<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NID04702</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">X_MUM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">displacement calc 0.5</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H25N2O3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H25N2O3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(SMD,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">solvent=Dichloromethane)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.98103"
                        y3="0.05142"
                        z3="-0.10448"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.88215"
                        y3="-0.55969"
                        z3="-0.70597"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.07002"
                        y3="-1.61399"
                        z3="-1.59878"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.38033"
                        y3="-2.01542"
                        z3="-1.82351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.46964"
                        y3="-1.3918"
                        z3="-1.19084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.2941"
                        y3="-0.32968"
                        z3="-0.31105"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19415"
                        y3="1.05434"
                        z3="0.53824"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.23945"
                        y3="-2.0892"
                        z3="-2.10501"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.57029"
                        y3="-2.83161"
                        z3="-2.51226"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.47452"
                        y3="-1.74245"
                        z3="-1.39981"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-6.12295"
                        y3="0.17031"
                        z3="0.17562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3153"
                        y3="2.00842"
                        z3="1.20135"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.73759"
                        y3="2.92518"
                        z3="2.1490"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.0253"
                        y3="1.87425"
                        z3="0.82326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.77221"
                        y3="3.72853"
                        z3="2.75308"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.78562"
                        y3="2.9983"
                        z3="2.41455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.89583"
                        y3="2.62354"
                        z3="1.42971"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.5597"
                        y3="3.56652"
                        z3="2.3988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.06156"
                        y3="4.45866"
                        z3="3.50033"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.92314"
                        y3="2.4629"
                        z3="1.13518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.34173"
                        y3="4.15722"
                        z3="2.86066"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.74556"
                        y3="0.11203"
                        z3="-0.24672"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-3.51771"
                        y3="1.07912"
                        z3="0.68518"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="0.30502"
                        y3="0.20688"
                        z3="-0.51244"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.27578"
                        y3="0.4206"
                        z3="-0.8108"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.84044"
                        y3="-1.34386"
                        z3="-1.16864"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.47951"
                        y3="-1.66071"
                        z3="-1.3847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.34336"
                        y3="-2.3086"
                        z3="-1.08727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56485"
                        y3="-1.58709"
                        z3="-2.46699"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.78201"
                        y3="-2.04616"
                        z3="-0.7361"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.07752"
                        y3="-3.02964"
                        z3="-1.25477"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.74754"
                        y3="-2.40268"
                        z3="0.74142"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.7647"
                        y3="-3.26366"
                        z3="1.24266"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.7648"
                        y3="-3.59908"
                        z3="2.59266"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.00613"
                        y3="-3.67814"
                        z3="0.58565"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.72446"
                        y3="-2.2321"
                        z3="2.9376"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.73991"
                        y3="-3.07927"
                        z3="3.44299"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.00475"
                        y3="-4.26978"
                        z3="2.98072"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.48702"
                        y3="-1.82927"
                        z3="3.5968"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.73555"
                        y3="-3.33977"
                        z3="4.49678"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.73558"
                        y3="-1.90247"
                        z3="1.5860"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.49553"
                        y3="-1.24114"
                        z3="1.18352"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.75193"
                        y3="1.24541"
                        z3="-1.90568"/>
                  <atom elementType="C"
                        id="a44"
                        x3="4.26857"
                        y3="1.16061"
                        z3="-1.87123"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.60161"
                        y3="0.13972"
                        z3="-2.07424"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.69663"
                        y3="1.82166"
                        z3="-2.63114"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.65112"
                        y3="1.46553"
                        z3="-0.89225"/>
                  <atom elementType="C"
                        id="a48"
                        x3="2.30841"
                        y3="2.69663"
                        z3="-1.6564"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.21952"
                        y3="2.78323"
                        z3="-1.57996"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.76712"
                        y3="3.1115"
                        z3="-0.75793"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.63411"
                        y3="3.30063"
                        z3="-2.50872"/>
                  <atom elementType="C"
                        id="a52"
                        x3="2.18684"
                        y3="0.75783"
                        z3="-3.2345"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.46302"
                        y3="-0.28445"
                        z3="-3.40933"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.09426"
                        y3="0.8396"
                        z3="-3.25269"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.58647"
                        y3="1.36416"
                        z3="-4.04845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
               </bondArray>
               <formula concise="C24H25N2O3Pd"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.6883999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O.C8H8O.C4H9O.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-7(9)8-5-3-2-4-6-8;1-4(2,3)5;/h1-8H;2-7H,1H2;1-3H3;/q-2;;-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,37,34,36,33,41,30,32,26;44,48,52,43,25;24/E:;(3,4)(5,6);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1;5-1;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l1.exe "./Gau-29294.inp" -scrdir="./"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=TBHP-TSH-enol-fixb-TS1-dispb.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq wb97xd/gen pseudo=read SCRF=(SMD, solvent=Dichloromethane)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-58,82=7/1,2,3</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=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">displacement calc 0.5</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 1 12 12 1 1 1 14 16 106 16 16 12 1 1 12 1 12 12 12 1 12 12 1 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 105.9032000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 1 0 0 1 1 1 2 0 0 0 0 0 1 1 0 1 0 0 0 1 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 26 27 27 27 30 30 32 32 33 33 34 34 36 36 36 37 41 43 43 43 44 44 44 48 48 48 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 25 27 43 30 28 29 30 31 32 33 41 34 35 37 38 37 39 41 40 42 44 48 52 45 46 47 49 50 51 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3938 1.3828 1.3764 1.3943 1.3978 1.3887 1.0826 1.4056 1.0847 1.3903 1.0846 1.0834 1.4568 1.3059 1.3319 1.3845 1.3509 1.3936 1.0836 1.3333 2.1618 1.3877 1.0841 1.3933 1.0807 1.0834 2.0699 2.0046 2.0686 1.4511 1.3419 1.0887 1.0881 1.5052 1.1505 1.5203 1.3995 1.3927 1.391 1.0858 1.3943 1.0854 1.3937 1.0855 1.3913 1.0855 1.0848 1.5194 1.5378 1.5241 1.0929 1.0944 1.0944 1.095 1.0908 1.0942 1.0923 1.0958 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 25 24 24 24 24 28 28 29 26 26 26 27 27 31 30 30 33 32 32 34 33 33 37 37 37 39 34 34 36 32 32 36 25 25 25 44 44 48 43 43 43 45 45 46 43 43 43 49 49 50 43 43 43 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 41 41 41 43 43 43 43 43 43 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 25 27 27 43 28 29 30 29 30 30 27 31 32 31 32 32 33 41 41 34 35 35 37 38 38 39 41 41 36 40 40 36 42 42 44 48 52 48 52 52 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">124.2873 108.0328 127.6728 120.1082 106.7724 133.1037 116.7017 121.8702 121.4221 122.0138 119.0449 118.9405 121.7297 119.1987 119.0698 