0.13288 0.13649 0.13923 0.14279 0.14444 0.14738 0.15510 0.15537 0.16259 0.16713 0.17062 0.17499 0.17782 0.17922 0.18405 0.19154 0.19681 0.20084 0.20672 0.21363 0.21712 0.21921 0.22279 0.23177 0.23564 0.24167 0.24534 0.25652 0.26329 0.26700 0.26861 0.27313 0.27744 0.27803 0.27939 0.28835 0.29503 0.30094 0.30787 0.31060 0.31079 0.32477 0.33117 0.33478 0.33607 0.33996 0.34819 0.35218 0.35490 0.36009 0.36417 0.36854 0.37091 0.37204 0.37935 0.38266 0.38938 0.39357 0.39511 0.40211 0.41359 0.41645 0.42236 0.42357 0.42869 0.43166 0.43834 0.44317 0.44760 0.44976 0.45933 0.46224 0.47071 0.47681 0.47920 0.49345 0.50308 0.51360 0.53351 0.53613 0.54972 0.56090 0.57248 0.59557 0.60691 0.60758 0.61422 0.62716 0.63265 0.63626 0.64433 0.64622 0.65427 0.66954 0.67283 0.68002 0.70056 0.71387 0.73896 0.74374 0.77309 0.79632 0.80933 0.83286 0.84080 0.85802 0.87176 0.88120 0.89160 0.90603 0.91705 0.91952 0.93063 0.93557 0.94187 0.95688 0.96837 0.97796 0.98077 0.98911 1.00442 1.01543 1.02950 1.03224 1.04430 1.04719 1.06397 1.07674 1.08221 1.09058 1.10539 1.10994 1.12197 1.13610 1.15350 1.16370 1.16803 1.17667 1.20013 1.20859 1.21294 1.23729 1.26086 1.27602 1.28836 1.33081 1.34443 1.40046 1.45764 1.48924 1.50994 1.55091 1.56968 1.72150 1.79773 22.28410 22.32738 22.38636 22.50297 22.52920 22.53608 22.55498 22.55800 22.56542 22.57737 22.62335 22.62869 22.64076 22.66883 22.67094 22.68281 22.68954 22.74963 22.76735 22.77826 31.52933 31.54883 41.52684 41.59639</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.259784 -0.255237 -0.238840 -0.275815 0.086163 -0.473289 0.177481 -0.359619 0.049817 -0.345894 0.423652 0.442725 -0.696787 -0.356430 -0.372434 -0.375169 -0.357591 -0.206019 -0.214285 -0.218734 -0.210411 -0.503309 -0.250123 -0.254837 0.200556 0.236242 0.239836 0.177676 0.187166 0.205994 0.216061 0.206201 0.217591 0.269189 0.265030 0.288188 0.259294 0.229974 0.227698 0.225928 0.224835 0.231222 0.242369 0.235979 0.230537 0.227204</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N 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="24">-0.259784 -0.255237 -0.238840 -0.275815 0.086163 -0.036491 0.177481 0.057893 0.049817 0.047267 0.423652 0.442725 -0.056934 -0.087241 -0.107404 -0.086981 -0.098298 0.023956 0.013413 0.007194 0.014424 0.206262 -0.019586 -0.027633</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">-7.06240962e-02 1.91011044e+00 -7.43735182e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95735664e+02 7.97285597e+00 2.67841916e+02 9.30859220e+00 -1.99152194e+01 1.68742055e+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">-6.1830 -3.8472 -0.0003 0.0004 0.0005 3.9902 26.4345 34.6041 37.2270</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">25.7506 34.4984 37.1784 44.3292 53.8433 60.4555 67.9769 72.2489 97.3697 111.9859 124.2155 138.9318 177.1294 205.1232 212.5024 222.0216 226.9351 249.7046 266.5052 273.8915 289.9538 298.1631 342.7096 361.6098 406.7135 410.0014 424.5400 443.1757 495.2733 501.2171 522.6374 553.0738 609.1402 612.3036 628.6454 643.2907 662.5638 689.0010 694.3613 705.9303 725.5172 731.1549 758.5398 762.8047 791.9957 812.1974 836.6952 842.1432 853.0577 897.4518 906.7131 914.7856 919.2857 955.5727 968.1391 973.8403 986.0254 987.9737 988.4582 992.6716 1007.8256 1021.2264 1025.6109 1042.1788 1072.2654 1074.8524 1079.4310 1091.9386 1107.8813 1110.8654 1119.4764 1135.0379 1171.6522 1172.5312 1172.5957 1184.9987 1190.1048 1198.5991 1229.0823 1256.0139 1284.9857 1291.7123 1296.9940 1299.9990 1318.6722 1327.0018 1333.1192 1351.2734 1360.8699 1383.0230 1386.5146 1389.1577 1439.7707 1444.4449 1448.7287 1453.5807 1460.8474 1467.9644 1474.6384 1476.7696 1478.9999 1480.1566 1484.0412 1487.1669 1590.0890 1593.6771 1604.5925 1606.4078 1617.4584 1634.3510 2959.6233 2964.7347 2973.2361 2987.7438 2991.9850 3008.5435 3032.1222 3058.0526 3069.6371 3073.8478 3095.3886 3128.9426 3131.0864 3131.5936 3140.3086 3141.5679 3159.1867 3159.4051 3171.1511 3173.3541 3181.3800 3192.0079</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">3.8927 4.0317 3.7255 4.7067 3.8267 3.9336 1.5697 5.3928 4.3711 3.3540 2.7748 3.7909 1.2179 4.0855 4.3166 2.2821 1.4444 3.4438 4.3142 4.6222 3.7894 4.3412 6.6655 6.2229 2.9046 2.9063 3.3877 6.3642 4.1379 3.4419 5.4292 8.1078 6.7889 6.4068 7.8648 7.1732 6.1516 2.6093 2.2213 1.8710 3.4961 1.3747 1.6139 1.6197 2.1834 3.1570 1.2768 1.3005 4.3954 1.7698 1.4165 1.4461 1.4761 4.8561 1.3908 1.3811 3.7939 2.0463 2.6924 1.3399 4.1221 2.6619 2.4313 2.1800 2.5440 2.0712 1.9276 2.1942 2.1856 1.2683 2.2823 2.1035 1.6567 1.0713 1.1322 1.1430 1.1310 2.6715 1.8234 1.3026 1.1942 2.1070 1.4982 2.7016 1.5058 1.4788 1.5685 1.5917 3.1914 8.5861 9.6330 1.2147 1.6207 2.1001 1.9926 1.0945 1.0656 1.0659 1.0675 1.0442 2.3191 