<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000112315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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="2.7782"
                        y3="1.22083"
                        z3="-0.01076"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.77864"
                        y3="-1.21182"
                        z3="0.03425"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.51171"
                        y3="-1.07167"
                        z3="0.02524"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.51241"
                        y3="1.08073"
                        z3="-0.00149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.04864"
                        y3="0.63885"
                        z3="-0.00348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.04911"
                        y3="-0.62999"
                        z3="0.0270"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.29473"
                        y3="1.28015"
                        z3="-0.01523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.29515"
                        y3="-1.27142"
                        z3="0.03865"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.89858"
                        y3="-0.78081"
                        z3="0.0188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89924"
                        y3="0.78969"
                        z3="0.00489"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.27828"
                        y3="-0.98429"
                        z3="0.01858"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.27896"
                        y3="0.99291"
                        z3="0.00507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.40136"
                        y3="0.42994"
                        z3="-0.00359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.40187"
                        y3="-0.42134"
                        z3="0.02707"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.02818"
                        y3="-1.60682"
                        z3="0.03004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.02893"
                        y3="1.61558"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.89137"
                        y3="0.09973"
                        z3="0.0079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.89189"
                        y3="-0.09055"
                        z3="0.01574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.41586"
                        y3="2.76215"
                        z3="-0.03826"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.41611"
                        y3="-2.75343"
                        z3="0.06152"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.48791"
                        y3="0.46573"
                        z3="0.00419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.48844"
                        y3="-0.45653"
                        z3="0.01946"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.52546"
                        y3="-1.80804"
                        z3="0.02956"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.52623"
                        y3="1.81652"
                        z3="-0.00591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.4005"
                        y3="0.86493"
                        z3="-0.01177"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.40097"
                        y3="-0.85644"
                        z3="0.03516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.91638"
                        y3="-2.68814"
                        z3="0.0470"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.91724"
                        y3="2.69692"
                        z3="-0.02313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.95588"
                        y3="3.13586"
                        z3="0.84421"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.9620"
                        y3="3.10815"
                        z3="-0.92818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.43235"
                        y3="3.25705"
                        z3="-0.04934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.95639"
                        y3="-3.1271"
                        z3="-0.82081"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.43255"
                        y3="-3.24824"
                        z3="0.07221"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.96192"
                        y3="-3.0996"
                        z3="0.95159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.28133"
                        y3="1.54722"
                        z3="-0.01196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.28186"
                        y3="-1.53804"
                        z3="0.03561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.14111"
                        y3="-1.61261"
                        z3="-0.86052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.14437"
                        y3="-1.58416"
                        z3="0.91064"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.32249"
                        y3="-2.88729"
                        z3="0.04728"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.32339"
                        y3="2.89581"
                        z3="-0.02219"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.14437"
                        y3="1.5936"
                        z3="-0.88778"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.14261"
                        y3="1.61997"
                        z3="0.88341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 N 2 O 2"/>
               <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/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;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-7092.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=000112315.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">000112315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 17 6 18 9 17 10 18 7 9 8 10 13 19 14 20 15 16 13 15 23 14 16 24 25 26 27 28 21 22 29 30 31 32 33 34 22 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3974 1.4296 1.3974 1.4297 1.4171 1.3256 1.4171 1.3256 1.4015 1.4277 1.4015 1.4277 1.3956 1.4871 1.3956 1.4871 1.3994 1.3994 1.4198 1.3966 1.4947 1.4197 1.3966 1.4947 1.0898 1.0898 1.0872 1.0872 1.4504 1.4504 1.1 1.1 1.1011 1.1 1.1011 1.1 1.3432 1.1012 1.1012 1.0998 1.0998 1.0983 1.0983 1.0998 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 6 9 10 1 1 7 2 2 8 5 5 13 6 6 14 3 3 5 4 4 6 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 1 1 3 2 2 4 7 7 7 29 29 30 8 8 8 32 32 33 17 17 22 18 18 21 11 11 11 37 37 38 12 12 12 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">17 18 17 18 7 9 9 8 10 10 13 19 19 14 20 20 5 15 15 6 16 16 15 23 23 16 24 24 11 25 25 12 26 26 11 27 27 12 28 28 3 21 21 4 22 22 29 30 31 30 31 31 32 33 34 33 34 34 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">103.7277 103.7272 106.0551 106.0568 128.1498 108.5806 123.2696 128.1507 108.5821 123.2672 115.2265 121.9084 122.8651 115.2276 121.9075 122.8649 107.8803 131.9748 120.1449 107.8798 131.9733 120.1469 121.4497 118.4734 120.0769 121.4493 118.4737 120.077 122.5636 118.9331 118.5033 122.5639 118.9329 118.5031 117.3456 120.2757 122.3787 117.3451 120.276 122.379 113.7563 113.7248 132.5189 113.754 113.7182 132.5278 111.4769 111.4962 112.0449 107.3629 107.09 107.096 111.4778 112.0448 111.4955 107.0902 107.3631 107.0957 122.0114 115.4298 122.5589 122.0116 115.4293 122.5591 111.298 111.3012 112.7975 107.2886 106.9257 106.9246 112.7975 111.2981 111.3011 106.925 106.9253 107.2886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 17 5 5 18 18 6 6 17 17 9 9 18 18 10 10 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 19 19 5 5 5 13 13 13 6 6 20 20 6 6 6 14 14 14 3 3 5 5 4 4 6 6 15 15 23 23 13 13 23 23 13 13 13 15 15 15 16 16 24 24 14 14 24 24 14 14 14 16 16 16 1 1 3 3 2 2 4 4 17 17 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">5 5 17 17 6 6 18 18 9 9 17 17 10 10 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 23 23 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">7 9 3 21 8 10 4 22 5 15 1 21 6 16 2 22 13 19 13 19 3 15 3 15 14 20 14 20 4 16 4 16 11 25 11 25 29 30 31 29 30 31 12 26 12 26 32 33 34 32 33 34 11 27 11 27 12 28 12 28 7 25 7 25 9 27 9 27 37 38 39 37 38 39 8 26 8 26 10 28 10 28 40 41 42 40 41 42 22 35 22 35 21 36 21 36 18 36 18 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">179.9972 -0.0001 -0.0002 179.999 -179.9975 0.0 0.0002 -179.9991 -0.0004 -179.9986 0.0004 -179.9986 0.0004 179.9987 -0.0004 179.9988 -179.9978 0.0109 -0.0009 -179.9922 0.0003 179.9988 -179.9971 0.0013 179.9978 -0.0101 0.0007 179.9927 -0.0003 -179.9988 179.9974 -0.0011 0.0004 -179.9993 179.9916 -0.0081 119.7261 -120.2992 -0.276 -60.2645 59.7102 179.7334 -0.0005 179.9989 -179.9925 0.007 -119.7474 0.2554 120.2776 60.244 -179.7532 -59.7309 179.9969 -0.0018 -0.0011 -179.9998 -179.9967 0.0016 0.0014 179.9997 -0.0003 179.9994 179.998 -0.0024 0.0006 179.9993 -179.9976 0.001 -59.8508 59.7768 179.9634 120.1475 -120.2249 -0.0383 0.0009 -179.9985 179.9996 0.0001 -0.0013 -179.9996 -179.9999 0.0017 179.9624 -59.8526 59.7749 -0.0389 120.146 -120.2264 179.9786 -0.0209 -0.0224 179.9781 -179.9851 0.0143 0.0157 -179.9849 -179.9998 0.0008 -0.0003 -179.9997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 11826 LenP2D= 36828.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.05D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 231</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="120">0.00836 0.00836 0.00936 0.00936 0.01422 0.01422 0.01525 0.01525 0.01582 0.01582 0.01692 0.01692 0.01722 0.01722 0.01831 0.01831 0.01888 0.01888 0.01974 0.01974 0.02011 0.02011 0.02054 0.02054 0.02112 0.02112 0.02116 0.02116 0.02154 0.02154 0.02841 0.07184 0.07184 0.07234 0.07236 0.07283 0.07283 0.07338 0.07345 0.11901 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16495 0.21384 0.22000 0.22913 0.23470 0.23542 0.23550 0.23798 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25010 0.25159 0.28558 0.32939 0.33179 0.33503 0.33553 0.33564 0.33578 0.33650 0.33680 0.33682 0.33685 0.33703 0.33709 0.33709 0.33709 0.33767 0.33845 0.33870 0.34056 0.34841 0.34859 0.35136 0.35173 0.36103 0.36538 0.37920 0.38193 0.39565 0.39802 0.41094 0.41565 0.41882 0.41964 0.42317 0.42359 0.44799 0.44811 0.44949 0.45414 0.45881 0.46099 0.46406 0.47481 0.55170 0.57966 0.58504</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.24415869D-06.</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">0.00115814 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.66880 2.73181 2.66879 2.73184 2.67040 2.52286 2.67040 2.52285 2.65388 2.69523 2.65389 2.69523 2.67871 2.86488 2.67871 2.86488 2.66753 2.66753 2.70442 2.67159 2.87247 2.70442 2.67159 2.87247 2.07520 2.07520 2.06694 2.06694 2.72029 2.72028 2.08931 2.08924 2.08210 2.08931 2.08210 2.08924 2.59720 2.06945 2.06945 2.09062 2.09064 2.08454 2.08454 2.09065 2.09061 1.80842 1.80841 1.84322 1.84323 2.23334 1.88188 2.16796 2.23334 1.88189 2.16796 1.99244 2.14299 2.14776 1.99244 2.14299 2.14775 1.90890 2.27852 2.09576 1.90889 2.27852 2.09577 2.09382 2.08322 2.10614 2.09382 2.08322 2.10614 2.15888 2.05988 2.06442 2.15888 2.05988 2.06442 2.05750 2.10485 2.12084 2.05750 2.10485 2.12084 1.98237 2.02131 2.27951 1.98236 2.02130 2.27953 1.93800 1.93809 1.94136 1.87296 1.88528 1.88552 1.93801 1.94136 1.93809 1.88529 1.87296 1.88551 2.14326 2.04122 2.09871 2.14326 2.04122 2.09871 1.94229 1.94251 1.94491 1.86967 1.88055 1.88054 1.94491 1.94250 1.94231 1.88052 1.88057 1.86967 3.14119 -0.00014 0.00019 -3.14133 -3.14117 0.00013 -0.00019 3.14134 0.00007 -3.14121 -0.00017 3.14135 -0.00006 3.14121 0.00016 -3.14135 -3.14119 0.00046 0.00010 -3.14144 0.00005 3.14137 -3.14129 0.00003 3.14118 -0.00044 -0.00008 3.14148 -0.00005 -3.14136 3.14127 -0.00004 -0.00018 3.14132 3.14135 -0.00033 2.09515 -2.10558 -0.00503 -1.04638 1.03608 3.13662 0.00019 -3.14131 -3.14138 0.00031 -2.09558 0.00462 2.10515 1.04599 -3.13700 -1.03647 3.14118 -0.00014 -0.00008 -3.14139 -3.14118 0.00014 0.00006 3.14138 0.00014 -3.14135 3.14132 -0.00018 0.00000 3.14131 -3.14118 0.00014 -1.04197 1.04210 -3.14146 2.09920 -2.09991 -0.00028 -0.00017 3.14133 -3.14142 0.00008 0.00003 -3.14128 3.14128 -0.00004 3.14027 -1.04333 1.04075 -0.00097 2.09861 -2.10050 3.14114 -0.00042 -0.00037 3.14125 -3.14113 0.00043 0.00038 -3.14124 3.14159 0.00003 -0.00003 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="221">-0.00002 -0.00048 -0.00002 -0.00048 -0.00032 0.00006 -0.00032 0.00007 -0.00008 0.00016 -0.00008 0.00016 0.00000 -0.00006 0.00000 -0.00006 0.00009 0.00009 -0.00004 -0.00012 0.00002 -0.00004 -0.00012 0.00002 -0.00009 -0.00009 -0.00004 -0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00024 -0.00024 -0.00021 -0.00022 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00009 0.00009 -0.00003 -0.00007 0.00009 -0.00003 -0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00040 -0.00008 -0.00032 0.00040 -0.00008 -0.00032 0.00002 0.00002 0.00010 -0.00001 -0.00008 -0.00007 0.00002 0.00010 0.00002 -0.00007 -0.00001 -0.00007 -0.00015 0.00010 0.00005 -0.00015 0.00010 0.00005 0.00002 0.00002 0.00011 -0.00002 -0.00007 -0.00007 0.00011 0.00002 0.00002 -0.00007 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="221">0.00028 -0.00113 0.00028 -0.00115 -0.00056 0.00019 -0.00056 0.00019 -0.00021 0.00021 -0.00021 0.00021 -0.00010 -0.00018 -0.00009 -0.00019 0.00011 0.00011 -0.00032 -0.00027 0.00011 -0.00032 -0.00027 0.00011 -0.00033 -0.00033 -0.00026 -0.00026 0.00014 0.00014 -0.00030 -0.00030 -0.00013 -0.00030 -0.00013 -0.00030 0.00027 -0.00001 -0.00001 -0.00027 -0.00027 -0.00029 -0.00029 -0.00027 -0.00027 -0.00040 -0.00040 -0.00053 -0.00053 -0.00032 -0.00005 0.00037 -0.00032 -0.00005 0.00037 0.00001 0.00024 -0.00025 0.00000 0.00024 -0.00024 0.00015 0.00039 -0.00054 0.00015 0.00039 -0.00054 0.00040 -0.00008 -0.00032 0.00040 -0.00008 -0.00032 -0.00030 0.00013 0.00016 -0.00030 0.00013 0.00016 0.00007 -0.00023 0.00016 0.00007 -0.00023 0.00016 0.00083 0.00030 -0.00113 0.00083 0.00031 -0.00114 0.00005 0.00006 0.00070 0.00007 -0.00047 -0.00047 0.00005 0.00070 0.00006 -0.00047 0.00007 -0.00047 -0.00070 0.00090 -0.00020 -0.00070 0.00090 -0.00020 0.00011 0.00010 0.00078 -0.00010 -0.00047 -0.00048 0.00078 0.00010 0.00011 -0.00048 -0.00047 -0.00010 0.00007 0.00008 -0.00015 -0.00005 -0.00007 -0.00008 0.00014 0.00005 -0.00009 -0.00009 0.00015 0.00004 0.00009 0.00008 -0.00014 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00022 -0.00006 -0.00013 -0.00021 -0.00004 -0.00012 0.00000 0.00000 0.00001 0.00001 0.00020 0.00011 0.00004 0.00019 0.00010 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00017 0.00018 0.00017 0.00018 0.00019 0.00017 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00005 -0.00004 0.00007 0.00008 0.00006 0.00005 -0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">0.00018 -0.00102 0.00019 -0.00104 -0.00069 0.00021 -0.00069 0.00021 -0.00022 0.00031 -0.00022 0.00031 -0.00001 -0.00013 -0.00001 -0.00013 0.00015 0.00015 -0.00018 -0.00022 0.00007 -0.00018 -0.00022 0.00007 -0.00023 -0.00023 -0.00013 -0.00013 -0.00004 -0.00004 -0.00016 -0.00017 -0.00007 -0.00016 -0.00007 -0.00017 0.00020 -0.00001 -0.00001 -0.00014 -0.00014 -0.00016 -0.00016 -0.00014 -0.00014 -0.00081 -0.00081 -0.00071 -0.00071 -0.00048 0.00024 0.00024 -0.00048 0.00024 0.00024 -0.00002 0.00021 -0.00019 -0.00002 0.00021 -0.00019 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 0.00031 -0.00004 -0.00027 0.00031 -0.00004 -0.00027 -0.00017 0.00005 0.00012 -0.00017 0.00005 0.00012 -0.00002 -0.00009 0.00011 -0.00002 -0.00009 0.00011 0.00118 0.00001 -0.00119 0.00118 0.00002 -0.00120 0.00004 0.00005 0.00047 0.00009 -0.00034 -0.00034 0.00004 0.00047 0.00005 -0.00034 0.00009 -0.00034 -0.00067 0.00078 -0.00011 -0.00067 0.00078 -0.00011 0.00007 0.00006 0.00052 -0.00004 -0.00032 -0.00033 0.00052 0.00006 0.00007 -0.00033 -0.00032 -0.00004 0.00008 0.00009 -0.00016 -0.00005 -0.00007 -0.00008 0.00015 0.00005 -0.00010 -0.00009 0.00017 0.00003 0.00010 0.00009 -0.00016 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00021 -0.00004 -0.00012 -0.00020 -0.00004 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00019 0.00010 0.00002 0.00018 0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00015 0.00018 0.00016 0.00014 0.00017 0.00015 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00013 -0.00016 -0.00012 -0.00013 -0.00015 -0.00012 -0.00007 -0.00005 0.00007 0.00009 0.00007 0.00006 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">2.66898 2.73078 2.66897 2.73080 2.66971 2.52307 2.66971 2.52306 2.65367 2.69554 2.65367 2.69554 2.67870 2.86475 2.67870 2.86475 2.66768 2.66768 2.70423 2.67137 2.87254 2.70423 2.67137 2.87254 2.07497 2.07497 2.06681 2.06681 2.72024 2.72024 2.08915 2.08907 2.08203 2.08914 2.08204 2.08908 2.59740 2.06944 2.06944 2.09047 2.09049 2.08438 2.08438 2.09050 2.09047 1.80761 1.80760 1.84251 1.84252 2.23286 1.88212 2.16820 2.23286 1.88213 2.16819 1.99242 2.14320 2.14757 1.99242 2.14319 2.14757 1.90899 2.27877 2.09543 1.90899 2.27876 2.09543 2.09413 2.08318 2.10588 2.09412 2.08318 2.10588 2.15871 2.05993 2.06454 2.15871 2.05993 2.06454 2.05748 2.10476 2.12094 2.05748 2.10476 2.12095 1.98355 2.02132 2.27832 1.98354 2.02131 2.27833 1.93804 1.93814 1.94183 1.87305 1.88494 1.88519 1.93805 1.94183 1.93814 1.88495 1.87305 1.88518 2.14259 2.04200 2.09860 2.14259 2.04200 2.09860 1.94236 1.94257 1.94543 1.86962 1.88023 1.88021 1.94543 1.94256 1.94238 1.88019 1.88025 1.86962 3.14126 -0.00005 0.00003 -3.14138 -3.14125 0.00005 -0.00003 3.14138 -0.00003 -3.14130 0.00000 3.14138 0.00003 3.14129 0.00000 -3.14138 -3.14118 0.00048 0.00009 -3.14144 0.00005 3.14136 -3.14127 0.00004 3.14117 -0.00045 -0.00008 3.14148 -0.00005 -3.14136 3.14126 -0.00004 -0.00019 3.14130 3.14134 -0.00035 2.09494 -2.10562 -0.00515 -1.04658 1.03604 3.13651 0.00019 -3.14130 -3.14137 0.00032 -2.09539 0.00472 2.10517 1.04617 -3.13691 -1.03645 3.14117 -0.00014 -0.00008 -3.14139 -3.14117 0.00014 0.00007 3.14138 0.00016 -3.14134 3.14133 -0.00017 -0.00001 3.14129 -3.14118 0.00013 -1.04182 1.04228 -3.14130 2.09935 -2.09974 -0.00013 -0.00018 3.14131 -3.14142 0.00007 0.00004 -3.14127 3.14128 -0.00003 3.14014 -1.04348 1.04062 -0.00110 2.09847 -2.10062 3.14107 -0.00048 -0.00030 3.14133 -3.14106 0.00049 0.00032 -3.14132 -3.14159 0.00005 -0.00004 -3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000485 0.000092 0.003551 0.001159</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">-2.915524e-06</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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 17 6 18 9 17 10 18 7 9 8 10 13 19 14 20 15 16 13 15 23 14 16 24 25 26 27 28 21 22 29 30 31 32 33 34 22 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4123 1.4456 1.4123 1.4456 1.4131 1.335 1.4131 1.335 1.4044 1.4263 1.4044 1.4263 1.4175 1.516 1.4175 1.516 1.4116 1.4116 1.4311 1.4137 1.52 1.4311 1.4137 1.52 1.0981 1.0981 1.0938 1.0938 1.4395 1.4395 1.1056 1.1056 1.1018 1.1056 1.1018 1.1056 1.3744 1.0951 1.0951 1.1063 1.1063 1.1031 1.1031 1.1063 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 6 9 10 1 1 7 2 2 8 5 5 13 6 6 14 3 3 5 4 4 6 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 1 1 3 2 2 4 7 7 7 29 29 30 8 8 8 32 32 33 17 17 22 18 18 21 11 11 11 37 37 38 12 12 12 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">17 18 17 18 7 9 9 8 10 10 13 19 19 14 20 20 5 15 15 6 16 16 15 23 23 16 24 24 11 25 25 12 26 26 11 27 27 12 28 28 3 21 21 4 22 22 29 30 31 30 31 31 32 33 34 33 34 34 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">103.6147 103.6144 105.6086 105.6091 127.961 107.8238 124.2152 127.9611 107.8242 124.2147 114.1584 122.7842 123.0573 114.1587 122.7841 123.0572 109.3717 130.5498 120.0784 109.3715 130.5497 120.0788 119.9669 119.3599 120.6731 119.9668 119.36 120.6732 123.6949 118.0225 118.2826 123.695 118.0224 118.2826 117.8861 120.5989 121.5149 117.8861 120.5989 121.515 113.5812 115.8125 130.6063 113.5807 115.8117 130.6076 111.0395 111.0445 111.2318 107.3127 108.0189 108.0326 111.0397 111.2318 111.0444 108.0194 107.3127 108.032 122.7995 116.9534 120.2471 122.7997 116.9532 120.2471 111.2851 111.2978 111.4353 107.124 107.7477 107.747 111.4353 111.297 111.286 107.7458 107.7489 107.124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">17 17 5 5 18 18 6 6 17 17 9 9 18 18 10 10 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 19 19 5 5 5 13 13 13 6 6 20 20 6 6 6 14 14 14 3 3 5 5 4 4 6 6 15 15 23 23 13 13 23 23 13 13 13 15 15 15 16 16 24 24 14 14 24 24 14 14 14 16 16 16 1 1 3 3 2 2 4 4 17 17 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 5 17 17 6 6 18 18 9 9 17 17 10 10 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 23 23 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">7 9 3 21 8 10 4 22 5 15 1 21 6 16 2 22 13 19 13 19 3 15 3 15 14 20 14 20 4 16 4 16 11 25 11 25 29 30 31 29 30 31 12 26 12 26 32 33 34 32 33 34 11 27 11 27 12 28 12 28 7 25 7 25 9 27 9 27 37 38 39 37 38 39 8 26 8 26 10 28 10 28 40 41 42 40 41 42 22 35 22 35 21 36 21 36 18 36 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">179.9769 -0.0078 0.0111 -179.9851 -179.9761 0.0076 -0.0107 179.9854 0.004 -179.9783 -0.0095 179.986 -0.0037 179.9779 0.009 -179.9864 -179.9769 0.0263 0.0055 -179.9912 0.0028 179.9872 -179.9827 0.0018 179.9764 -0.025 -0.0048 179.9938 -0.0029 -179.9866 179.9816 -0.0022 -0.0105 179.9841 179.9862 -0.0192 120.0431 -120.6408 -0.2884 -59.9533 59.3628 179.7151 0.0108 -179.9837 -179.9879 0.0176 -120.0678 0.2646 120.616 59.9307 -179.7369 -59.3854 179.9762 -0.0078 -0.0045 -179.9885 -179.9762 0.0079 0.0037 179.9878 0.0083 -179.9863 179.9844 -0.0102 -0.0002 179.9836 -179.9761 0.0078 -59.7005 59.708 -179.9923 120.2755 -120.316 -0.0163 -0.0097 179.9847 -179.9899 0.0045 0.0019 -179.9821 179.9818 -0.0021 179.9243 -59.7782 59.6304 -0.0558 120.2417 -120.3497 179.974 -0.0243 -0.0215 179.9803 -179.9733 0.0248 0.0219 -179.98 -180.0 0.002 -0.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.778196"
                                 y3="1.220827"
                                 z3="-0.010755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.778637"
                                 y3="-1.211816"
                                 z3="0.034252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.511712"
                                 y3="-1.071666"
                                 z3="0.025243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.512409"
                                 y3="1.080726"
                                 z3="-0.001487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.048638"
                                 y3="0.638846"
                                 z3="-0.003476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.04911"
                                 y3="-0.629991"
                                 z3="0.027002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.294731"
                                 y3="1.280149"
                                 z3="-0.01523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.295149"
                                 y3="-1.271417"
                                 z3="0.038646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.898577"
                                 y3="-0.780808"
                                 z3="0.0188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.899243"
                                 y3="0.789688"
                                 z3="0.004887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.278278"
                                 y3="-0.984289"
                                 z3="0.018577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.278957"
                                 y3="0.992911"
                                 z3="0.005071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.401361"
                                 y3="0.429943"
                                 z3="-0.003587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.401872"
                                 y3="-0.421337"
                                 z3="0.027067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.028182"
                                 y3="-1.606816"
                                 z3="0.030042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.028931"
                                 y3="1.61558"
                                 z3="-0.006296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.891365"
                                 y3="0.099729"
                                 z3="0.007903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.89189"
                                 y3="-0.090546"
                                 z3="0.01574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.415857"
                                 y3="2.762147"
                                 z3="-0.038261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.416112"
                                 y3="-2.753433"
                                 z3="0.061521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.48791"
                                 y3="0.465725"
                                 z3="0.004189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.488441"
                                 y3="-0.456534"
                                 z3="0.019458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.525456"
                                 y3="-1.808044"
                                 z3="0.029563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.526229"
                                 y3="1.816524"
                                 z3="-0.005914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.400503"
                                 y3="0.864928"
                                 z3="-0.011767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.400966"
                                 y3="-0.85644"
                                 z3="0.035162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.916378"
                                 y3="-2.688143"
                                 z3="0.047002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.917244"
                                 y3="2.696919"
                                 z3="-0.023133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.95588"
                                 y3="3.135861"
                                 z3="0.844207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.962002"
                                 y3="3.108148"
                                 z3="-0.928182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.432347"
                                 y3="3.257054"
                                 z3="-0.049335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.956389"
                                 y3="-3.127101"
                                 z3="-0.820808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.432546"
                                 y3="-3.248236"
                                 z3="0.072213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.961921"
                                 y3="-3.099597"
                                 z3="0.951587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.281325"
                                 y3="1.547222"
                                 z3="-0.011955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.281859"
                                 y3="-1.538036"
                                 z3="0.035607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.141111"
                                 y3="-1.61261"