115.1491 122.1518 122.6982 122.6111 122.4846 114.9041 124.1387 112.5579 123.2698 117.8464 120.4919 121.6568 118.4628 113.2928 127.5115 119.136 120.1415 120.7161 122.0077 116.6948 121.2973 119.2173 121.3522 119.4304 105.3625 141.7537 112.6071 104.9113 78.7349 99.2037 95.5275 87.1668 119.7004 110.9964 111.4034 97.0353 111.7937 112.575 112.2122 114.1806 95.7086 116.9932 104.2945 117.3357 104.0937 120.5489 119.2777 120.1312 119.7286 120.5829 119.687 120.1337 119.7303 120.1357 120.1072 120.1285 119.764 119.967 119.9842 120.0476 119.892 119.4013 120.6944 106.1826 108.6294 110.7537 109.6866 111.8394 109.6512 110.6163 109.9368 110.7105 108.426 108.6572 108.4284 111.8855 111.7873 107.9871 109.3057 107.8609 107.8466 110.5522 111.1178 109.6906 108.701 108.5617 108.1452</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">14 22 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">27 25 27 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">25 27 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">186.3705</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.6943</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.3147</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.4553</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 12 12 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 27 22 22 22 25 25 25 24 24 24 24 24 24 28 28 28 29 29 29 26 26 27 27 31 31 30 30 41 41 30 30 33 33 32 32 35 35 33 33 38 38 39 39 41 41 37 37 39 39 25 25 25 48 48 48 52 52 52 25 25 25 44 44 44 52 52 52 25 25 25 44 44 44 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 27 27 27 27 27 27 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 27 27 43 43 43 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 41 41 41 41 34 34 34 34 37 37 37 37 37 37 37 37 41 41 41 41 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 25 22 25 28 29 30 28 29 30 17 21 17 21 15 21 15 21 14 27 14 27 43 43 43 43 28 29 30 28 29 30 44 48 52 26 31 32 26 31 32 26 31 32 33 41 33 41 33 41 34 35 34 35 36 42 36 42 37 38 37 38 36 40 36 40 34 40 34 40 32 42 32 42 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">1.1232 179.8626 -177.9719 0.7676 -0.3579 179.9776 178.5549 -1.1096 -0.0078 -179.0632 -1.0172 178.1041 -179.364 -0.2427 -1.2313 -174.2279 177.2751 4.2785 0.2571 179.9215 -178.8684 0.796 0.4945 179.9998 -179.1702 0.335 -0.4403 179.2222 -179.9462 -0.2837 -172.7151 5.2352 7.4149 -174.6348 -178.5495 -3.2394 1.3295 176.6397 179.026 -0.8532 176.5993 -2.6061 -1.1366 179.658 -175.1991 -4.2692 2.7718 173.7017 -0.8918 -179.9792 178.3038 -0.7836 -2.3748 177.452 -171.8572 7.9696 2.2509 179.1269 172.1889 -10.9351 -23.2202 102.7494 -138.426 138.9182 -95.1122 23.7124 1.2411 -178.7102 -179.6769 0.3718 0.4162 -179.6315 -179.4027 0.5496 173.1748 -19.8803 0.4917 167.4367 81.1725 -88.7882 -89.9118 102.7735 -24.499 100.7801 -141.9944 158.0457 -76.6753 40.5503 -178.4442 63.6515 -56.8298 -69.2867 -172.4029 73.1038 174.463 71.3469 -43.1465 47.3011 -55.8151 -170.3084 -172.438 5.2005 46.2291 -136.1324 -68.3754 109.2631 178.7464 -0.8022 1.1281 -178.4205 -179.3201 1.9491 -1.6715 179.5977 0.0189 -179.7721 179.5715 -0.2195 -0.6194 179.7777 179.1708 -0.4321 -179.7572 -0.1546 0.0752 179.6778 1.069 179.783 -179.0981 -0.384 64.3608 -175.9239 -56.1459 -178.4389 -58.7235 61.0544 -56.5566 63.1587 -177.0633 -58.9849 63.9892 -177.5354 -174.6418 -51.6676 66.8077 62.1764 -174.8494 -56.3741 -58.0747 62.7145 -177.7609 60.1513 -179.0596 -59.5349 -177.9461 -57.157 62.3677</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <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">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 24 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000001 0.000776 0.000128</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.433656e-09</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 26 27 27 27 30 30 32 32 33 33 34 34 36 36 36 37 41 43 43 43 44 44 44 48 48 48 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 25 27 43 30 28 29 30 31 32 33 41 34 35 37 38 37 39 41 40 42 44 48 52 45 46 47 49 50 51 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3932 1.3828 1.3762 1.3938 1.3971 1.3888 1.0828 1.4058 1.0847 1.3904 1.0847 1.0835 1.4584 1.3058 1.3327 1.3856 1.3498 1.3933 1.0839 1.3327 2.249 1.3877 1.0843 1.3939 1.0835 1.0834 2.0437 2.1528 1.9969 1.484 1.4198 1.0914 1.0945 1.5237 1.1 1.5241 1.3981 1.3959 1.3916 1.0871 1.3944 1.0858 1.3921 1.086 1.3942 1.0856 1.0848 1.5234 1.5213 1.5209 1.0912 1.0936 1.0938 1.0944 1.0928 1.0933 1.0921 1.0945 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 25 24 24 24 24 28 28 29 26 26 26 27 27 31 30 30 33 32 32 34 33 33 37 37 37 39 34 34 36 32 32 36 25 25 25 44 44 48 43 43 43 45 45 46 43 43 43 49 49 50 43 43 43 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 41 41 41 43 43 43 43 43 43 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 25 27 27 43 28 29 30 29 30 30 27 31 32 31 32 32 33 41 41 34 35 35 37 38 38 39 41 41 36 40 40 36 42 42 44 48 52 48 52 52 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">124.1762 108.0122 127.805 120.297 106.7141 132.9713 116.6061 121.7526 121.6367 121.9841 119.0784 118.9368 121.7878 119.1704 119.0401 115.1374 122.2066 122.655 123.2308 122.121 114.6435 123.5229 112.9273 123.5434 117.8103 120.594 121.593 118.0793 111.2509 129.911 119.0807 120.1867 120.7304 122.3601 116.4448 121.1951 119.1068 121.318 119.5752 105.5753 140.1607 114.2338 105.0412 77.9776 105.9526 97.5612 79.3067 119.6846 111.5897 111.1553 101.8936 109.9451 110.3175 111.7371 110.1958 101.3008 112.3091 109.8163 113.071 109.5047 119.1725 121.7362 119.0886 120.5359 119.8682 119.5947 120.1466 119.7154 120.1374 120.1013 120.3201 119.5781 119.558 120.1874 120.2525 120.3429 119.7338 119.923 107.7639 103.6657 109.8803 110.8161 112.5422 111.7251 111.7455 108.6827 110.5933 108.2348 109.0921 108.4044 111.6833 111.0466 108.3042 109.6721 107.9052 108.1009 111.1706 110.8609 108.9618 109.1919 108.2571 108.3168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">14 22 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">27 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">25 27 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2593</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8679</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.7904</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 12 12 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 27 22 22 22 25 25 25 24 24 24 24 24 24 28 28 28 29 29 29 26 26 27 27 31 31 30 30 41 41 30 30 33 33 32 32 35 35 33 33 38 38 39 39 41 41 37 37 39 39 25 25 25 48 48 48 52 52 52 25 25 25 44 44 44 52 52 52 25 25 25 44 44 44 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 27 27 27 27 27 27 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 27 27 43 43 43 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 41 41 41 41 34 34 34 34 37 37 37 37 37 37 37 37 41 41 41 41 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 25 22 25 28 29 30 28 29 30 17 21 17 21 15 21 15 21 14 27 14 27 43 43 43 43 28 29 30 28 29 30 44 48 52 26 31 32 26 31 32 26 31 32 33 41 33 41 33 41 34 35 34 35 36 42 36 42 37 38 37 38 36 40 36 40 34 40 34 40 32 42 32 42 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">1.1951 179.8579 -177.933 0.7299 -0.3932 179.9583 178.5573 -1.0912 -0.0501 -179.1371 -1.0719 178.1555 -179.3215 -0.0942 -1.1301 -178.8654 177.292 -0.4433 0.2648 179.9737 -178.9636 0.7454 0.5194 -179.966 -179.1899 0.3246 -0.4516 179.1951 -179.9668 -0.3201 -174.5351 4.5675 6.2992 -174.5982 -178.0348 0.3744 1.1878 179.5969 178.4987 -0.7334 178.2377 -1.1799 -0.7706 179.8118 -177.4834 -6.4734 1.619 172.6289 -0.4211 -179.8793 178.9904 -0.4678 -1.2831 178.736 -170.3379 9.6812 5.3717 -178.0546 175.0169 -8.4094 -23.932 99.8688 -138.7971 138.5864 -97.6128 23.7213 0.7196 -179.2916 -179.8252 0.1636 0.1446 -179.8444 -179.8754 0.1356 174.6297 -17.7519 -2.9779 164.6405 85.8511 -89.3161 -85.1476 107.062 -27.6547 95.4728 -145.3621 156.4829 -80.3896 38.7755 177.5909 60.0794 -59.4585 -60.8422 -171.6044 65.764 -179.4596 69.7782 -52.8535 57.91 -52.8523 -175.4839 -173.8351 6.7748 60.6883 -118.7017 -62.1166 118.4934 -178.6453 1.7411 0.761 -178.8525 178.4305 -1.3527 -0.96 179.2568 0.0122 -179.6919 179.6268 -0.0773 -0.5914 179.9399 179.1114 -0.3573 -179.3354 0.133 0.3919 179.8603 0.3895 -179.8277 -179.8817 -0.0989 69.6339 -170.9927 -52.1054 -177.5851 -58.2117 60.6756 -51.6714 67.702 -173.4107 -59.8822 62.8808 -178.5687 -175.245 -52.482 66.0684 58.3861 -178.8508 -60.3004 -60.5529 61.1046 -179.7815 59.5373 -178.8052 -59.6913 -175.0421 -53.3845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">24</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">sdd</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4720000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="49">1 2 3 4 5 6 7 12 13 15 17 18 27 30 32 33 34 36 37 41 43 44 48 52 8 9 10 11 16 19 20 21 28 29 31 35 38 39 40 42 45 46 47 49 50 51 53 54 55</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">23 25 26 14 22</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">18</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">12.4300000 6.1707590</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">240.22904000 35.17194300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.0800000 5.8295540</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">170.41727600 28.47213300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.5100000 4.1397810</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">69.01384500 11.75086200</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">13.2700000 6.6300000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-31.92955400 -5.39821700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0532962164</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25N2O3Pd(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.980433"
                                 y3="0.057138"
                                 z3="-0.102682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.882608"
                                 y3="-0.555406"
                                 z3="-0.704639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.072233"
                                 y3="-1.609505"
                                 z3="-1.597311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.383152"
                                 y3="-2.009273"
                                 z3="-1.821426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.471383"
                                 y3="-1.384226"
                                 z3="-1.188292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.294087"
                                 y3="-0.322288"