1.0701 2.3116 1.0829 6.4483 6.6511 7.2510 6.1451 7.7135 10.6111 1.0616 1.0630 1.0365 1.0520 1.0404 1.0950 1.0982 1.1006 1.1002 1.0999 1.1053 1.0850 1.0854 1.1030 1.0902 1.0899 1.0952 1.0950 1.0968 1.0968 1.0976 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0015 0.0028 0.0030 0.0054 0.0065 0.0085 0.0043 0.0166 0.0244 0.0248 0.0252 0.0431 0.0225 0.1013 0.1148 0.0663 0.0438 0.1265 0.1805 0.2043 0.1877 0.2274 0.4612 0.4794 0.2831 0.2878 0.3597 0.7365 0.5980 0.5094 0.8737 1.4612 1.4842 1.4152 1.8313 1.7490 1.5911 0.7298 0.6310 0.5493 1.0843 0.4330 0.5471 0.5553 0.8069 1.2270 0.5266 0.5434 1.8845 0.8398 0.6862 0.7130 0.7349 2.6125 0.7680 0.7717 2.1732 1.1768 1.5499 0.7779 2.4668 1.6356 1.5068 1.3951 1.7233 1.4099 1.3233 1.5415 1.5805 0.9222 1.6852 1.5967 1.3400 0.8677 0.9172 0.9457 0.9438 2.2613 1.6229 1.2107 1.1618 2.0713 1.4849 2.6900 1.5427 1.5343 1.6424 1.7123 3.4822 9.6762 10.9109 1.3811 1.9794 2.5816 2.4640 1.3625 1.3398 1.3533 1.3677 1.3417 2.9888 1.3813 2.9995 1.4111 9.6059 9.9527 10.9997 9.3430 11.8896 16.6994 5.4788 5.5051 5.3983 5.5327 5.4876 5.8394 5.9486 6.0642 6.1079 6.1230 6.2396 6.2588 6.2693 6.3735 6.3346 6.3376 6.4404 6.4397 6.4986 6.5077 6.5452 6.5776</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.5453 0.7335 4.8715 0.3649 0.5861 1.1516 0.3733 0.2208 0.3702 0.5680 1.0123 3.0885 1.3141 3.4461 0.5750 0.5500 0.1347 4.7315 1.3146 1.7156 9.3850 1.7950 8.1762 1.4398 0.9201 2.1006 2.8151 15.2602 2.4021 17.1621 10.0400 10.1490 0.6286 1.3739 7.5183 21.2372 0.3413 16.6818 20.2601 49.2205 3.1403 14.7435 61.9141 53.3876 31.8597 5.1612 0.4194 0.6690 3.3447 6.8670 5.1096 6.3028 21.2084 56.3521 0.7025 0.1339 0.1843 0.1275 0.4063 0.7016 3.5494 17.2518 1.0322 33.1779 0.1339 15.6275 8.9340 52.0193 6.7294 0.6884 9.5135 24.8381 13.6632 1.1032 2.0830 0.7739 2.5208 6.7281 22.5690 1.9427 8.7325 96.1315 35.0903 95.7120 75.9058 56.0307 19.4375 2.7274 295.0901 1.4748 6.7386 11.5558 25.0991 14.0778 28.0901 21.8381 5.1701 2.3381 10.1728 8.5307 100.6180 17.9848 123.3133 23.2273 3.6306 7.9758 335.3147 38.1215 234.8712 30.9441 8.7526 47.8714 41.0905 26.5426 74.9980 9.9806 3.0208 22.1267 81.0302 68.1969 31.1275 0.3838 0.1390 15.1902 18.1792 14.3639 40.1453 28.6910 9.2043 6.8981 3.4116 1.8395</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 7 7 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</array>
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                             dictRef="cc:molmass">322.16813</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">982481.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="132">37.05 49.64 53.49 63.78 77.47 86.98 97.80 103.95 140.09 161.12 178.72 199.89 254.85 295.13 305.74 319.44 326.51 359.27 383.44 394.07 417.18 428.99 493.08 520.28 585.17 589.90 610.82 637.63 712.59 721.14 751.96 795.75 876.42 880.97 904.48 925.55 953.28 991.32 999.03 1015.67 1043.86 1051.97 1091.37 1097.50 1139.50 1168.57 1203.82 1211.65 1227.36 1291.23 1304.56 1316.17 1322.65 1374.85 1392.93 1401.14 1418.67 1421.47 1422.17 1428.23 1450.03 1469.32 1475.62 1499.46 1542.75 1546.47 1553.06 1571.05 1593.99 1598.29 1610.67 1633.06 1685.74 1687.01 1687.10 1704.95 1712.29 1724.51 1768.37 1807.12 1848.81 1858.48 1866.08 1870.41 1897.27 1909.26 1918.06 1944.18 1957.99 1989.86 1994.88 1998.69 2071.51 2078.23 2084.39 2091.38 2101.83 2112.07 2121.67 2124.74 2127.95 2129.61 2135.20 2139.70 2287.78 2292.94 2308.65 2311.26 2327.16 2351.46 4258.23 4265.59 4277.82 4298.69 4304.79 4328.62 4362.54 4399.85 4416.52 4422.58 4453.57 4501.84 4504.93 4505.66 4518.20 4520.01 4545.36 4545.67 4562.57 4565.74 4577.29 4592.58</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.398166</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.319827</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1033.502261</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1033.479246</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1033.478302</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1033.556641</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">164.877</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.205</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.218</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">247.483</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">86.454</scalar>
                     </list>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.552</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.404</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.056</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.671</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.442</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.211</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.091</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.506</scalar>