                                 z3="-0.860515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.144366"
                                 y3="-1.584163"
                                 z3="0.910635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.322494"
                                 y3="-2.887287"
                                 z3="0.047283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.323387"
                                 y3="2.895813"
                                 z3="-0.022187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.144366"
                                 y3="1.593598"
                                 z3="-0.887777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.142612"
                                 y3="1.61997"
                                 z3="0.883407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.066150 0.000000 2.308210 5.292213 0.000000 5.292468 2.308225 5.465830 0.000000 1.397418 7.073758 2.299743 6.575911 0.000000 7.073829 1.397381 6.575672 2.299742 8.196609 0.000000 2.517238 8.449356 3.643881 7.809699 1.401483 9.537179 0.000000 8.449415 2.517222 7.809428 3.643876 9.537150 1.401491 10.893069 0.000000 2.294051 6.691128 1.417051 6.675812 1.427737 7.949122 2.489568 9.206828 0.000000 6.691361 2.294044 6.675732 1.417058 7.949317 1.427739 9.207069 2.489548 7.954411 0.000000 4.136904 9.059786 3.767585 9.029998 2.757961 10.333467 2.469046 11.577006 2.388385 10.330978 0.000000 9.060034 4.136897 9.029881 3.767577 10.333666 2.757990 11.577270 2.469046 10.330947 2.388376 12.711949 0.000000 3.708487 9.325726 4.169536 8.937495 2.361979 10.504130 1.395570 11.819677 2.780350 10.306888 1.419751 12.692812 0.000000 9.325866 3.708469 8.937276 4.169524 10.504193 2.361996 11.819787 1.395567 10.306723 2.780328 12.692643 1.419750 12.831539 0.000000 3.613816 7.816807 2.572748 8.005273 2.450230 9.129700 2.899597 10.328782 1.399437 9.243526 1.396571 11.602181 2.456652 11.491366 0.000000 7.817102 3.613812 8.005222 2.572737 9.129966 2.450254 10.329114 2.899594 9.243576 1.399435 11.602281 1.396571 11.491619 2.456646 10.560809 0.000000 1.429573 4.850749 1.325631 4.511726 2.223646 5.985157 3.602336 7.316213 2.191886 5.831569 4.518873 8.218999 4.522083 8.309612 3.571051 7.084384 0.000000 4.850784 1.429654 4.511585 1.325601 5.985170 2.223674 7.316234 3.602382 5.831465 2.191893 8.218907 4.518888 8.309591 4.522111 7.084255 3.571047 3.788045 0.000000 3.055107 9.107545 4.810012 8.104686 2.525649 10.054674 1.487118 11.445576 3.854598 9.521741 3.844839 11.827965 2.532113 12.239181 4.386661 10.507580 4.417312 7.844995 0.000000 9.107505 3.055094 8.104323 4.810014 10.054515 2.525647 11.445428 1.487120 9.521371 3.854582 11.827530 3.844838 12.238905 2.532110 10.507093 4.386660 7.844911 4.417375 12.155786 0.000000 2.411600 3.672244 2.541611 3.062707 3.564942 4.667512 4.875366 6.038429 3.631351 4.399098 5.969180 6.787372 5.913564 6.946690 4.991008 5.635407 1.450397 2.443976 5.436913 6.724860 0.000000 3.672243 2.411570 3.062571 2.541664 4.667491 3.564899 6.038406 4.875330 4.398986 3.631371 6.787268 5.969185 6.946635 5.913541 5.635281 4.991029 2.443980 1.450390 6.724877 5.436861 1.343152 0.000000 5.631355 10.321329 5.067534 10.445319 4.251662 11.634363 3.809866 12.831834 3.769560 11.716338 1.494706 14.085729 2.504651 13.996193 2.505368 13.012883 5.948365 9.572690 5.034049 12.976092 7.395791 8.127068 0.000000 10.321630 5.631349 10.445232 5.067525 11.634624 4.251691 12.832178 3.809867 11.716353 3.769554 14.085793 1.494706 13.996442 2.504653 13.012832 2.505369 9.572808 5.948375 12.976627 5.034049 8.127188 7.395803 15.481989 0.000000 4.635988 10.388930 5.258521 9.915266 3.359491 11.546858 2.146322 12.874241 3.869479 11.300009 2.163311 13.680069 1.089754 13.862234 3.426248 12.452082 5.562061 9.341427 2.745717 13.317790 6.924129 7.998917 2.676210 14.957035 0.000000 10.389056 4.635970 9.915019 5.258512 11.546896 3.359507 12.874326 2.146319 11.299808 3.869460 13.679851 2.163310 13.862197 1.089756 12.451779 3.426245 9.341436 5.562094 13.318052 2.745710 7.998965 6.924101 14.956726 2.676213 14.901302 0.000000 4.455918 7.835366 2.897566 8.330282 3.438659 9.198715 3.986774 10.309339 2.162092 9.476933 2.181444 11.785052 3.454011 11.543032 1.087224 10.836699 4.113935 7.287043 5.473793 10.332706 5.436915 5.847470 2.753573 13.233038 4.335740 12.452800 0.000000 7.835738 4.455911 8.330304 2.897547 9.199081 3.438677 10.309788 3.986768 9.477080 2.162092 11.785277 2.181445 11.543413 3.454006 10.836810 1.087222 7.287216 4.113908 10.333318 5.473790 5.847620 5.436945 13.233225 2.753579 12.453241 4.335739 11.211777 0.000000 3.807360 9.790307 5.498752 8.755038 3.254416 10.721441 2.149283 12.110272 4.500454 10.165256 4.214409 12.449402 2.870401 12.885473 4.900661 11.122081 5.141769 8.525465 1.100017 12.830377 6.142797 7.423933 5.250658 13.573158 2.824317 13.964181 5.969516 10.916491 0.000000 3.813171 9.797303 5.503123 8.762696 3.257836 10.728859 2.149491 12.117706 4.503163 10.173005 4.212413 12.457378 2.867175 12.893221 4.901132 11.130060 5.147516 8.532658 1.099977 12.837411 6.149585 7.430558 5.246962 13.581283 2.818002 13.971933 5.970034 10.924569 1.772616 0.000000 2.623723 8.483872 4.736266 7.277934 2.646573 9.330062 2.157087 10.730283 4.073559 8.689432 4.626128 10.948120 3.445528 11.441884 4.900873 9.602712 4.053217 7.155881 1.101067 11.538214 4.832491 6.165194 5.935383 12.045105 3.812300 12.528179 5.965646 9.366391 1.770384 1.770421 0.000000 9.790487 3.807565 8.754961 5.498917 10.721518 3.254543 12.110347 2.149294 10.165156 4.500540 12.449228 4.214336 12.885434 2.870280 11.121871 4.900677 8.525634 5.142045 12.830573 1.100014 7.424150 6.142998 13.572884 5.250512 13.964147 2.824073 10.916173 5.969532 13.560941 13.451316 12.217956 0.000000 8.483761 2.623712 7.277526 4.736272 9.329824 2.646559 10.730044 2.157087 8.688997 4.073546 10.947606 4.626129 11.441516 3.445525 9.602157 4.900872 7.155757 4.053286 11.538109 1.101066 6.165146 4.832427 12.044492 5.935383 12.527818 3.812293 9.365720 5.965643 12.217695 12.225017 10.996358 1.770383 0.000000 9.797031 3.812941 8.762025 5.502961 10.728439 3.257707 12.117307 2.149486 10.172330 4.503046 12.456625 4.212485 12.892663 2.867293 11.129241 4.901113 8.532311 5.147363 12.837199 1.099979 7.430303 6.149279 13.580411 5.247105 13.971395 2.818233 10.923596 5.970011 13.450890 13.573856 12.224961 1.772617 1.770418 0.000000 2.518114 4.120412 3.440143 2.832433 3.875289 4.847106 5.020516 6.248548 4.301765 4.248681 6.509449 6.583681 6.221191 6.967200 5.699331 5.310699 2.165146 2.721381 5.276377 7.138755 1.101169 2.146757 7.983544 7.812199 7.151798 8.049684 6.278974 5.324195 5.954608 5.962051 4.489533 7.836620 6.724885 7.842159 0.000000 4.120365 2.518000 2.832251 3.440152 4.847014 3.875152 6.248448 5.020376 4.248496 4.301710 6.583489 6.509363 6.967059 6.221065 5.310489 5.699276 2.721386 2.165138 7.138697 5.276212 2.146763 1.101174 7.811985 7.983464 8.049544 7.151661 5.323959 6.278940 7.836360 7.842303 6.724867 5.954735 4.489357 5.961593 3.136599 0.000000 6.124648 10.963674 5.724275 11.022226 4.748885 12.261921 4.145412 13.470634 4.411823 12.308131 2.153541 14.679112 2.816572 14.618662 3.237816 13.586792 6.538010 10.185559 5.219350 13.636346 7.977385 8.751002 1.099757 16.060973 2.721593 15.586218 3.518417 13.776570 5.498117 5.199870 6.174672 14.178673 12.713855 14.296516 8.513567 8.470833 0.000000 6.124762 10.964428 5.724802 11.022724 4.748932 12.262631 4.145109 13.471404 4.412196 12.308699 2.153579 14.679700 2.816113 14.619367 3.238296 13.587306 6.538382 10.186175 5.218771 13.637256 7.977782 8.751634 1.099755 16.061516 2.720699 15.586962 3.519168 13.776982 5.203125 5.491971 6.175598 14.290201 12.714197 14.187514 8.513763 8.471663 1.771381 0.000000 6.126223 10.239151 5.142041 10.605320 4.811894 11.593497 4.635003 12.720693 4.020109 11.808866 2.170855 14.144157 3.443122 13.944158 2.627503 13.146725 6.198466 9.629519 5.963111 12.739317 7.612889 8.180467 1.098305 15.576047 3.753490 14.862865 2.414343 13.453606 6.227442 6.224766 6.790818 13.309389 11.760607 13.316851 8.321445 7.723134 1.766078 1.766064 0.000000 10.239516 6.126219 10.605296 5.142031 11.593843 4.811923 12.721137 4.635003 11.808967 4.020107 14.144333 2.170855 13.944518 3.443124 13.146773 2.627504 9.629675 6.198463 12.739955 5.963110 8.180610 7.612913 15.576170 1.098305 14.863295 3.753493 13.453520 2.414350 13.309665 13.317938 11.761314 6.227517 6.790818 6.224690 7.723370 8.321387 16.130077 16.130460 15.746457 0.000000 10.964054 6.124666 11.022216 5.724289 12.262255 4.748925 13.471040 4.145432 12.308215 4.411824 14.679225 2.153544 14.618962 2.816592 13.586797 3.237812 10.185764 6.538053 13.636966 5.219312 8.751222 7.977425 16.061009 1.099760 15.586575 2.721607 13.776435 3.518415 14.289691 14.187498 12.713921 5.203530 6.175965 5.492941 8.471215 8.513447 16.598111 16.692970 16.129985 1.766074 0.000000 10.964620 6.124729 11.022521 5.724771 12.262779 4.748949 13.471645 4.145092 12.308595 4.412182 14.679651 2.153575 14.619510 2.816102 13.587133 3.238302 10.186184 6.538367 13.637673 5.218808 8.751641 7.977757 16.061404 1.099751 15.587169 2.720692 13.776670 3.519181 14.179807 14.298135 12.715331 5.497145 6.174306 5.199459 8.471699 8.513707 16.692827 16.599183 16.130219 1.766071 1.771381 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8222351 0.0695103 0.0641952</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.99741 -9.96254 -9.96254 -9.94125 -9.94125 -9.93139 -9.93078 -9.92594 -9.92594 -9.91755 -9.91755 -9.90573 -9.90573 -9.90544 -9.90543 -9.89393 -9.89392 -9.89036 -9.89036 -1.03783 -1.03768 -0.85828 -0.85752 -0.79729 -0.79480 -0.75460 -0.72404 -0.72268 -0.70654 -0.68430 -0.65204 -0.63447 -0.63415 -0.62895 -0.59929 -0.56065 -0.55691 -0.55563 -0.52449 -0.52286 -0.50487 -0.47975 -0.46770 -0.45743 -0.45139 -0.42585 -0.42493 -0.42309 -0.42246 -0.41105 -0.39534 -0.38569 -0.38525 -0.38231 -0.38082 -0.37400 -0.37381 -0.36275 -0.36234 -0.35774 -0.35485 -0.34884 -0.33000 -0.32873 -0.32179 -0.32113 -0.31806 -0.30748 -0.30739 -0.30730 -0.30453 -0.29220 -0.26329 -0.23735 -0.23605 -0.22474 -0.21227 -0.21222 -0.19613</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.10971 -0.04645 -0.02834 -0.02656 -0.02645 0.00496 0.05269 0.06373 0.07525 0.08549 0.08789 0.09991 0.10223 0.10431 0.10438 0.10818 0.11068 0.11290 0.11775 0.13924 0.14466 0.14474 0.14741 0.15301 0.15800 0.15869 0.16471 0.16497 0.17339 0.17579 0.17726 0.17731 0.17746 0.19057 0.19064 0.19918 0.20398 0.20828 0.20862 0.22215 0.23817 0.23897 0.24245 0.24371 0.25353 0.25419 0.26128 0.26336 0.26456 0.27414 0.27643 0.28020 0.28168 0.28309 0.28363 0.29830 0.30147 0.30999 0.32316 0.32798 0.33398 0.33526 0.34190 0.35309 0.35606 0.35845 0.36335 0.36497 0.36842 0.37511 0.37716 0.38048 0.38348 0.38426 0.38514 0.40179 0.40360 0.40957 0.41178 0.41951 0.42557 0.43286 0.43333 0.44118 0.44784 0.44875 0.44971 0.45239 0.47197 0.47663 0.47724 0.50300 0.50917 0.51227 0.51402 0.52016 0.52160 0.55041 0.55821 0.58016 0.59212 0.60615 0.62814 0.63006 0.63296 0.64085 0.64504 0.65450 0.66438 0.67278 0.67539 0.68459 0.70890 0.74355 0.75246 0.76708 0.76945 0.77254 0.77368 0.78200 0.81650 0.82505 0.83263 0.86865 0.88621 0.89365 0.89900 0.92029 0.93298 0.94105 0.94816 0.95785 0.97164 0.97694 1.00252 1.00395 1.01713 1.04686 1.06286 1.06411 1.06756 1.07273 1.08085 1.08110 1.08275 1.08979 1.09335 1.10047 1.12887 1.13001 1.13628 1.13871 1.20679 1.23438 1.23711 1.23780 1.28925 1.30339 1.30676 1.31623 1.33034 1.39700 1.40443 1.40626 1.45873 1.51150 1.78450 1.78814 22.28991 22.35278 22.42478 22.46064 22.54134 22.54378 22.57499 22.58327 22.60019 22.63094 22.63194 22.64390 22.64422 22.66971 22.67009 22.71730 22.72043 22.74250 22.80635 22.80640 31.53507 31.54967 41.53044 41.53784</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="276">1.13241 0.85920 0.95769 0.90239 1.00520 1.18127 1.23183 0.18260 0.33938 0.45821 1.13241 0.85920 0.95769 0.90240 1.00520 1.18125 1.23183 0.18262 0.33939 0.45822 1.15978 0.83027 0.88829 0.75986 0.94131 1.09701 0.87955 -0.00928 0.20599 0.29080 1.15978 0.83027 0.88828 0.75983 0.94129 1.09705 0.87955 -0.00935 0.20604 0.29080 1.17433 0.81377 0.76667 0.35895 0.81385 0.90453 0.85697 -0.03538 0.14473 0.21483 1.17433 0.81377 0.76667 0.35892 0.81385 0.90456 0.85695 -0.03538 0.14473 0.21483 1.17432 0.81389 0.75480 0.36816 0.91123 0.92340 0.78082 -0.20641 -0.11153 0.21264 1.17432 0.81389 0.75480 0.36816 0.91123 0.92340 0.78083 -0.20643 -0.11152 0.21264 1.17433 0.81390 0.76436 0.37893 0.87238 0.91294 0.82184 -0.04976 0.03031 0.23053 1.17433 0.81390 0.76436 0.37894 0.87238 0.91293 0.82185 -0.04977 0.03032 0.23053 1.17437 0.81401 0.75921 0.34856 0.91759 0.91531 0.76178 -0.17189 -0.25981 0.21251 1.17437 0.81401 0.75921 0.34856 0.91759 0.91532 0.76179 -0.17187 -0.25983 0.21252 1.17433 0.81395 0.74652 0.58222 0.93250 0.91746 0.78639 0.21302 0.08492 0.24696 1.17433 0.81395 0.74652 0.58221 0.93250 0.91746 0.78638 0.21301 0.08494 0.24696 1.17431 0.81399 0.74721 0.56895 0.91115 0.94750 0.78777 0.16710 0.23234 0.23820 1.17431 0.81399 0.74721 0.56894 0.91115 0.94751 0.78777 0.16712 0.23233 0.23820 1.17451 0.81386 0.79144 0.32499 0.90094 0.77981 0.83210 -0.12271 0.10921 0.20523 1.17451 0.81386 0.79144 0.32502 0.90095 0.77977 0.83211 -0.12271 0.10923 0.20523 1.17414 0.81430 0.72278 0.72263 0.94914 0.87619 0.93143 0.26402 0.14758 0.22116 1.17414 0.81430 0.72278 0.72263 0.94915 0.87618 0.93143 0.26403 0.14758 0.22116 1.17433 0.81397 0.75281 0.58173 0.89860 0.96929 0.76542 0.07136 0.07282 0.21574 1.17433 0.81397 0.75281 0.58173 0.89860 0.96929 0.76541 0.07135 0.07281 0.21573 1.17415 0.81429 0.72349 0.73110 0.90218 0.92099 0.92851 0.18530 0.23099 0.22541 1.17415 0.81429 0.72349 0.73110 0.90217 0.92100 0.92851 0.18529 0.23101 0.22541 0.51829 0.23766 0.51829 0.23766 0.51564 0.21826 0.51564 0.21825 0.50931 0.25485 0.50935 0.25502 0.50977 0.23511 0.50931 0.25486 0.50977 0.23511 0.50935 0.25502 0.50341 0.20523 0.50341 0.20522 0.51082 0.25782 0.51083 0.25784 0.51364 0.25544 0.51364 0.25544 0.51082 0.25782 0.51083 0.25784</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0004 -0.0001 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.1770 -132.7518 -143.8494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6610 -0.1570 -0.1750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">34.0824 -11.4924 -22.5900 5.6610 -0.1570 -0.1750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0845 -1.7620 -5.0900 0.0902 -0.3914 -1.0411 0.0369 -0.6391 -1.5645 0.0661</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16535.9671 -1756.7104 -176.5145 140.8800 6.1151 100.8250 11.0657 11.0030 12.9873 -3241.7834 -3434.5761 -343.2623 -2.9850 4.2677 60.8458</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="2.799794"