                                 z3="-0.30864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.191984"
                                 y3="1.057805"
                                 z3="0.539175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.242498"
                                 y3="-2.085809"
                                 z3="-2.103892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.574474"
                                 y3="-2.825249"
                                 z3="-2.510048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.476803"
                                 y3="-1.733596"
                                 z3="-1.396793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-6.122069"
                                 y3="0.178787"
                                 z3="0.178378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.311606"
                                 y3="2.010796"
                                 z3="1.20184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.732296"
                                 y3="2.928141"
                                 z3="2.149637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.021953"
                                 y3="1.874954"
                                 z3="0.823178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.76562"
                                 y3="3.730287"
                                 z3="2.753241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.780113"
                                 y3="3.002614"
                                 z3="2.41566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.900409"
                                 y3="2.623089"
                                 z3="1.429169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.565927"
                                 y3="3.56655"
                                 z3="2.398362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.053691"
                                 y3="4.460827"
                                 z3="3.500585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.927375"
                                 y3="2.461122"
                                 z3="1.134185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.348922"
                                 y3="4.15627"
                                 z3="2.859846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.744954"
                                 y3="0.114888"
                                 z3="-0.245935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-3.515438"
                                 y3="1.08429"
                                 z3="0.686714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a24"
                                 x3="0.305626"
                                 y3="0.207097"
                                 z3="-0.512588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.276528"
                                 y3="0.418282"
                                 z3="-0.811849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.838766"
                                 y3="-1.346922"
                                 z3="-1.16986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.477328"
                                 y3="-1.66076"
                                 z3="-1.384837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.346232"
                                 y3="-2.307584"
                                 z3="-1.086994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.562276"
                                 y3="-1.587305"
                                 z3="-2.467164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.779625"
                                 y3="-2.047847"
                                 z3="-0.736799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.073647"
                                 y3="-3.031725"
                                 z3="-1.255558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.745375"
                                 y3="-2.404243"
                                 z3="0.740752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.761659"
                                 y3="-3.263939"
                                 z3="1.24248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.761943"
                                 y3="-3.59929"
                                 z3="2.592496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.002261"
                                 y3="-3.677482"
                                 z3="0.585835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.723503"
                                 y3="-2.234807"
                                 z3="2.936479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.738098"
                                 y3="-3.08069"
                                 z3="3.442352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.001204"
                                 y3="-4.268999"
                                 z3="2.98093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.486878"
                                 y3="-1.832919"
                                 z3="3.595316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.733887"
                                 y3="-3.341132"
                                 z3="4.496165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="2.734432"
                                 y3="-1.905262"
                                 z3="1.58486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.495052"
                                 y3="-1.244926"
                                 z3="1.182003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="2.753229"
                                 y3="1.242418"
                                 z3="-1.906985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="4.269777"
                                 y3="1.155686"
                                 z3="-1.873225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.601416"
                                 y3="0.13436"
                                 z3="-2.076327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.698336"
                                 y3="1.816142"
                                 z3="-2.633353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.653161"
                                 y3="1.460159"
                                 z3="-0.894434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="2.311679"
                                 y3="2.694218"
                                 z3="-1.657584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.222945"
                                 y3="2.782222"
                                 z3="-1.580657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.771332"
                                 y3="3.108553"
                                 z3="-0.759339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.637765"
                                 y3="3.297762"
                                 z3="-2.510076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="2.186923"
                                 y3="0.755504"
                                 z3="-3.235529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.461679"
                                 y3="-0.287137"
                                 z3="-3.410431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.094432"
                                 y3="0.838668"
                                 z3="-3.253229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.586957"
                                 y3="1.361273"
                                 z3="-4.049691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H25N2O3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.6883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O.C8H8O.C4H9O.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-7(9)8-5-3-2-4-6-8;1-4(2,3)5;/h1-8H;2-7H,1H2;1-3H3;/q-2;;-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,37,34,36,33,41,30,32,26;44,48,52,43,25;24/E:;(3,4)(5,6);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.1;5-1;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1700066 0.1215884 0.1088373</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.39666 -19.35108 -19.34456 -14.53233 -14.52637 -10.45143 -10.39457 -10.39153 -10.38034 -10.37330 -10.37021 -10.36840 -10.34810 -10.34668 -10.33893 -10.32979 -10.32884 -10.32367 -10.32102 -10.31682 -10.31520 -10.30745 -10.30557 -10.30468 -10.30369 -10.30286 -10.29538 -10.28398 -10.28382 -3.59983 -2.28308 -2.27976 -2.24420 -1.29447 -1.17221 -1.11352 -1.10959 -1.08444 -0.99189 -0.96732 -0.94457 -0.93262 -0.89784 -0.88282 -0.88150 -0.87190 -0.85303 -0.82919 -0.79745 -0.79648 -0.79418 -0.78203 -0.74770 -0.73988 -0.73048 -0.72604 -0.70429 -0.67533 -0.66867 -0.65923 -0.64357 -0.63032 -0.62537 -0.62055 -0.61186 -0.59832 -0.59447 -0.57737 -0.56889 -0.56363 -0.56061 -0.55438 -0.55016 -0.54705 -0.54422 -0.54174 -0.53759 -0.53416 -0.52737 -0.51800 -0.51213 -0.50840 -0.49966 -0.49290 -0.48843 -0.48435 -0.47940 -0.47377 -0.47006 -0.46794 -0.46521 -0.45973 -0.45529 -0.45382 -0.44958 -0.44404 -0.43839 -0.42800 -0.41599 -0.40660 -0.40508 -0.39407 -0.38970 -0.37547 -0.37408 -0.36103 -0.35499 -0.34619 -0.33782 -0.33280 -0.32925 -0.32341</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="482">-0.07958 -0.03833 0.00916 0.00954 0.04287 0.04537 0.05108 0.05571 0.05867 0.07109 0.07513 0.07809 0.09544 0.13798 0.14650 0.15136 0.15903 0.16555 0.16914 0.17688 0.18502 0.18820 0.19029 0.19481 0.19986 0.20369 0.20723 0.21253 0.21483 0.21761 0.22204 0.22313 0.23247 0.23542 0.23864 0.24095 0.24353 0.24657 0.24968 0.25472 0.25636 0.25897 0.26446 0.26616 0.26860 0.27072 0.27409 0.27778 0.28380 0.28592 0.28772 0.29283 0.29431 0.29935 0.30367 0.30754 0.30923 0.31292 0.32262 0.32670 0.33130 0.33406 0.33739 0.34039 0.34501 0.35303 0.35588 0.36029 0.36270 0.37424 0.37765 0.38079 0.38187 0.39414 0.39508 0.39927 0.40896 0.41161 0.41745 0.42242 0.43213 0.44380 0.44742 0.45486 0.46017 0.46898 0.47723 0.48102 0.49119 0.51201 0.51848 0.53214 0.53554 0.55407 0.57776 0.59135 0.59931 0.60131 0.60757 0.60799 0.62114 0.62611 0.63457 0.63704 0.64322 0.64867 0.65166 0.65422 0.65874 0.66910 0.67190 0.67385 0.67660 0.67757 0.68583 0.69003 0.69200 0.69640 0.69767 0.70372 0.70819 0.71219 0.71795 0.72894 0.73121 0.74009 0.74485 0.75508 0.75811 0.76845 0.77822 0.78086 0.78752 0.79560 0.80424 0.80664 0.80935 0.82453 0.82538 0.83972 0.85291 0.85599 0.86136 0.87189 0.87607 0.88674 0.88938 0.89167 0.89508 0.89907 0.89969 0.90316 0.91116 0.91588 0.91801 0.92184 0.92416 0.92674 0.92822 0.93364 0.93969 0.94776 0.95103 0.95217 0.95954 0.96208 