                        </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">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.234</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.022</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.817</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.429</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8620</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4897 4.2628 -5.0923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5366 -3.2338 -4.3028 -8.4897 4.2628 -5.0923</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.8592 52.5694 4.2351 26.1908 22.4017 -16.8905 2.4391 9.9973 1.7525 9.0082</array>
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                  </list>
               </property>
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
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                        y3="-2.435021"
                        z3="1.645138"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.84239"
                        y3="-3.728604"
                        z3="-0.862728"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.076899"
                        y3="2.888375"
                        z3="-0.423061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.584654"
                        y3="0.144323"
                        z3="1.836275"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.20413"
                        y3="1.791083"
                        z3="1.29528"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.711302"
                        y3="1.165172"
                        z3="-1.079899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.167166"
                        y3="-0.475962"
                        z3="-0.569781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.98855"
                        y3="0.504966"
                        z3="0.912969"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.52777"
                        y3="2.135116"
                        z3="0.380224"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.528308"
                        y3="1.307135"
                        z3="-0.927628"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.593809"
                        y3="-0.109549"
                        z3="-1.488122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.129355"
                        y3="1.53174"
                        z3="-2.016589"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.406371"
                        y3="-0.782461"
                        z3="-1.93073"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.189495"
                        y3="-2.672979"
                        z3="1.973779"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.867402"
                        y3="2.798799"
                        z3="-1.687199"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.700141"
                        y3="0.264356"
                        z3="1.332137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.869101"
                        y3="-2.642757"
                        z3="-2.753063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.627552"
                        y3="-4.554651"
                        z3="1.143974"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.010563"
                        y3="4.081301"
                        z3="-1.903909"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.841852"
                        y3="1.52668"
                        z3="1.098346"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.129218"
                        y3="-1.974103"
                        z3="2.497818"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.516307"
                        y3="-3.520689"
                        z3="1.799271"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.137313"
                        y3="-2.222507"
                        z3="0.703161"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.480505"
                        y3="-4.542712"
                        z3="-1.222813"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.014001"
                        y3="3.447275"
                        z3="-0.518819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,22,10,8,24,23,20,21,18,19,16,17,14,15,6,12,11,5,9,7,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:46OO1NNC3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s6;s2s4s5;s8;s3;s4;s10;s11;s11;s12;s12;s14;s15;s16;s17;s1;s18s19;s20s21;s6;s6;s8;s8;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