                                 y3="1.288674"
                                 z3="-0.011254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.800332"
                                 y3="-1.279882"
                                 z3="0.034821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.51466"
                                 y3="-1.020792"
                                 z3="0.025188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.515234"
                                 y3="1.029592"
                                 z3="-0.001645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.078268"
                                 y3="0.688721"
                                 z3="-0.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.078807"
                                 y3="-0.679948"
                                 z3="0.027207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.330708"
                                 y3="1.323954"
                                 z3="-0.015618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.331241"
                                 y3="-1.315196"
                                 z3="0.039199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.896616"
                                 y3="-0.72574"
                                 z3="0.018719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.897184"
                                 y3="0.734517"
                                 z3="0.004822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.302279"
                                 y3="-0.991889"
                                 z3="0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.302849"
                                 y3="1.000632"
                                 z3="0.00464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.433197"
                                 y3="0.433047"
                                 z3="-0.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.433744"
                                 y3="-0.424306"
                                 z3="0.027225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.01807"
                                 y3="-1.582948"
                                 z3="0.030291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.018649"
                                 y3="1.591709"
                                 z3="-0.00675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.89484"
                                 y3="0.16151"
                                 z3="0.007435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.895386"
                                 y3="-0.152689"
                                 z3="0.016115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.486184"
                                 y3="2.831807"
                                 z3="-0.039205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.486697"
                                 y3="-2.82305"
                                 z3="0.062861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.491902"
                                 y3="0.483926"
                                 z3="0.003965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.492448"
                                 y3="-0.4751"
                                 z3="0.019585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.553351"
                                 y3="-1.855162"
                                 z3="0.029807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.553935"
                                 y3="1.863883"
                                 z3="-0.006399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.44379"
                                 y3="0.862643"
                                 z3="-0.012288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.44433"
                                 y3="-0.853918"
                                 z3="0.035888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.888624"
                                 y3="-2.668907"
                                 z3="0.04726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.889216"
                                 y3="2.677669"
                                 z3="-0.02372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.04232"
                                 y3="3.187419"
                                 z3="0.84772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.048487"
                                 y3="3.159003"
                                 z3="-0.933109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.50551"
                                 y3="3.333922"
                                 z3="-0.050464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.043205"
                                 y3="-3.178673"
                                 z3="-0.823825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.506015"
                                 y3="-3.325158"
                                 z3="0.073723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.04862"
                                 y3="-3.150242"
                                 z3="0.957006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.226784"
                                 y3="1.546337"
                                 z3="-0.011975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.22733"
                                 y3="-1.537511"
                                 z3="0.035528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.177432"
                                 y3="-1.669165"
                                 z3="-0.864532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.18122"
                                 y3="-1.641598"
                                 z3="0.915306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.301957"
                                 y3="-2.929089"
                                 z3="0.04698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.302557"
                                 y3="2.937832"
                                 z3="-0.022368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.181101"
                                 y3="1.651155"
                                 z3="-0.892603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.178715"
                                 y3="1.67701"
                                 z3="0.887263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.161251 0.000000 2.327287 5.321312 0.000000 5.321347 2.327291 5.431817 0.000000 1.412267 7.154860 2.316924 6.602308 0.000000 7.154866 1.412260 6.602272 2.316921 8.271160 0.000000 2.531163 8.537934 3.664645 7.851474 1.404375 9.620625 0.000000 8.537940 2.531160 7.851436 3.664641 9.620623 1.404377 10.983864 0.000000 2.293857 6.719854 1.413117 6.647813 1.426253 7.975559 2.501808 9.246687 0.000000 6.719885 2.293859 6.647802 1.413116 7.975588 1.426253 9.246720 2.501804 7.929430 0.000000 4.179626 9.107179 3.787734 9.046289 2.787684 10.385775 2.511627 11.638029 2.420341 10.344550 0.000000 9.107214 4.179627 9.046273 3.787732 10.385806 2.787691 11.638067 2.511628 10.344547 2.420340 12.761646 0.000000 3.732797 9.391148 4.179642 8.968293 2.368767 10.570806 1.417512 11.893704 2.788823 10.334782 1.431116 12.748690 0.000000 9.391166 3.732794 8.968262 4.179638 10.570817 2.368771 11.893719 1.417512 10.334760 2.788818 12.748666 1.431116 12.895509 0.000000 3.628868 7.824275 2.565756 7.973522 2.458629 9.141586 2.924026 10.352778 1.411594 9.211571 1.413744 11.612009 2.463326 11.510278 0.000000 7.824315 3.628870 7.973515 2.565753 9.141625 2.458634 10.352824 2.924025 9.211578 1.411594 11.612022 1.413744 11.510312 2.463324 10.526896 0.000000 1.445610 4.911517 1.335040 4.494708 2.246204 6.032654 3.627257 7.375495 2.189622 5.820299 4.555873 8.240525 4.546486 8.349184 3.577460 7.059887 0.000000 4.911516 1.445628 4.494685 1.335034 6.032653 2.246209 7.375494 3.627266 5.820282 2.189625 8.240508 4.555877 8.349178 4.546492 7.059866 3.577460 3.803237 0.000000 3.098182 9.250828 4.865863 8.201956 2.564432 10.189499 1.516031 11.585356 3.896950 9.614996 3.910248 11.930483 2.579175 12.356834 4.440047 10.577827 4.475535 7.962277 0.000000 9.250821 3.098178 8.201906 4.865861 10.189481 2.564432 11.585338 1.516031 9.614948 3.896948 11.930425 3.910247 12.356798 2.579174 10.577762 4.440046 7.962271 4.475547 12.344713 0.000000 2.444221 3.735073 2.521147 3.056247 3.592217 4.716622 4.911219 6.094840 3.613252 4.396233 5.994893 6.814369 5.941518 6.984983 4.975828 5.620807 1.439514 2.470743 5.518810 6.832511 0.000000 3.735064 2.444225 3.056225 2.521153 4.716616 3.592213 6.094832 4.911218 4.396214 3.613256 6.814351 5.994896 6.984971 5.941518 5.620787 4.975831 2.470742 1.439513 6.832505 5.518810 1.374380 0.000000 5.699271 10.369653 5.107308 10.473738 4.306815 11.691375 3.879303 12.895905 3.827196 11.739753 1.520046 14.147455 2.547895 14.060091 2.549853 13.036005 6.007180 9.600897 5.123048 13.075960 7.438822 8.163305 0.000000 10.369696 5.699272 10.473727 5.107306 11.691414 4.306822 12.895954 3.879303 11.739757 3.827195 14.147464 1.520046 14.060126 2.547895 13.036000 2.549853 9.600917 6.007183 13.076033 5.123047 8.163325 7.438825 15.558364 0.000000 4.663497 10.465881 5.276841 9.960429 3.370024 11.625464 2.162854 12.959439 3.886691 11.341711 2.177914 13.747343 1.098147 13.937136 3.444829 12.483748 5.593105 9.394249 2.776789 13.445724 6.962216 8.048258 2.720338 15.031110 0.000000 10.465897 4.663493 9.960394 5.276837 11.625471 3.370027 12.959451 2.162853 11.341683 3.886687 13.747312 2.177914 13.937130 1.098147 12.483707 3.444827 9.394254 5.593111 13.445758 2.776785 8.048268 6.962215 15.031066 2.720339 14.986829 0.000000 4.475386 7.813423 2.890064 8.276376 3.454407 9.185379 4.017752 10.309134 2.181924 9.422075 2.193539 11.777793 3.465605 11.542731 1.093778 10.784703 4.120144 7.235683 5.533752 10.376477 5.410489 5.811152 2.786262 13.242595 4.359388 12.465796 0.000000 7.813472 4.475386 8.276376 2.890059 9.185429 3.454410 10.309193 4.017750 9.422093 2.181922 11.777820 2.193540 11.542780 3.465604 10.784716 1.093778 7.235707 4.120138 10.376557 5.533750 5.811171 5.410490 13.242617 2.786265 12.465854 4.359389 11.144374 0.000000 3.854484 9.940326 5.552475 8.866192 3.290262 10.865864 2.173533 12.259084 4.539174 10.272339 4.268622 12.565669 2.909326 13.014221 4.947088 11.208098 5.202287 8.651882 1.105615 13.025359 6.231207 7.536780 5.327271 13.687199 2.847510 14.102525 6.022317 10.978057 0.000000 3.860305 9.946969 5.556703 8.873518 3.293623 10.872987 2.173568 12.266297 4.541778 10.279796 4.266220 12.573522 2.905637 13.021844 4.947322 11.215884 5.207914 8.658721 1.105579 13.032167 6.237771 7.543087 5.322938 13.695328 2.840431 14.110230 6.022536 10.985992 1.781066 0.000000 2.663465 8.641168 4.788815 7.389396 2.679892 9.476692 2.173048 10.880442 4.105654 8.795751 4.684638 11.057482 3.483281 11.567091 4.944174 9.682295 4.108911 7.289195 1.101802 11.737349 4.922854 6.284357 6.018503 12.148793 3.839554 12.662707 6.015836 9.417657 1.786053 1.786179 0.000000 9.940629 3.854726 8.866473 5.552663 10.866170 3.290402 12.259395 2.173535 10.272624 4.539287 12.565954 4.268531 13.014524 2.909183 11.208375 4.947108 8.652190 5.202546 13.025679 1.105614 7.537075 6.231497 13.687465 5.327088 14.102833 2.847235 10.978321 6.022343 13.761581 13.652366 12.421248 0.000000 8.641152 2.663460 7.389339 4.788814 9.476662 2.679889 10.880411 2.173048 8.795692 4.105652 11.057412 4.684639 11.567041 3.483280 9.682220 4.944173 7.289183 4.108924 11.737334 1.101802 6.284358 4.922853 12.148708 6.018504 12.662658 3.839551 9.417569 6.015835 12.420954 12.428015 11.205639 1.786058 0.000000 9.946654 3.860058 8.873140 5.556514 10.872643 3.293485 12.265950 2.173568 10.279412 4.541661 12.573115 4.266309 13.021466 2.905777 11.215473 4.947299 8.658403 5.207682 13.031847 1.105580 7.542804 6.237483 13.694909 5.323117 14.109852 2.840699 10.985564 6.022507 13.651693 13.773856 12.427753 1.781066 1.786173 0.000000 2.585879 4.141635 3.438883 2.790304 3.945821 4.847267 5.108767 6.251611 4.316358 4.203147 6.584465 6.552418 6.305477 6.946049 5.722817 5.245632 2.168072 2.718655 5.414283 7.193122 1.095107 2.145810 8.077780 7.787198 7.249319 8.038004 6.285264 5.239610 6.103498 6.110761 4.637288 7.892882 6.792510 7.897941 0.000000 4.141616 2.585868 2.790271 3.438881 4.847248 3.945804 6.251590 5.108752 4.203116 4.316351 6.552386 6.584456 6.946024 6.305463 5.245599 5.722809 2.718652 2.168068 7.193105 5.414268 2.145809 1.095107 7.787164 8.077771 8.037979 7.249303 5.239577 6.285256 7.892599 7.898188 6.792498 6.103795 4.637272 6.110437 3.117466 0.000000 6.196441 11.021419 5.768793 11.061689 4.806650 12.328388 4.217020 13.543496 4.471640 12.342196 2.180677 14.749977 2.864048 14.691200 3.284769 13.620046 6.601716 10.224329 5.308741 13.744087 8.028541 8.796264 1.106307 16.146043 2.770307 15.668913 3.556277 13.796348 5.574667 5.277150 6.259121 14.300587 12.825461 14.418465 8.618533 8.453843 0.000000 6.197156 11.022729 5.769541 11.063009 4.807190 12.329710 4.217409 13.544766 4.472191 12.343530 2.180845 14.751235 2.864301 14.692434 3.285149 13.621343 6.602575 10.225623 5.309017 13.745342 8.029571 8.797473 1.106317 16.147230 2.770461 15.670087 3.556692 13.797613 5.281937 5.568748 6.260939 14.412545 12.826089 14.309650 8.619503 8.455090 1.780056 0.000000 6.169472 10.236028 5.153667 10.585403 4.845955 11.600898 4.688083 12.735871 4.056094 11.783232 2.180112 14.161048 3.472934 13.962228 2.651135 13.123942 6.228185 9.607314 6.040893 12.789104 7.617571 8.171632 1.103092 15.610028 3.794847 14.891590 2.427318 13.418847 6.295994 6.292585 6.859660 13.375872 11.814643 13.383384 8.372037 7.656813 1.784578 1.784579 0.000000 10.236080 6.169475 10.585401 5.153666 11.600950 4.845962 12.735934 4.688083 11.783247 4.056095 14.161072 2.180112 13.962279 3.472934 13.123950 2.651137 9.607339 6.228186 12.789191 6.040892 8.171654 7.617575 15.610045 1.103092 14.891651 3.794847 13.418839 2.427323 13.375541 13.383898 11.814742 6.296026 6.859659 6.292550 7.656849 8.372030 16.172931 16.173983 15.739041 0.000000 11.022169 6.197077 11.062592 5.769072 12.329178 4.807172 13.544192 4.217723 12.343070 4.471861 14.750756 2.180837 14.691893 2.864765 13.620913 3.284717 10.225150 6.602259 13.744704 5.309541 8.797001 8.029223 16.146766 1.106322 15.669522 2.771338 13.797245 3.556008 14.411611 14.309312 12.825404 5.282288 6.261288 5.569734 8.454526 8.619251 16.692121 16.787980 16.173637 1.784569 0.000000 11.022060 6.196522 11.062079 5.769257 12.328994 4.806682 13.544163 4.216707 12.342658 4.471969 14.750467 2.180684 14.691805 2.863586 13.620458 3.285202 10.224840 6.602039 13.744867 5.308215 8.796776 8.028895 16.146497 1.106302 15.669559 2.769433 13.796664 3.556967 14.301075 14.419547 12.826311 5.573678 6.258775 5.276792 8.454473 8.618766 16.786579 16.693155 16.173233 1.784588 1.780056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7944676 0.0688479 0.0634591</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= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 11755 LenP2D= 36635.