0.97063 0.97432 0.98133 0.98658 0.99065 0.99962 1.01127 1.01352 1.01717 1.02439 1.03062 1.03755 1.04176 1.04409 1.05793 1.06225 1.06378 1.06713 1.07200 1.08309 1.08659 1.09467 1.10159 1.11029 1.12260 1.12445 1.13016 1.13795 1.14430 1.15706 1.15998 1.17763 1.18409 1.19188 1.19329 1.20632 1.21220 1.21580 1.22116 1.22530 1.23311 1.23480 1.24570 1.25364 1.26306 1.26670 1.27185 1.28521 1.28915 1.29855 1.29952 1.30528 1.31599 1.32724 1.33455 1.34190 1.35735 1.36365 1.37095 1.37657 1.38465 1.38976 1.40802 1.41010 1.41142 1.42799 1.43277 1.43748 1.44197 1.44985 1.45539 1.45778 1.46301 1.47008 1.47470 1.47629 1.48510 1.49342 1.50196 1.50410 1.51996 1.52449 1.53261 1.54431 1.55302 1.55993 1.58175 1.59156 1.60842 1.61074 1.62684 1.62868 1.64855 1.67618 1.68326 1.68916 1.71063 1.72262 1.74569 1.77051 1.80436 1.81977 1.83200 1.83827 1.85138 1.85290 1.86016 1.86573 1.87551 1.88212 1.89100 1.89966 1.90605 1.91109 1.91425 1.92544 1.92914 1.93606 1.94414 1.95289 1.95866 1.96736 1.97927 1.98124 1.98506 1.99075 1.99351 1.99554 2.00356 2.00565 2.01565 2.02326 2.02728 2.03121 2.03977 2.05003 2.05248 2.05873 2.06196 2.06644 2.07409 2.07961 2.08498 2.08828 2.09464 2.11198 2.11636 2.12297 2.13419 2.14048 2.14411 2.15113 2.15313 2.15948 2.16838 2.18473 2.18602 2.19246 2.19990 2.20063 2.20595 2.20932 2.22061 2.22610 2.23458 2.24608 2.25133 2.26213 2.27474 2.28279 2.28721 2.28877 2.30139 2.31067 2.31346 2.32320 2.34729 2.35578 2.36131 2.36667 2.37093 2.37743 2.38433 2.39042 2.39736 2.39926 2.42537 2.42807 2.43323 2.44946 2.45425 2.45906 2.46227 2.46425 2.46784 2.47278 2.48302 2.48634 2.48873 2.49883 2.50496 2.50994 2.51417 2.52387 2.53395 2.53499 2.53983 2.54318 2.55544 2.57268 2.57834 2.58563 2.59023 2.60333 2.61157 2.61747 2.63332 2.64402 2.64772 2.65116 2.66848 2.67425 2.68422 2.68849 2.68911 2.69247 2.70112 2.70561 2.71349 2.71830 2.72198 2.72457 2.72744 2.73408 2.74148 2.75284 2.75759 2.76120 2.76545 2.77602 2.78365 2.79622 2.80885 2.81343 2.81840 2.82053 2.82957 2.83073 2.83884 2.84021 2.84516 2.85670 2.87707 2.88126 2.89122 2.90054 2.91553 2.92972 2.93329 2.95458 2.96415 2.97387 2.98621 2.99537 2.99709 3.00464 3.01472 3.04206 3.05640 3.06996 3.07950 3.08797 3.10458 3.14013 3.16464 3.19161 3.20049 3.22876 3.23278 3.27185 3.28879 3.30211 3.31070 3.32244 3.32896 3.33794 3.34082 3.35602 3.36349 3.36454 3.37345 3.40619 3.42710 3.43616 3.44378 3.45602 3.49992 3.51180 3.53341 3.53540 3.54388 3.54628 3.55935 3.58834 3.60236 3.61467 3.62167 3.62866 3.63403 3.96689 3.97327 4.02354 40.48343 40.94227 41.20311 52.50261</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6771 4.9768 1.5001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.3235 -138.7713 -154.6435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.9367 -0.9740 21.3897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5893 5.1415 -10.7307 11.9367 -0.9740 21.3897</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-163.1695 88.0261 10.6935 -3.6698 19.5295 -28.2675 26.9482 39.4763 49.5213 -43.7514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6261.1138 -4248.8692 -3166.3514 287.5551 80.3996 93.1179 355.0692 -43.6731 76.8689 -1900.1565 -1677.4499 -957.9716 138.2470 -51.9555 21.2652</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25N2O3Pd(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.977839"
                                 y3="-0.090666"
                                 z3="-0.236092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.840789"
                                 y3="-0.782642"
                                 z3="-0.647685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.959659"
                                 y3="-2.027068"
                                 z3="-1.264031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.246889"
                                 y3="-2.526299"
                                 z3="-1.41433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.377261"
                                 y3="-1.815509"
                                 z3="-0.974735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.26895"
                                 y3="-0.566371"
                                 z3="-0.373682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.246215"
                                 y3="1.111586"
                                 z3="0.18586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.094074"
                                 y3="-2.571868"
                                 z3="-1.619574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.385853"
                                 y3="-3.49159"
                                 z3="-1.889255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.361676"
                                 y3="-2.248879"
                                 z3="-1.114703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-6.131267"
                                 y3="-0.00079"
                                 z3="-0.041231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.431751"
                                 y3="2.243936"
                                 z3="0.611592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.944107"
                                 y3="3.350841"
                                 z3="1.268994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.123734"
                                 y3="2.091769"
                                 z3="0.315198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.051391"
                                 y3="4.348573"
                                 z3="1.654925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.00463"
                                 y3="3.424982"
                                 z3="1.480371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.722687"
                                 y3="3.044677"
                                 z3="0.704612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.298762"
                                 y3="4.190216"
                                 z3="1.376246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.410382"
                                 y3="5.230567"
                                 z3="2.173484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.768811"
                                 y3="2.885542"
                                 z3="0.471566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.025865"
                                 y3="4.937802"
                                 z3="1.669927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.744478"
                                 y3="0.026845"
                                 z3="-0.340049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-3.574683"
                                 y3="1.114758"
                                 z3="0.291588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a24"
                                 x3="0.292268"
                                 y3="0.040656"
                                 z3="-0.508176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.415857"
                                 y3="-0.039156"
                                 z3="-0.852601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.900797"
                                 y3="-1.407486"
                                 z3="-0.702767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.543067"
                                 y3="-1.915007"
                                 z3="-0.824676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.256387"
                                 y3="-2.501407"
                                 z3="-0.368498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.605248"
                                 y3="-2.137226"
                                 z3="-1.894616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.865122"
                                 y3="-2.180916"
                                 z3="-0.115336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.207661"
                                 y3="-3.20273"
                                 z3="-0.335765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.782765"
                                 y3="-1.986315"
                                 z3="1.394053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.899856"
                                 y3="-2.776702"
                                 z3="2.135898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.781266"
                                 y3="-2.603661"
                                 z3="3.511583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.304677"
                                 y3="-3.537503"
                                 z3="1.637216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.43447"
                                 y3="-0.854967"
                                 z3="3.432186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.544877"
                                 y3="-1.636524"
                                 z3="4.164125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.095045"
                                 y3="-3.228295"
                                 z3="4.075454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.041375"
                                 y3="-0.106556"
                                 z3="3.933073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.452175"
                                 y3="-1.500304"
                                 z3="5.23716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="2.556772"
                                 y3="-1.030716"
                                 z3="2.054476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.254043"
                                 y3="-0.420061"
                                 z3="1.490849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="2.973767"
                                 y3="0.478866"
                                 z3="-2.126484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="4.489835"
                                 y3="0.346048"
                                 z3="-2.057983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.806373"
                                 y3="-0.697572"
                                 z3="-2.096088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.926218"
                                 y3="0.867486"
                                 z3="-2.914486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.875121"
                                 y3="0.803555"
                                 z3="-1.142236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="2.558991"
                                 y3="1.942494"
                                 z3="-2.131664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.470928"
                                 y3="2.054551"
                                 z3="-2.096274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.011727"
                                 y3="2.481669"
                                 z3="-1.295859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.913613"
                                 y3="2.396584"
                                 z3="-3.06081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="2.374399"
                                 y3="-0.28029"
                                 z3="-3.300217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.605561"
                                 y3="-1.345979"
                                 z3="-3.240072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.288377"
                                 y3="-0.149136"
                                 z3="-3.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.798129"
                                 y3="0.110274"
                                 z3="-4.229674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25N2O3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.6883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O.C12H17O2.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-10(13-14-12(2,3)4)11-8-6-5-7-9-11;/h1-8H;5-10H,1H2,2-4H3;/q-2;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,44,48,52,37,34,36,33,41,30,32,43,26,25;24/E:;(2,3,4)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,5.3,6.3,7.3,8.3,9.3,11.3;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdO3OCHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;s25;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1732801 0.1194746 0.1101431</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 622 622 622 622 622 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 624 624 624 624 624 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84009768e+00 1.95802398e+00 5.90200425e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 1 6 6 1 1 1 7 8 46 8 8 6 1 1 6 1 6 6 6 1 6 6 1 1 1 6 1 6 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055425 -0.000104975 -0.000019102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005644 -0.000247293 -0.000277330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047313 0.000032910 -0.000023504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000790 0.000035232 0.000028852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002881 0.000017419 0.000010747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003215 -0.000013286 -0.000006224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067381 0.000174435 0.000212141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087268 0.000023115 0.000046503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004687 0.000001543 0.000015257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002428 0.000005717 0.000014382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010769 0.000003303 0.000017015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000485744 0.000308842 0.000149652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105123 0.000007481 0.000004252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142088 0.001718012 0.001935668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021787 -0.000005416 0.000010620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003149 0.000031821 0.000032471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189262 0.001073137 0.001345771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060670 0.000128036 0.000079342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009057 -0.000006469 -0.000001764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001303598 -0.000473647 -0.000565984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016714 0.000024733 0.000044987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051653 0.000679766 -0.000920151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438825 -0.000055873 0.000011643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009613823 -0.006920976 -0.002586551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001646027 -0.024286933 -0.004357072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188634 0.029833089 0.005093398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298367 0.014313385 0.006811895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709066 0.000235521 -0.000079935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000975985 0.000309155 -0.002353664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190738 -0.027863809 -0.006959147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003735808 0.011954508 0.000999054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304784 0.004137231 -0.001934659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269584 0.002429215 0.000649924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079721 0.000114622 0.000376552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065341 -0.000147356 -0.000357424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372874 -0.000804296 0.001682467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508488 0.000236846 0.000789263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108528 -0.000153983 0.000215120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192806 -0.000152211 0.000333699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008948 -0.000047442 0.000102140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528111 0.001306170 0.001922456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273785 -0.000233327 -0.000128555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002457995 -0.001882377 -0.003694908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004819638 -0.000809115 -0.001084047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284146 0.000552526 -0.000091331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161759 -0.000174722 0.000279034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435971 0.000080314 -0.000161238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633895 -0.002978050 0.002953654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359832 -0.000506354 -0.000161762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715983 0.000052001 0.000903236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270982 -0.001144397 0.000093936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482186 -0.002617955 -0.000358904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063433 0.000395105 -0.000233727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419069 0.000302051 0.000609896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000819375 0.001113026 -0.001418045</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029833089</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004338245</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772776257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772824449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1392.17772828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.303870233835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.735788752564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.766031281020e+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">NGot=  8589934592 LenX=  8589111700 LenY=  8588715430</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT338203.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-30T16:30:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C C C H H H H C C N C H C C H H H N O Pd O O C H H C H C C C H C C H H H C H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">0.291157 0.253316 -0.152864 -0.154102 -0.152452 -0.175891 0.559284 0.190337 0.174498 0.177324 0.200389 0.251752 -0.135829 -0.564657 -0.117238 0.219723 0.083240 -0.139376 0.204071 0.204484 0.201987 -0.905882 -0.453296 0.453233 0.026529 -0.370887 -0.339900 0.156883 0.185507 0.038529 0.262636 0.051401 -0.157332 -0.153331 0.159457 -0.156685 -0.142985 0.157377 0.156670 0.154808 -0.136961 0.176466 0.208759 -0.389391 0.163066 0.138767 0.147401 -0.406262 0.173628 0.146012 0.163550 -0.396923 0.161772 0.163913 0.144317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.39513 -19.38050 -19.35476 -14.53246 -14.51811 -10.44979 -10.39123 -10.39052 -10.37875 -10.37094 -10.37011 -10.36714 -10.34581 -10.34427 -10.33679 -10.32914 -10.32795 -10.32296 -10.32034 -10.31524 -10.30778 -10.30464 -10.30415 -10.30389 -10.30280 -10.30207 -10.29565 -10.28930 -10.28855 -3.58835 -2.27297 -2.26700 -2.23486 -1.29299 -1.25816 -1.10805 -1.08289 -1.06857 -0.99083 -0.96564 -0.94161 -0.92984 -0.91037 -0.88163 -0.87982 -0.87039 -0.85068 -0.82713 -0.80294 -0.79879 -0.79455 -0.77913 -0.74540 -0.73942 -0.73238 -0.72495 -0.70475 -0.69341 -0.67064 -0.66542 -0.64267 -0.62960 -0.62597 -0.62380 -0.60883 -0.60475 -0.59427 -0.59194 -0.57557 -0.56590 -0.55829 -0.55499 -0.54697 -0.54459 -0.53980 -0.53728 -0.53426 -0.53206 -0.52562 -0.52374 -0.51256 -0.50911 -0.49890 -0.49183 -0.48568 -0.48322 -0.47762 -0.47316 -0.47160 -0.46974 -0.46717 -0.46192 -0.45903 -0.45740 -0.45130 -0.44673 -0.43520 -0.42738 -0.42344 -0.41770 -0.40902 -0.39218 -0.38817 -0.37961 -0.37029 -0.35294 -0.35063 -0.34436 -0.33631 -0.33386 -0.32692 -0.31990</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="482">-0.03603 0.00518 0.01251 0.04296 0.04526 0.05261 0.05413 0.05658 0.06624 0.07275 0.07518 0.07772 0.09703 0.13700 0.14675 0.14998 0.16248 0.16647 0.16813 0.17665 0.18107 0.18758 0.19132 0.19539 0.20164 0.20599 0.20759 0.21023 0.21557 0.21931 0.22125 0.22663 0.22945 0.23508 0.23629 0.24030 0.24364 0.24619 0.24792 0.24968 0.25683 0.25727 0.25944 0.26414 0.26642 0.26795 0.27085 0.27579 0.27704 0.28369 0.28599 0.28957 0.29442 0.29984 0.30217 0.30288 0.30980 0.31277 0.32121 0.32640 0.32764 0.33561 0.33674 0.33912 0.34139 0.35144 0.35355 0.36043 0.36068 0.37236 0.37824 0.37850 0.38458 0.38906 0.39609 0.40683 0.40891 0.40952 0.42343 0.42621 0.43376 0.43800 0.44196 0.45711 0.46057 0.46905 0.47739 0.48254 0.48723 0.49665 0.52318 0.52764 0.54068 0.56113 0.57761 0.59398 0.59910 0.60137 0.60290 0.61259 0.61984 0.62543 0.63045 0.63989 0.64352 0.65032 0.65216 0.65739 0.65905 0.66603 0.66900 0.67203 0.67784 0.68047 0.69010 0.69279 0.69511 0.69666 0.70089 0.70476 0.70862 0.71396 0.71754 0.73029 0.73505 0.74142 0.74922 0.75934 0.76316 0.77311 0.78032 0.78448 0.78698 0.79498 0.80204 0.80593 0.81033 0.81823 0.82387 0.84262 0.85432 0.85931 0.86496 0.86912 0.87795 0.88221 0.88937 0.89355 0.89507 0.89771 0.89963 0.90437 0.90719 0.91221 0.91563 0.92148 0.92178 0.92737 0.92847 0.93568 0.93819 0.94226 