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.43D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</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">-1031.10749446249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.24669249215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139198029657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.37603057966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129338087509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.59495565029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.781074929365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.45168971672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.856734066426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52159103106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069901314339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52338701233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001795981269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52343409998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047087656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52345964141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025541426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52358927123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129629820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359450456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005233329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359346479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001039770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359471644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359473359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359473577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359473584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52359473587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1031.52359474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.027316582447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.929380795775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.106507451533e+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=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.57811592e-04 -2.17411140e-05 -1.55701724e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001684564 0.007685078 -0.000119696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659094 -0.007672577 0.000119944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530967 -0.010589370 0.000165975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536495 0.010603724 -0.000165326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009996098 -0.006627731 0.000087971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010014831 0.006635865 -0.000087543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011832123 0.002194921 -0.000035166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011836982 -0.002197410 0.000031589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014843776 0.012003631 -0.000158373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014852964 -0.011997197 0.000154569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006355531 -0.001346680 0.000038388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006355740 0.001347744 -0.000030495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856717 -0.006348347 0.000082399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860169 0.006347993 -0.000081684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007934198 -0.004582064 0.000085807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007932054 0.004579000 -0.000082873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009556615 0.006214121 -0.000084599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009538311 -0.006260838 0.000085864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105764 0.016199197 -0.000254686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107232 -0.016197810 0.000253449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029903846 0.014595156 -0.000261262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029896753 -0.014588041 0.000262027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009922872 -0.007679102 0.000096451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009923359 0.007677671 -0.000098165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004453425 0.002269947 -0.000048731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004451757 -0.002269994 0.000049353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974075 -0.004309101 0.000059111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974002 0.004310066 -0.000057663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002675021 0.001310928 0.002624663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703171 0.001204452 -0.002648491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132980 -0.000345119 0.000007935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002676721 -0.001310176 -0.002624350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133299 0.000345111 -0.000007762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002701739 -0.001206014 0.002649080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001512678 -0.004759153 0.000073673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512013 0.004762880 -0.000074968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316089 0.001139900 -0.003028506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003336132 0.001229446 0.002983301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156627 -0.002933167 0.000047353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156114 0.002933015 -0.000045765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335899 -0.001223010 -0.002987449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316153 -0.001146948 0.003024651</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029903846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006693457</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53064197422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53068846546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046491242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53067019794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018267524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53069709396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026896016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083038188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133287923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083511812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004736241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083401918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001098944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083528487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001265690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083531277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083531319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083531322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083531325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.53083531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026546961462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.903045933499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.093827623085e+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=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.833387 -18.833385 -14.010234 -14.010231 -9.999006 -9.999005 -9.965309 -9.965308 -9.943210 -9.943208 -9.933264 -9.932808 -9.931085 -9.931082 -9.922868 -9.922866 -9.910203 -9.910202 -9.909427 -9.909424 -9.898582 -9.898581 -9.895503 -9.895502 -1.028605 -1.028447 -0.857444 -0.856604 -0.792071 -0.789245 -0.750138 -0.718497 -0.716961 -0.703544 -0.679804 -0.649073 -0.631764 -0.631535 -0.626022 -0.601560 -0.557887 -0.554038 -0.553453 -0.525194 -0.523245 -0.504098 -0.478355 -0.464980 -0.455233 -0.448544 -0.423129 -0.421597 -0.419478 -0.418194 -0.407655 -0.392980 -0.382394 -0.381809 -0.378923 -0.377481 -0.371660 -0.371509 -0.361416 -0.361089 -0.358213 -0.355364 -0.349729 -0.332255 -0.331236 -0.321562 -0.320643 -0.316984 -0.307175 -0.307114 -0.305942 -0.303007 -0.292274 -0.261545 -0.240292 -0.238990 -0.225184 -0.212379 -0.212361 -0.194401 -0.114961 -0.048937 -0.032035 -0.028925 -0.028455 0.001528 0.050335 0.054224 0.068914 0.083361 0.084299 0.096750 0.098790 0.100901 0.100967 0.104886 0.108360 0.115388 0.115809 0.135795 0.139539 0.142912 0.144523 0.150515 0.154685 0.155321 0.161423 0.163782 0.168550 0.171407 0.173518 0.173540 0.176030 0.186774 0.186809 0.198109 0.203357 0.206267 0.206951 0.220960 0.237054 0.237711 0.237748 0.239076 0.253526 0.254283 0.255631 0.262126 0.263150 0.267213 0.269596 0.276462 0.278994 0.280008 0.280197 0.291623 0.301585 0.308907 0.313933 0.327790 0.330261 0.331407 0.335484 0.349310 0.349450 0.352423 0.356568 0.363735 0.368024 0.368855 0.369307 0.375264 0.376801 0.379782 0.383860 0.393612 0.401934 0.405644 0.408574 0.415554 0.425369 0.425849 0.428076 0.434884 0.439318 0.443540 0.446650 0.446719 0.465991 0.466383 0.474721 0.492784 0.506391 0.507792 0.508412 0.513298 0.520429 0.547083 0.553593 0.563053 0.584319 0.603933 0.608427 0.617416 0.628457 0.629422 0.633692 0.634369 0.652341 0.670954 0.671834 0.682629 0.696099 0.737692 0.752116 0.760807 0.764424 0.767653 0.774245 0.781377 0.814711 0.822482 0.828522 0.865608 0.884614 0.888903 0.895212 0.913851 0.929562 0.938343 0.941749 0.957139 0.970290 0.974080 0.995312 1.000942 1.011956 1.039158 1.056950 1.057959 1.071384 1.073365 1.073661 1.080556 1.085117 1.088285 1.093828 1.105353 1.125687 1.127455 1.139016 1.141756 1.209160 1.227356 1.228481 1.233706 1.282992 1.291398 1.300507 1.305595 1.317645 1.390768 1.399739 1.404373 1.462169 1.509654 1.773734 1.781933 22.285749 22.351549 22.421911 22.452882 22.539519 22.542145 22.579972 22.584199 22.605605 22.623262 22.625021 22.633244 22.633638 22.660353 22.660559 22.703682 22.706115 22.731537 22.792274 22.792820 31.534794 31.548005 41.526688 41.535519</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.115441 29.115494 22.045886 22.046197 15.954321 15.954596 15.952180 15.952234 15.952375 15.952543 15.952217 15.955331 15.954959 15.955243 15.956498 15.956681 15.954326 15.954413 15.953874 15.954227 15.955896 15.955955 15.955889 15.955953 2.370902 2.373373 2.210549 2.212989 1.545305 1.543667 1.589432 1.573751 1.559260 1.674858 1.662087 1.516721 1.461056 1.480032 1.656935 1.696323 1.614898 1.699471 1.759298 1.605473 1.601914 1.745748 1.416499 1.546830 1.445219 1.511574 1.438456 1.308692 1.462861 1.330727 1.463764 1.634644 1.323743 1.327507 0.973329 1.003898 0.944683 0.948519 1.562399 1.435361 1.166821 1.398142 1.456022 1.385140 1.383206 1.472941 1.471306 1.071668 1.709685 1.711410 1.415199 1.750562 1.474887 1.218275 1.985389 2.000252 1.252782 1.437947 1.435388 1.430986 1.701809 1.593656 1.525656 1.650878 1.609993 1.956184 1.830778 2.232606 1.859692 1.635385 1.564847 1.132190 1.827064 1.209288 1.859426 1.301381 1.506648 1.198733 1.505530 1.244645 1.193492 1.183713 1.085859 1.524626 1.211430 1.281676 1.741042 1.172051 1.590032 1.713492 0.927578 0.926724 1.350030 0.925997 0.925815 1.561614 1.578373 1.049523 1.419177 1.357121 1.503944 1.514412 1.509271 1.442944 1.388625 1.388922 1.739819 1.218442 1.823218 1.498792 1.426788 1.149314 1.302984 1.314289 1.242595 1.835172 1.295409 1.789517 1.617884 1.362890 2.149477 2.254822 2.026815 1.586131 1.873508 1.435805 2.106857 1.481919 2.036056 2.075251 1.457428 2.213792 2.024751 2.224170 1.382648 1.976785 2.010898 2.226064 1.401269 2.342042 2.058815 1.457465 2.601134 1.873006 2.390256 2.426559 1.492099 1.503371 2.129235 2.268196 1.468067 2.557159 2.950559 1.977886 1.581171 2.337189 1.572093 1.528238 2.283776 2.794868 2.330637 2.157820 2.901743 2.284466 1.985093 3.551343 2.196320 3.468302 2.468103 2.035993 2.315187 1.882148 2.170715 2.244493 2.198952 2.278904 2.254204 2.668008 2.655950 2.686521 2.315697 2.539548 2.512675 2.711905 3.015957 3.091448 2.879179 2.792696 2.901726 2.660447 2.719500 2.852979 2.808855 2.745291 2.996098 2.765036 2.862910 2.699961 2.525980 2.527560 2.794759 2.537463 2.537694 2.907021 2.798457 2.711364 2.835899 2.835975 2.774681 2.702942 3.019347 3.001139 3.087521 2.582870 2.587913 3.066915 2.668177 2.625212 2.601386 2.855807 2.657520 2.798028 2.956767 3.101718 4.122228 4.051489 5.464182 5.459698 57.409596 57.411644 57.411075 57.408033 57.415052 57.414742 57.409238 57.410336 57.394450 57.396048 57.393455 57.392637 57.392677 57.392505 57.392379 57.395950 57.395201 57.393969 57.385552 57.385671 80.068268 80.067711 105.841602 105.841321</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.026546961462D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1855.