0.94673 0.94955 0.95079 0.95860 0.97211 0.97419 0.97889 0.98162 0.98663 0.99241 0.99932 1.00624 1.01556 1.01944 1.03034 1.03584 1.03685 1.04318 1.04805 1.05537 1.06618 1.06883 1.07578 1.08719 1.08863 1.09025 1.09796 1.11361 1.11734 1.12014 1.12523 1.13304 1.13828 1.14927 1.15159 1.17136 1.17691 1.18743 1.19075 1.19771 1.20153 1.21519 1.21937 1.22575 1.23121 1.23622 1.24701 1.25666 1.26051 1.27115 1.27671 1.28241 1.29042 1.29673 1.30307 1.31464 1.32190 1.32623 1.33471 1.34495 1.35579 1.36476 1.36645 1.37887 1.38321 1.40091 1.40675 1.40721 1.41394 1.42567 1.43146 1.43508 1.44628 1.45126 1.45520 1.46165 1.46676 1.46967 1.47423 1.48904 1.49518 1.50079 1.50475 1.51220 1.52210 1.53711 1.54165 1.55419 1.56572 1.57383 1.58397 1.59593 1.60664 1.62184 1.62474 1.63502 1.65153 1.66913 1.68191 1.70168 1.73298 1.75373 1.76696 1.78455 1.80380 1.82777 1.84416 1.85195 1.85788 1.86232 1.86460 1.87654 1.87771 1.88091 1.89318 1.89886 1.90998 1.91227 1.92153 1.92784 1.93247 1.94033 1.95036 1.95265 1.95571 1.96781 1.97596 1.97822 1.98536 1.98807 1.99086 1.99535 1.99941 2.00497 2.01186 2.01840 2.03167 2.03472 2.03851 2.05004 2.05743 2.06009 2.06252 2.06763 2.07336 2.08090 2.08335 2.08820 2.09623 2.10486 2.12029 2.12602 2.13164 2.14044 2.14457 2.15169 2.16021 2.16598 2.17130 2.18234 2.18701 2.19104 2.19972 2.20548 2.20834 2.22490 2.22877 2.23917 2.24207 2.25245 2.26108 2.26966 2.27861 2.28493 2.28736 2.30208 2.30925 2.31202 2.33934 2.34461 2.34967 2.35709 2.36043 2.37100 2.37657 2.38600 2.39602 2.40357 2.40860 2.41703 2.42345 2.43224 2.44239 2.45152 2.45558 2.45834 2.46314 2.46566 2.46773 2.47606 2.47789 2.48680 2.49372 2.50056 2.51252 2.51302 2.51872 2.52355 2.53135 2.53532 2.53883 2.54308 2.56473 2.57413 2.57808 2.58386 2.58949 2.60359 2.61265 2.62495 2.63582 2.63896 2.64451 2.65399 2.66447 2.67902 2.68668 2.68963 2.69077 2.69407 2.70064 2.71022 2.71657 2.72083 2.72234 2.72910 2.73144 2.73494 2.74197 2.75398 2.75844 2.76665 2.77113 2.77787 2.78651 2.79657 2.81161 2.81597 2.81698 2.81899 2.82172 2.82994 2.83573 2.84158 2.86358 2.86891 2.87232 2.90127 2.90533 2.90853 2.91754 2.93493 2.94499 2.96244 2.96692 2.98618 2.99055 2.99796 3.00445 3.01009 3.04465 3.05519 3.07262 3.08518 3.08649 3.11642 3.14116 3.14794 3.17732 3.19893 3.20833 3.23250 3.27158 3.27779 3.29150 3.30333 3.31573 3.32283 3.33574 3.34247 3.35133 3.36121 3.36378 3.36966 3.37858 3.41591 3.42952 3.44073 3.44653 3.46056 3.50165 3.53035 3.53521 3.54132 3.54539 3.55572 3.56600 3.58969 3.60147 3.61654 3.62076 3.62826 3.63400 3.96774 3.97382 4.02046 40.48538 40.92182 41.19436 52.49808</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C C C H H H H C C N C H C C H H H N O Pd O O C H H C H C C C H C C H H H C H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">0.293347 0.253272 -0.151307 -0.155099 -0.152264 -0.177102 0.562967 0.190907 0.174012 0.176656 0.199760 0.240083 -0.137669 -0.548924 -0.118816 0.217239 0.080410 -0.139264 0.201825 0.194441 0.199066 -0.906557 -0.451746 0.378611 0.226873 -0.421638 -0.351879 0.157484 0.178012 0.060745 0.200598 0.039387 -0.161150 -0.150159 0.156223 -0.161200 -0.145050 0.155990 0.155614 0.153678 -0.126348 0.172793 0.192725 -0.391401 0.166166 0.147572 0.152667 -0.411395 0.176140 0.153408 0.166099 -0.403019 0.164731 0.169116 0.153373</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.38292988e+00 2.19140307e+00 -3.60144305e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5151 5.5700 -0.9154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6497</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.2775 -131.1247 -164.0229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1790 -8.1235 16.0158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1976 12.3503 -20.5479 11.1790 -8.1235 16.0158</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-142.6909 122.4305 -16.8403 -30.1618 13.8588 -56.3277 45.1383 16.6494 34.9850 -29.1422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6345.7514 -3549.2800 -3252.2926 311.2684 -66.7681 12.0941 404.4295 -120.1574 -35.4606 -1790.6532 -1775.5890 -1175.0747 155.1606 -58.3257 55.9208</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        y3="1.90512016"
                        z3="0.94045016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.89227003"
                        y3="3.66752991"
                        z3="2.93423335"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.87201622"
                        y3="2.85625285"
                        z3="2.58628767"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.80877366"
                        y3="2.69045974"
                        z3="1.55496731"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.44065326"
                        y3="3.58712223"
                        z3="2.5567397"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2081944"
                        y3="4.35777522"
                        z3="3.70847139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8399712"
                        y3="2.59849514"
                        z3="1.2353046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19677134"
                        y3="4.2061928"
                        z3="3.02455232"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.77002461"
                        y3="0.14503712"
                        z3="-0.22158853"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-3.54580159"
                        y3="1.01163687"
                        z3="0.79221207"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="0.25739896"
                        y3="0.18959095"
                        z3="-0.47527948"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.36183038"
                        y3="0.19662465"
                        z3="-0.92909494"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.8210182"
                        y3="-1.1584586"
                        z3="-1.21691692"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.44913303"
                        y3="-1.58463618"
                        z3="-1.3714073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.34332955"
                        y3="-2.2730681"
                        z3="-1.07281804"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.46016678"
                        y3="-1.47787465"
                        z3="-2.46067303"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.79392979"
                        y3="-2.06238381"
                        z3="-0.8375727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.10299316"
                        y3="-2.97491598"
                        z3="-1.36841195"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.7809753"
                        y3="-2.32650646"
                        z3="0.66341992"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.91270994"
                        y3="-3.29412366"
                        z3="1.17762539"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.85732582"
                        y3="-3.53857173"
                        z3="2.54645443"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.27925206"
                        y3="-3.8658257"
                        z3="0.50410657"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.54555077"
                        y3="-1.86126941"
                        z3="2.91233813"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.67038818"
                        y3="-2.81744008"
                        z3="3.42004852"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.18170249"
                        y3="-4.29668812"
                        z3="2.9309155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.19052918"
                        y3="-1.30215797"
                        z3="3.58370856"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.62701552"
                        y3="-3.00691786"
                        z3="4.48811694"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.60449237"
                        y3="-1.61883434"
                        z3="1.54059427"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.29084095"
                        y3="-0.87423422"
                        z3="1.15167445"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.87634693"
                        y3="1.06614197"
                        z3="-2.0161094"/>
                  <atom elementType="C"
                        id="a44"
                        x3="4.39048522"
                        y3="0.9049298"
                        z3="-2.0629286"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.68090185"
                        y3="-0.08260273"
                        z3="-2.42518256"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.80161844"
                        y3="1.65422895"
                        z3="-2.74516351"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.82520086"
                        y3="1.064614"
                        z3="-1.0720327"/>
                  <atom elementType="C"
                        id="a48"
                        x3="2.49565269"
                        y3="2.46834115"
                        z3="-1.56535104"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.41299188"
                        y3="2.57477088"
                        z3="-1.44615186"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.99619177"
                        y3="2.72920737"
                        z3="-0.62958537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.82044773"
                        y3="3.17580793"
                        z3="-2.3329871"/>
                  <atom elementType="C"
                        id="a52"
                        x3="2.20975838"
                        y3="0.69757357"
                        z3="-3.33255352"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.41861029"
                        y3="-0.33956248"
                        z3="-3.60361844"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.12654271"
                        y3="0.84330824"
                        z3="-3.27514684"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.60209832"
                        y3="1.34386884"
                        z3="-4.12271197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.6883999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O.C12H17O2.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-10(13-14-12(2,3)4)11-8-6-5-7-9-11;/h1-8H;5-10H,1H2,2-4H3;/q-2;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,44,48,52,37,34,36,33,41,30,32,43,26,25;24/E:;(2,3,4)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,5.3,6.3,7.3,8.3,9.3,11.3;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdO3OCHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;s25;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NID04702</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">X_MUM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">displacement calc 0.5</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H25N2O3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/ChkBas</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.977839"
                        y3="-0.090666"
                        z3="-0.236092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.840789"
                        y3="-0.782642"
                        z3="-0.647685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.959659"
                        y3="-2.027068"
                        z3="-1.264031">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.246889"
                        y3="-2.526299"
                        z3="-1.41433">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.377261"
                        y3="-1.815509"
                        z3="-0.974735">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.26895"
                        y3="-0.566371"
                        z3="-0.373682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.246215"
                        y3="1.111586"
                        z3="0.18586">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.094074"
                        y3="-2.571868"
                        z3="-1.619574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.385853"
                        y3="-3.49159"
                        z3="-1.889255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.361676"
                        y3="-2.248879"
                        z3="-1.114703">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-6.131267"
                        y3="-0.00079"
                        z3="-0.041231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.431751"
                        y3="2.243936"
                        z3="0.611592">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.944107"
                        y3="3.350841"
                        z3="1.268994">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.123734"
                        y3="2.091769"
                        z3="0.315198">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.051391"
                        y3="4.348573"
                        z3="1.654925">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.00463"
                        y3="3.424982"
                        z3="1.480371">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="0.722687"
                        y3="3.044677"
                        z3="0.704612">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="0.298762"
                        y3="4.190216"
                        z3="1.376246">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.410382"
                        y3="5.230567"
                        z3="2.173484">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.768811"
                        y3="2.885542"
                        z3="0.471566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.025865"
                        y3="4.937802"
                        z3="1.669927">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.744478"
                        y3="0.026845"
                        z3="-0.340049">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="-3.574683"
                        y3="1.114758"
                        z3="0.291588">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Pd"
                        id="a24"
                        x3="0.292268"
                        y3="0.040656"
                        z3="-0.508176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a25"
                        x3="2.415857"
                        y3="-0.039156"
                        z3="-0.852601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a26"
                        x3="2.900797"
                        y3="-1.407486"
                        z3="-0.702767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.543067"
                        y3="-1.915007"
                        z3="-0.824676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.256387"
                        y3="-2.501407"
                        z3="-0.368498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="0.605248"
                        y3="-2.137226"
                        z3="-1.894616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="1.865122"
                        y3="-2.180916"
                        z3="-0.115336">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="2.207661"
                        y3="-3.20273"
                        z3="-0.335765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="1.782765"
                        y3="-1.986315"
                        z3="1.394053">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="0.899856"
                        y3="-2.776702"
                        z3="2.135898">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="0.781266"
                        y3="-2.603661"
                        z3="3.511583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.304677"
                        y3="-3.537503"
                        z3="1.637216">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="2.43447"
                        y3="-0.854967"
                        z3="3.432186">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="1.544877"
                        y3="-1.636524"
                        z3="4.164125">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="0.095045"
                        y3="-3.228295"
                        z3="4.075454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="3.041375"
                        y3="-0.106556"
                        z3="3.933073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="1.452175"
                        y3="-1.500304"
                        z3="5.23716">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="2.556772"
                        y3="-1.030716"
                        z3="2.054476">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="3.254043"
                        y3="-0.420061"
                        z3="1.490849">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a43"
                        x3="2.973767"
                        y3="0.478866"
                        z3="-2.126484">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a44"
                        x3="4.489835"
                        y3="0.346048"
                        z3="-2.057983">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="4.806373"
                        y3="-0.697572"
                        z3="-2.096088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="4.926218"
                        y3="0.867486"
                        z3="-2.914486">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="4.875121"
                        y3="0.803555"
                        z3="-1.142236">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a48"
                        x3="2.558991"
                        y3="1.942494"
                        z3="-2.131664">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="1.470928"
                        y3="2.054551"
                        z3="-2.096274">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="3.011727"
                        y3="2.481669"
                        z3="-1.295859">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="2.913613"
                        y3="2.396584"
                        z3="-3.06081">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a52"
                        x3="2.374399"
                        y3="-0.28029"
                        z3="-3.300217">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="2.605561"
                        y3="-1.345979"
                        z3="-3.240072">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.288377"
                        y3="-0.149136"
                        z3="-3.3355">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.798129"
                        y3="0.110274"
                        z3="-4.229674">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25N2O3Pd"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.6883999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O.C12H17O2.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-10(13-14-12(2,3)4)11-8-6-5-7-9-11;/h1-8H;5-10H,1H2,2-4H3;/q-2;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,44,48,52,37,34,36,33,41,30,32,43,26,25;24/E:;(2,3,4)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,5.3,6.3,7.3,8.3,9.3,11.3;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdO3OCHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;s25;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">displacement calc 0.5</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 1 12 12 1 1 1 14 16 106 16 16 12 1 1 12 1 12 12 12 1 12 12 1 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 105.9032000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 1 0 0 1 1 1 2 0 0 0 0 0 1 1 0 1 0 0 0 1 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 237.3600000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TBHP-TSH-enol-fixb-TS1-dispb.