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 08:44:21 2017</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.250174 -0.250201 -0.043583 -0.043537 -0.013246 -0.013218 0.378681 0.378669 0.050250 0.050238 0.528344 0.528344 -0.498260 -0.498255 -0.588515 -0.588513 0.190632 0.190592 -0.823375 -0.823378 -0.316073 -0.316045 -0.836423 -0.836423 0.244051 0.244048 0.266106 0.266109 0.235837 0.235633 0.255123 0.235828 0.255125 0.235639 0.291353 0.291365 0.231362 0.231339 0.230926 0.230925 0.231362 0.231339</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.11496 -0.04894 -0.03204 -0.02893 -0.02846 0.00153 0.05034 0.05422 0.06891 0.08336 0.08430 0.09675 0.09879 0.10090 0.10097 0.10489 0.10836 0.11539 0.11581 0.13579 0.13954 0.14291 0.14452 0.15052 0.15468 0.15532 0.16142 0.16378 0.16855 0.17141 0.17352 0.17354 0.17603 0.18677 0.18681 0.19811 0.20336 0.20627 0.20695 0.22096 0.23705 0.23771 0.23775 0.23908 0.25353 0.25428 0.25563 0.26213 0.26315 0.26721 0.26960 0.27646 0.27899 0.28001 0.28020 0.29162 0.30158 0.30891 0.31393 0.32779 0.33026 0.33141 0.33548 0.34931 0.34945 0.35242 0.35657 0.36374 0.36802 0.36885 0.36931 0.37526 0.37680 0.37978 0.38386 0.39361 0.40193 0.40564 0.40857 0.41555 0.42537 0.42585 0.42808 0.43488 0.43932 0.44354 0.44665 0.44672 0.46599 0.46638 0.47472 0.49278 0.50639 0.50779 0.50841 0.51330 0.52043 0.54708 0.55359 0.56305 0.58432 0.60393 0.60843 0.61742 0.62846 0.62942 0.63369 0.63437 0.65234 0.67095 0.67183 0.68263 0.69610 0.73769 0.75212 0.76081 0.76442 0.76765 0.77424 0.78138 0.81471 0.82248 0.82852 0.86561 0.88461 0.88890 0.89521 0.91385 0.92956 0.93834 0.94175 0.95714 0.97029 0.97408 0.99531 1.00094 1.01196 1.03916 1.05695 1.05796 1.07138 1.07337 1.07366 1.08056 1.08512 1.08829 1.09383 1.10535 1.12569 1.12745 1.13902 1.14176 1.20916 1.22736 1.22848 1.23371 1.28299 1.29140 1.30051 1.30560 1.31764 1.39077 1.39974 1.40437 1.46217 1.50965 1.77373 1.78193 22.28575 22.35155 22.42191 22.45288 22.53952 22.54214 22.57997 22.58420 22.60561 22.62326 22.62502 22.63324 22.63364 22.66035 22.66056 22.70368 22.70612 22.73154 22.79227 22.79282 31.53479 31.54800 41.52669 41.53552</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="276">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 0.0000 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0002</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7837 -132.2436 -144.4627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2002 -0.1673 -0.1896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.0463 -11.4136 -23.6327 5.2002 -0.1673 -0.1896</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0729 -1.7401 -5.1052 0.0829 -0.3794 -1.0198 0.0359 -0.6381 -1.5570 0.0667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16591.8822 -1809.0139 -178.2055 93.9485 5.7257 58.6033 11.4923 11.5058 13.5372 -3262.9546 -3482.1034 -353.6497 -3.3776 4.2976 44.2654</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1031.5308353</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.615E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.0560596,-8.4857426,-17.570317,3.8662175,-0.1243473,-0.1409906</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000273 0.0000057 -0.0000592</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.79979407"
                        y3="1.28867383"
                        z3="-0.01125416">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000414990 -0.000071328 -0.000005001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000419918 0.000074941 0.000004608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021206 -0.000197396 -0.000004882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020911 0.000200673 0.000004259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041011 0.000003181 0.000002411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000044519 -0.000002001 -0.000001986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000118696 0.000055176 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000119435 -0.000055805 0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000456507 -0.000193757 0.000005677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000457625 0.000193135 -0.000005609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000182076 0.000107261 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000182329 -0.000107445 -0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000154135 0.000019429 -0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000154395 -0.000019226 0.000003759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000260114 -0.000059385 0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000260362 0.000059379 -0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000840873 0.000422916 0.000002304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000844645 -0.000430720 -0.000001583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000054808 -0.000176699 0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000054838 0.000176739 -0.000000980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000088748 0.000182172 -0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000089259 -0.000181360 0.000001867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000087758 0.000020797 -0.000002216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000087667 -0.000020724 0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000078511 -0.000037088 -0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000078513 0.000037107 0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012305 0.000041255 -0.000000954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012217 -0.000041251 0.000000888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000055704 0.000020924 -0.000026749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000054055 0.000021388 0.000027119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000050630 0.000072380 -0.000002192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000055575 -0.000020869 0.000026895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000050637 -0.000072381 0.000002096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000054209 -0.000021405 -0.000026981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018195 -0.000015205 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000018295 0.000015214 0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007863 -0.000044455 0.000027584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009930 -0.000046607 -0.000024121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000095176 0.000023246 -0.000001628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000095174 -0.000023256 0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000009810 0.000046331 0.000024320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008018 0.000044720 -0.000027398</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.80033175"
                        y3="-1.27988227"
                        z3="0.03482119"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.51466038"
                        y3="-1.02079243"
                        z3="0.02518803"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.51523384"
                        y3="1.0295921"
                        z3="-0.00164517"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.07826823"
                        y3="0.68872062"
                        z3="-0.00365001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.07880748"
                        y3="-0.67994802"
                        z3="0.0272068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.33070771"
                        y3="1.32395434"
                        z3="-0.01561764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.33124119"
                        y3="-1.31519586"
                        z3="0.03919911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.89661593"
                        y3="-0.72573988"
                        z3="0.01871861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89718375"
                        y3="0.73451676"
                        z3="0.0048222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.30227892"
                        y3="-0.99188894"
                        z3="0.01890016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.30284945"
                        y3="1.00063177"
                        z3="0.00463971"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.43319691"
                        y3="0.43304743"
                        z3="-0.0036501"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.4337435"
                        y3="-0.42430627"
                        z3="0.02722515"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.01807007"
                        y3="-1.58294776"
                        z3="0.030291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.01864914"
                        y3="1.59170883"
                        z3="-0.0067505"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.89484028"
                        y3="0.16151018"
                        z3="0.00743536"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.89538595"
                        y3="-0.15268923"
                        z3="0.01611519"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.48618396"
                        y3="2.83180695"
                        z3="-0.0392054"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.48669694"
                        y3="-2.82304975"
                        z3="0.0628607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.49190161"
                        y3="0.4839263"
                        z3="0.00396514"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.49244778"
                        y3="-0.47510024"
                        z3="0.01958477"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.55335073"
                        y3="-1.85516237"
                        z3="0.02980706"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.55393485"
                        y3="1.8638832"
                        z3="-0.00639888"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.4437904"
                        y3="0.86264294"
                        z3="-0.01228799"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.44433002"
                        y3="-0.85391794"
                        z3="0.03588823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.88862366"
                        y3="-2.66890681"
                        z3="0.04725953"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.88921623"
                        y3="2.67766949"
                        z3="-0.0237198"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.04232024"
                        y3="3.18741864"
                        z3="0.8477204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.04848713"
                        y3="3.15900271"
                        z3="-0.93310851"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.50551006"
                        y3="3.33392248"
                        z3="-0.05046449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.04320541"
                        y3="-3.17867344"
                        z3="-0.823825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5060148"
                        y3="-3.32515798"
                        z3="0.0737227"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.04861976"
                        y3="-3.15024227"
                        z3="0.95700607"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.22678396"
                        y3="1.54633731"
                        z3="-0.01197533"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2273296"
                        y3="-1.53751094"
                        z3="0.0355284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.17743184"
                        y3="-1.66916498"
                        z3="-0.86453215"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.1812195"
                        y3="-1.64159834"
                        z3="0.91530592"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.30195737"
                        y3="-2.92908922"
                        z3="0.04698041"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.3025567"
                        y3="2.93783225"
                        z3="-0.02236788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.18110065"
                        y3="1.65115452"
                        z3="-0.89260299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.17871518"
                        y3="1.67701026"
                        z3="0.88726318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000112315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H18N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.79979"
                        y3="1.28867"
                        z3="-0.01125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.80033"
                        y3="-1.27988"
                        z3="0.03482"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.51466"
                        y3="-1.02079"
                        z3="0.02519"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.51523"
                        y3="1.02959"
                        z3="-0.00165"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.07827"
                        y3="0.68872"
                        z3="-0.00365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.07881"
                        y3="-0.67995"
                        z3="0.02721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.33071"
                        y3="1.32395"
                        z3="-0.01562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.33124"
                        y3="-1.3152"
                        z3="0.0392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.89662"
                        y3="-0.72574"
                        z3="0.01872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89718"
                        y3="0.73452"
                        z3="0.00482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.30228"
                        y3="-0.99189"
                        z3="0.0189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.30285"
                        y3="1.00063"
                        z3="0.00464"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.4332"
                        y3="0.43305"
                        z3="-0.00365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.43374"
                        y3="-0.42431"
                        z3="0.02723"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.01807"
                        y3="-1.58295"
                        z3="0.03029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.01865"
                        y3="1.59171"
                        z3="-0.00675"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.89484"
                        y3="0.16151"
                        z3="0.00744"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.89539"
                        y3="-0.15269"
                        z3="0.01612"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.48618"
                        y3="2.83181"
                        z3="-0.03921"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4867"
                        y3="-2.82305"
                        z3="0.06286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.4919"
                        y3="0.48393"
                        z3="0.00397"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.49245"
                        y3="-0.4751"
                        z3="0.01959"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.55335"
                        y3="-1.85516"
                        z3="0.02981"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.55394"
                        y3="1.86388"
                        z3="-0.0064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.44379"
                        y3="0.86264"
                        z3="-0.01229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.44433"
                        y3="-0.85392"
                        z3="0.03589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.88862"
                        y3="-2.66891"
                        z3="0.04726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.88922"
                        y3="2.67767"
                        z3="-0.02372"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.04232"
                        y3="3.18742"
                        z3="0.84772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.04849"
                        y3="3.1590"
                        z3="-0.93311"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.50551"
                        y3="3.33392"
                        z3="-0.05046"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.04321"
                        y3="-3.17867"
                        z3="-0.82383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.50602"
                        y3="-3.32516"
                        z3="0.07372"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.04862"
                        y3="-3.15024"
                        z3="0.95701"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.22678"
                        y3="1.54634"
                        z3="-0.01198"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.22733"
                        y3="-1.53751"
                        z3="0.03553"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.17743"
                        y3="-1.66917"
                        z3="-0.86453"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.18122"
                        y3="-1.6416"
                        z3="0.91531"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.30196"
                        y3="-2.92909"
                        z3="0.04698"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.30256"
                        y3="2.93783"
                        z3="-0.02237"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.1811"
                        y3="1.65116"
                        z3="-0.8926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.17872"
                        y3="1.67701"
                        z3="0.88726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 N 2 O 2"/>
               <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/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;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-7583.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=000112315-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">000112315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000846 0.000162 0.011404 0.003011</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.728891e-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">1751.1405238392</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="2.799794"
                                 y3="1.288674"
                                 z3="-0.011254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.800332"
                                 y3="-1.279882"
                                 z3="0.034821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.51466"
                                 y3="-1.020792"
                                 z3="0.025188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.515234"
                                 y3="1.029592"
                                 z3="-0.001645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.078268"
                                 y3="0.688721"
                                 z3="-0.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.078807"
                                 y3="-0.679948"
                                 z3="0.027207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.330708"
                                 y3="1.323954"
                                 z3="-0.015618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.331241"
                                 y3="-1.315196"
                                 z3="0.039199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.896616"
                                 y3="-0.72574"
                                 z3="0.018719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.897184"
                                 y3="0.734517"
                                 z3="0.004822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.302279"
                                 y3="-0.991889"
                                 z3="0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.302849"
                                 y3="1.000632"
                                 z3="0.00464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.433197"
                                 y3="0.433047"
                                 z3="-0.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.433744"
                                 y3="-0.424306"
                                 z3="0.027225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.018649"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.89484"
                                 y3="0.16151"
                                 z3="0.007435">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.895386"
                                 y3="-0.152689"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="5.486184"
                                 y3="2.831807"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.486697"
                                 y3="-2.82305"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="0.491902"
                                 y3="0.483926"
                                 z3="0.003965">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.492448"
                                 y3="-0.4751"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="7.553351"
                                 y3="-1.855162"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.553935"
                                 y3="1.863883"
                                 z3="-0.006399">
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                           <atom elementType="H"
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                           </atom>
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                                 id="a39"
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                                 y3="-2.929089"
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                           </atom>
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                                 id="a40"
                                 x3="-7.302557"
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                                 z3="-0.022368">
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                                 id="a41"
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                                 id="a42"
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                                 y3="1.67701"
                                 z3="0.887263">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.788814 9.476662 2.679889 10.880411 2.173048 8.795693 4.105653 11.057412 4.684639 11.567042 3.483281 9.682220 4.944173 7.289183 4.108925 11.737334 1.101802 6.284358 4.922853 12.148709 6.018503 12.662658 3.839551 9.417569 6.015835 12.420954 12.428015 11.205639 1.786058 0.000000 9.946654 3.860058 8.873140 5.556513 10.872643 3.293485 12.265950 2.173568 10.279412 4.541661 12.573116 4.266309 13.021466 2.905777 11.215473 4.947299 8.658403 5.207682 13.031848 1.105580 7.542804 6.237483 13.694909 5.323117 14.109851 2.840699 10.985565 6.022507 13.651693 13.773856 12.427753 1.781066 1.786173 0.000000 2.585879 4.141634 3.438882 2.790304 3.945821 4.847267 5.108768 6.251610 4.316358 4.203147 6.584465 6.552418 6.305477 6.946050 5.722817 5.245632 2.168071 2.718655 5.414283 7.193122 1.095107 2.145809 8.077780 7.787198 7.249318 8.038004 6.285264 5.239609 6.103498 6.110761 4.637288 7.892882 6.792510 7.897941 0.000000 4.141617 2.585868 2.790271 3.438881 4.847248 3.945803 6.251591 5.108752 4.203116 4.316351 6.552387 6.584456 6.946024 6.305463 5.245599 5.722809 2.718652 2.168068 7.193106 5.414268 2.145810 1.095107 7.787165 8.077771 8.037979 7.249303 5.239578 6.285255 7.892600 7.898188 6.792498 6.103794 4.637271 6.110437 3.117466 0.000000 6.196441 11.021419 5.768793 11.061689 4.806651 12.328388 4.217020 13.543495 4.471640 12.342197 2.180677 14.749977 2.864048 14.691200 3.284769 13.620046 6.601716 10.224329 5.308741 13.744087 8.028540 8.796265 1.106307 16.146044 2.770307 15.668913 3.556277 13.796348 5.574668 5.277150 6.259121 14.300587 12.825462 14.418465 8.618533 8.453843 0.000000 6.197157 11.022730 5.769542 11.063010 4.807191 12.329710 4.217409 13.544767 4.472191 12.343531 2.180845 14.751235 2.864300 14.692435 3.285150 13.621344 6.602575 10.225624 5.309017 13.745343 8.029571 8.797474 1.106317 16.147230 2.770461 15.670087 3.556692 13.797613 5.281938 5.568748 6.260939 14.412545 12.826089 14.309650 8.619503 8.455091 1.780056 0.000000 6.169472 10.236028 5.153667 10.585403 4.845955 11.600897 4.688082 12.735871 4.056093 11.783232 2.180112 14.161047 3.472933 13.962228 2.651134 13.123941 6.228184 9.607313 6.040892 12.789103 7.617570 8.171632 1.103092 15.610027 3.794847 14.891590 2.427318 13.418846 6.295994 6.292585 6.859659 13.375872 11.814643 13.383384 8.372036 7.656813 1.784578 1.784580 0.000000 10.236080 6.169474 10.585401 5.153666 11.600949 4.845963 12.735935 4.688083 11.783248 4.056094 14.161072 2.180112 13.962279 3.472934 13.123950 2.651137 9.607339 6.228186 12.789192 6.040892 8.171655 7.617575 15.610045 1.103092 14.891651 3.794847 13.418840 2.427324 13.375541 13.383899 11.814742 6.296025 6.859659 6.292549 7.656849 8.372030 16.172932 16.173984 15.739041 0.000000 11.022170 6.197077 11.062592 5.769072 12.329179 4.807173 13.544192 4.217724 12.343070 4.471861 14.750756 2.180838 14.691893 2.864765 13.620913 3.284718 10.225150 6.602260 13.744705 5.309542 8.797002 8.029224 16.146767 1.106322 15.669522 2.771339 13.797246 3.556008 14.411611 14.309312 12.825405 5.282288 6.261289 5.569734 8.454527 8.619251 16.692121 16.787981 16.173637 1.784569 0.000000 11.022060 6.196521 11.062078 5.769257 12.328993 4.806682 13.544163 4.216707 12.342658 4.471969 14.750467 2.180684 14.691805 2.863585 13.620457 3.285202 10.224840 6.602039 13.744867 5.308214 8.796776 8.028894 16.146497 1.106302 15.669558 2.769433 13.796664 3.556967 14.301075 14.419547 12.826311 5.573678 6.258774 5.276792 8.454473 8.618766 16.786578 16.693155 16.173232 1.784588 1.780055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.795936"
                                 y3="-1.293471"
                                 z3="-0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.795921"
                                 y3="1.293449"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.518215"
                                 y3="1.017186"
                                 z3="-0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.518236"
                                 y3="-1.017215"
                                 z3="0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.07633"
                                 y3="-0.697578"
                                 z3="-0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.076316"
                                 y3="0.697575"
                                 z3="0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.326726"
                                 y3="-1.336936"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.326706"
                                 y3="1.336949"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.899218"
                                 y3="0.717636"
                                 z3="-0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.899233"
                                 y3="-0.717642"
                                 z3="0.000782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.305726"
                                 y3="0.976034"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.305743"
                                 y3="-0.976007"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.43207"
                                 y3="-0.449493"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.432064"
                                 y3="0.449523"
                                 z3="-0.000389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.023419"
                                 y3="1.571317"
                                 z3="-0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.023445"
                                 y3="-1.571307"
                                 z3="0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.894603"
                                 y3="-0.163254"
                                 z3="-0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.894596"
                                 y3="0.163204"
                                 z3="0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.477362"
                                 y3="-2.845464"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.477322"
                                 y3="2.84548"
                                 z3="-0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.490637"
                                 y3="-0.481181"
                                 z3="-0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.49063"
                                 y3="0.481126"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.559564"
                                 y3="1.835353"
                                 z3="0.000792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.559595"
                                 y3="-1.835306"
                                 z3="-0.00065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.441281"
                                 y3="-0.882412"
                                 z3="0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.441268"
                                 y3="0.882459"
                                 z3="-0.001089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.897459"
                                 y3="2.657818"
                                 z3="-0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.897498"
                                 y3="-2.65781"
                                 z3="0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.031227"
                                 y3="-3.189111"
                                 z3="-0.892944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.039733"
                                 y3="-3.188238"
                                 z3="0.888102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.495087"
                                 y3="-3.344544"
                                 z3="0.004884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.03156"
                                 y3="3.189142"
                                 z3="0.892599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.495038"
                                 y3="3.344546"
                                 z3="-0.004594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.039313"
                                 y3="3.188252"
                                 z3="-0.88845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.22211"
                                 y3="-1.542855"
                                 z3="-0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.222103"
                                 y3="1.5428"
                                 z3="0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.184169"
                                 y3="1.633556"
                                 z3="0.891332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.185622"
                                 y3="1.633485"
                                 z3="-0.888723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.311618"
                                 y3="2.910219"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.311666"
                                 y3="-2.910174"
                                 z3="-0.001604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.184952"
                                 y3="-1.634286"
                                 z3="0.889556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.184895"
                                 y3="-1.632641"
                                 z3="-0.890499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7944676 0.0688479 0.0634591</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= 16290 NPrTT= 83994 LenC2= 11755 LenP2D= 36635.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.43D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</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">-1031.14284518129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.27259932787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129754146584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.38379213951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111192811644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.67026674548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.713525394032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.46621510312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.795948357642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.52874408692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062528983799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53065243656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001908349639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53070180773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049371170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53072418163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022373898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53082873456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104552930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083419185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005457288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083260938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001582467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083447839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001869013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083452910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083453224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083453227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.53083453234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1031.53083453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026546976395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.903045967067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.093827632300e+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=      250930 IEndB=      250930 NGot=   402653184 MDV=   402495347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495347 LenY=   402418730</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652484 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= 590000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.79D+03 4.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 4.13D+02 4.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.81D+00 1.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.34D-03 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.73D-07 4.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.07D-11 6.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.74D-15 5.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.61D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 612 with 129 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 337.88 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">665.570 7.567 237.516 0.008 0.004 110.562</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1189.823 12.955 506.073 0.001 -0.012 174.022</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">PT4116.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 09:01:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.83339 -18.83339 -14.01023 -14.01023 -9.99901 -9.99900 -9.96531 -9.96531 -9.94321 -9.94321 -9.93326 -9.93281 -9.93108 -9.93108 -9.92287 -9.92287 -9.91020 -9.91020 -9.90943 -9.90942 -9.89858 -9.89858 -9.89550 -9.89550 -1.02860 -1.02845 -0.85744 -0.85660 -0.79207 -0.78924 -0.75014 -0.71850 -0.71696 -0.70354 -0.67980 -0.64907 -0.63176 -0.63153 -0.62602 -0.60156 -0.55789 -0.55404 -0.55345 -0.52519 -0.52325 -0.50410 -0.47835 -0.46498 -0.45523 -0.44854 -0.42313 -0.42160 -0.41948 -0.41819 -0.40765 -0.39298 -0.38239 -0.38181 -0.37892 -0.37748 -0.37166 -0.37151 -0.36142 -0.36109 -0.35821 -0.35536 -0.34973 -0.33226 -0.33124 -0.32156 -0.32064 -0.31698 -0.30717 -0.30711 -0.30594 -0.30301 -0.29227 -0.26155 -0.24029 -0.23899 -0.22518 -0.21238 -0.21236 -0.19440</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.11496 -0.04894 -0.03204 -0.02893 -0.02845 0.00153 0.05034 0.05422 0.06891 0.08336 0.08430 0.09675 0.09879 0.10090 0.10097 0.10489 0.10836 0.11539 0.11581 0.13579 0.13954 0.14291 0.14452 0.15052 0.15468 0.15532 0.16142 0.16378 0.16855 0.17141 0.17352 0.17354 0.17603 0.18677 0.18681 0.19811 0.20336 0.20627 0.20695 0.22096 0.23705 0.23771 0.23775 0.23908 0.25353 0.25428 0.25563 0.26213 0.26315 0.26721 0.26960 0.27646 0.27899 0.28001 0.28020 0.29162 0.30159 0.30891 0.31393 0.32779 0.33026 0.33141 0.33548 0.34931 0.34945 0.35242 0.35657 0.36373 0.36802 0.36885 0.36931 0.37526 0.37680 0.37978 0.38386 0.39361 0.40193 0.40564 0.40857 0.41555 0.42537 0.42585 0.42808 0.43488 0.43932 0.44354 0.44665 0.44672 0.46599 0.46638 0.47472 0.49278 0.50639 0.50779 0.50841 0.51330 0.52043 0.54709 0.55359 0.56305 0.58432 0.60393 0.60843 0.61742 0.62846 0.62942 0.63369 0.63437 0.65234 0.67095 0.67183 0.68263 0.69610 0.73769 0.75212 0.76081 0.76442 0.76765 0.77424 0.78138 0.81471 0.82248 0.82852 0.86561 0.88461 0.88890 0.89521 0.91385 0.92956 0.93834 0.94175 0.95714 0.97029 0.97408 0.99531 1.00094 1.01196 1.03916 1.05695 1.05796 1.07139 1.07337 1.07366 1.08056 1.08512 1.08829 1.09383 1.10535 1.12569 1.12746 1.13901 1.14175 1.20916 1.22736 1.22848 1.23370 1.28299 1.29140 1.30051 1.30559 1.31764 1.39077 1.39974 1.40437 1.46217 1.50965 1.77373 1.78193 22.28575 22.35155 22.42191 22.45288 22.53952 22.54214 22.57997 22.58420 22.60561 22.62326 22.62502 22.63324 22.63364 22.66035 22.66056 22.70368 22.70612 22.73154 22.79227 22.79282 31.53479 31.54801 41.52669 41.53552</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.260386 -0.260391 -0.055943 -0.055936 0.018715 0.018717 0.347467 0.347464 0.047065 0.047066 0.496231 0.496231 -0.482111 -0.482110 -0.566352 -0.566352 0.207481 0.207474 -0.808123 -0.808124 -0.325181 -0.325175 -0.820983 -0.820983 0.235938 0.235938 0.260804 0.260804 0.234539 0.234311 0.254061 0.234529 0.254061 0.234320 0.292526 0.292528 0.230539 0.230536 0.228863 0.228863 0.230559 0.230517</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">-0.260386 -0.260391 -0.055943 -0.055936 0.018715 0.018717 0.347467 0.347464 0.047065 0.047066 0.496231 0.496231 -0.246173 -0.246172 -0.305548 -0.305547 0.207481 0.207474 -0.085212 -0.085213 -0.032655 -0.032647 -0.131045 -0.131045</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">2.64631485e-05 -7.21361354e-06 5.93753114e-05</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.65570100e+02 7.56685652e+00 2.37516477e+02 7.53973885e-03 3.83991396e-03 1.10561624e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-76.4491 -76.4265 -6.0669 -0.0010 0.0003 0.0009 4.0115 4.4196 22.9247</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        z3="-0.001645"/>
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                        x3="-8.178715"
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               <bondArray>
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                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
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                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18N2O2/c1-11-7-13(3)19-15(9-11)21-17(23-19)5-6-18-22-16-10-12(2)8-14(4)20(16)24-18/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,20,21,22,13,14,15,16,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3s5;s4s6;;;s7s11;s8s12;s9s11;s10s12;s1s3;s2s4;s7;s8;s17;s18s21;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