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 26 27 27 27 30 30 32 32 33 33 34 34 36 36 36 37 41 43 43 43 44 44 44 48 48 48 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 25 27 43 30 28 29 30 31 32 33 41 34 35 37 38 37 39 41 40 42 44 48 52 45 46 47 49 50 51 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3932 1.3828 1.3762 1.3938 1.3971 1.3888 1.0828 1.4058 1.0847 1.3904 1.0847 1.0835 1.4584 1.3058 1.3327 1.3856 1.3498 1.3933 1.0839 1.3327 2.249 1.3877 1.0843 1.3939 1.0835 1.0834 2.0437 2.1528 1.9969 1.484 1.4198 1.0914 1.0945 1.5237 1.1 1.5241 1.3981 1.3959 1.3916 1.0871 1.3944 1.0858 1.3921 1.086 1.3942 1.0856 1.0848 1.5234 1.5213 1.5209 1.0912 1.0936 1.0938 1.0944 1.0928 1.0933 1.0921 1.0945 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 25 24 24 24 24 28 28 29 26 26 26 27 27 31 30 30 33 32 32 34 33 33 37 37 37 39 34 34 36 32 32 36 25 25 25 44 44 48 43 43 43 45 45 46 43 43 43 49 49 50 43 43 43 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 41 41 41 43 43 43 43 43 43 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 25 27 27 43 28 29 30 29 30 30 27 31 32 31 32 32 33 41 41 34 35 35 37 38 38 39 41 41 36 40 40 36 42 42 44 48 52 48 52 52 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">124.1762 108.0122 127.805 120.297 106.7141 132.9713 116.6061 121.7526 121.6367 121.9841 119.0784 118.9368 121.7878 119.1704 119.0401 115.1374 122.2066 122.655 123.2308 122.121 114.6435 123.5229 112.9273 123.5434 117.8103 120.594 121.593 118.0793 111.2509 129.911 119.0807 120.1867 120.7304 122.3601 116.4448 121.1951 119.1068 121.318 119.5752 105.5753 140.1607 114.2338 105.0412 77.9776 105.9526 97.5612 79.3067 119.6846 111.5897 111.1553 101.8936 109.9451 110.3175 111.7371 110.1958 101.3008 112.3091 109.8163 113.071 109.5047 119.1725 121.7362 119.0886 120.5359 119.8682 119.5947 120.1466 119.7154 120.1374 120.1013 120.3201 119.5781 119.558 120.1874 120.2525 120.3429 119.7338 119.923 107.7639 103.6657 109.8803 110.8161 112.5422 111.7251 111.7455 108.6827 110.5933 108.2348 109.0921 108.4044 111.6833 111.0466 108.3042 109.6721 107.9052 108.1009 111.1706 110.8609 108.9618 109.1919 108.2571 108.3168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">14 22 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">27 25 27 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">25 27 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2593</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8679</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.7904</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.8624</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 12 12 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 27 22 22 22 25 25 25 24 24 24 24 24 24 28 28 28 29 29 29 26 26 27 27 31 31 30 30 41 41 30 30 33 33 32 32 35 35 33 33 38 38 39 39 41 41 37 37 39 39 25 25 25 48 48 48 52 52 52 25 25 25 44 44 44 52 52 52 25 25 25 44 44 44 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 27 27 27 27 27 27 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 27 27 43 43 43 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 41 41 41 41 34 34 34 34 37 37 37 37 37 37 37 37 41 41 41 41 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 25 22 25 28 29 30 28 29 30 17 21 17 21 15 21 15 21 14 27 14 27 43 43 43 43 28 29 30 28 29 30 44 48 52 26 31 32 26 31 32 26 31 32 33 41 33 41 33 41 34 35 34 35 36 42 36 42 37 38 37 38 36 40 36 40 34 40 34 40 32 42 32 42 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">1.1951 179.8579 -177.933 0.7299 -0.3932 179.9583 178.5573 -1.0912 -0.0501 -179.1371 -1.0719 178.1555 -179.3215 -0.0942 -1.1301 -178.8654 177.292 -0.4433 0.2648 179.9737 -178.9636 0.7454 0.5194 -179.966 -179.1899 0.3246 -0.4516 179.1951 -179.9668 -0.3201 -174.5351 4.5675 6.2992 -174.5982 -178.0348 0.3744 1.1878 179.5969 178.4987 -0.7334 178.2377 -1.1799 -0.7706 179.8118 -177.4834 -6.4734 1.619 172.6289 -0.4211 -179.8793 178.9904 -0.4678 -1.2831 178.736 -170.3379 9.6812 5.3717 -178.0546 175.0169 -8.4094 -23.932 99.8688 -138.7971 138.5864 -97.6128 23.7213 0.7196 -179.2916 -179.8252 0.1636 0.1446 -179.8444 -179.8754 0.1356 174.6297 -17.7519 -2.9779 164.6405 85.8511 -89.3161 -85.1476 107.062 -27.6547 95.4728 -145.3621 156.4829 -80.3896 38.7755 177.5909 60.0794 -59.4585 -60.8422 -171.6044 65.764 -179.4596 69.7782 -52.8535 57.91 -52.8523 -175.4839 -173.8351 6.7748 60.6883 -118.7017 -62.1166 118.4934 -178.6453 1.7411 0.761 -178.8525 178.4305 -1.3527 -0.96 179.2568 0.0122 -179.6919 179.6268 -0.0773 -0.5914 179.9399 179.1114 -0.3573 -179.3354 0.133 0.3919 179.8603 0.3895 -179.8277 -179.8817 -0.0989 69.6339 -170.9927 -52.1054 -177.5851 -58.2117 60.6756 -51.6714 67.702 -173.4107 -59.8822 62.8808 -178.5687 -175.245 -52.482 66.0684 58.3861 -178.8508 -60.3004 -60.5529 61.1046 -179.7815 59.5373 -178.8052 -59.6913 -175.0421 -53.3845 65.7294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00110 0.00169 0.00238 0.00295 0.00351 0.00462 0.00491 0.00778 0.01335 0.01454 0.01536 0.01603 0.01642 0.01760 0.01782 0.01786 0.01819 0.01832 0.01978 0.02104 0.02127 0.02142 0.02172 0.02426 0.02440 0.02506 0.02574 0.02582 0.02670 0.02736 0.02871 0.02876 0.02885 0.02920 0.02955 0.03049 0.03240 0.03360 0.03487 0.03594 0.03745 0.03928 0.04353 0.04371 0.04467 0.04563 0.04581 0.04703 0.04764 0.05101 0.05595 0.05960 0.06606 0.06975 0.07540 0.08482 0.08798 0.09319 0.10323 0.10777 0.10845 0.10959 0.11004 0.11649 0.11688 0.12048 0.12137 0.12269 0.12332 0.12373 0.12439 0.12469 0.12497 0.12854 0.12988 0.13076 0.13689 0.14149 0.14541 0.14802 0.15007 0.15364 0.15596 0.16110 0.17076 0.18205 0.18537 0.18873 0.19305 0.19381 0.19607 0.19641 0.19819 0.20192 0.20284 0.20490 0.20928 0.22421 0.22435 0.22918 0.25774 0.27026 0.27628 0.28720 0.29120 0.29707 0.30109 0.31072 0.31702 0.32195 0.32908 0.34024 0.34432 0.34531 0.34680 0.34723 0.34778 0.34844 0.34939 0.35025 0.35244 0.35315 0.35513 0.35770 0.35970 0.36485 0.36609 0.36673 0.36792 0.36834 0.37086 0.37144 0.37208 0.37329 0.37370 0.37409 0.37437 0.38307 0.38522 0.41227 0.42048 0.43043 0.43325 0.43871 0.44253 0.45564 0.46767 0.48436 0.48933 0.49358 0.49425 0.49868 0.51170 0.52556 0.52615 0.55062 0.56465 0.86424 4.94328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 81.21 degrees.</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">0.00051149 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000011 0.000001 0.003185 0.000512</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.515583e-09</scalar>
                     </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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0532876717</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25N2O3Pd(1+)</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1732801 0.1194746 0.1101431</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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 46.</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= 621 621 621 621 621 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.17772827818</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1392.17772828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.303870231118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.735788752141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.766031283313e+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">NGot=  8589934592 LenX=  8589111700 LenY=  8588715430</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</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="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17238 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 8589934592 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 360.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 1 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 1.78D+02 5.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 1.63D+01 7.70D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 6.34D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 9.36D-03 8.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 8.81D-05 7.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 6.44D-07 7.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">155 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 4.23D-09 5.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 2.36D-11 3.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 1.34D-13 2.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 7.31D-16 1.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1222 with 168 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 416.85 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">439.983 60.106 465.068 -8.277 74.830 345.507</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.953 36.733 377.835 -11.342 58.526 289.858</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT109669.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-30T17:16:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-19.39513 -19.38050 -19.35476 -14.53246 -14.51811 -10.44979 -10.39123 -10.39052 -10.37875 -10.37094 -10.37011 -10.36714 -10.34581 -10.34427 -10.33679 -10.32914 -10.32795 -10.32296 -10.32034 -10.31524 -10.30778 -10.30464 -10.30415 -10.30389 -10.30280 -10.30207 -10.29565 -10.28930 -10.28855 -3.58835 -2.27297 -2.26700 -2.23486 -1.29299 -1.25816 -1.10805 -1.08289 -1.06857 -0.99083 -0.96564 -0.94161 -0.92984 -0.91037 -0.88163 -0.87982 -0.87039 -0.85068 -0.82713 -0.80294 -0.79879 -0.79455 -0.77913 -0.74540 -0.73942 -0.73238 -0.72495 -0.70475 -0.69341 -0.67064 -0.66542 -0.64267 -0.62960 -0.62597 -0.62380 -0.60883 -0.60475 -0.59427 -0.59194 -0.57557 -0.56590 -0.55829 -0.55499 -0.54697 -0.54459 -0.53980 -0.53728 -0.53426 -0.53206 -0.52562 -0.52374 -0.51256 -0.50911 -0.49890 -0.49183 -0.48568 -0.48322 -0.47762 -0.47316 -0.47160 -0.46974 -0.46717 -0.46192 -0.45903 -0.45740 -0.45130 -0.44673 -0.43520 -0.42738 -0.42344 -0.41770 -0.40902 -0.39218 -0.38817 -0.37961 -0.37029 -0.35294 -0.35063 -0.34436 -0.33631 -0.33386 -0.32692 -0.31990</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="482">-0.03603 0.00518 0.01251 0.04296 0.04526 0.05261 0.05413 0.05658 0.06624 0.07275 0.07518 0.07772 0.09703 0.13700 0.14675 0.14998 0.16248 0.16647 0.16813 0.17665 0.18107 0.18758 0.19132 0.19539 0.20164 0.20599 0.20759 0.21023 0.21557 0.21931 0.22125 0.22663 0.22945 0.23508 0.23629 0.24030 0.24364 0.24619 0.24792 0.24968 0.25683 0.25727 0.25944 0.26414 0.26642 0.26795 0.27085 0.27579 0.27704 0.28369 0.28599 0.28957 0.29442 0.29984 0.30217 0.30288 0.30980 0.31277 0.32121 0.32640 0.32764 0.33561 0.33674 0.33912 0.34139 0.35144 0.35355 0.36043 0.36068 0.37236 0.37824 0.37850 0.38458 0.38906 0.39609 0.40683 0.40891 0.40952 0.42343 0.42621 0.43376 0.43800 0.44196 0.45711 0.46057 0.46905 0.47739 0.48254 0.48723 0.49665 0.52318 0.52764 0.54068 0.56113 0.57761 0.59398 0.59910 0.60137 0.60290 0.61259 0.61984 0.62543 0.63045 0.63989 0.64352 0.65032 0.65216 0.65739 0.65905 0.66603 0.66900 0.67203 0.67784 0.68047 0.69010 0.69279 0.69511 0.69666 0.70089 0.70476 0.70862 0.71396 0.71754 0.73029 0.73505 0.74142 0.74922 0.75934 0.76316 0.77311 0.78032 0.78448 0.78698 0.79498 0.80204 0.80593 0.81033 0.81823 0.82387 0.84262 0.85432 0.85931 0.86496 0.86912 0.87795 0.88221 0.88937 0.89355 0.89507 0.89771 0.89963 0.90437 0.90719 0.91221 0.91563 0.92148 0.92178 0.92737 0.92847 0.93568 0.93819 0.94226 0.94673 0.94955 0.95079 0.95860 0.97211 0.97419 0.97889 0.98162 0.98663 0.99241 0.99932 1.00624 1.01556 1.01944 1.03034 1.03584 1.03685 1.04318 1.04805 1.05537 1.06618 1.06883 1.07578 1.08719 1.08863 1.09025 1.09796 1.11361 1.11734 1.12014 1.12523 1.13304 1.13828 1.14927 1.15159 1.17136 1.17691 1.18743 1.19075 1.19771 1.20153 1.21519 1.21937 1.22575 1.23121 1.23622 1.24701 1.25666 1.26051 1.27115 1.27671 1.28241 1.29042 1.29673 1.30307 1.31464 1.32190 1.32623 1.33471 1.34495 1.35579 1.36476 1.36645 1.37887 1.38321 1.40091 1.40675 1.40721 1.41394 1.42567 1.43146 1.43508 1.44628 1.45126 1.45520 1.46165 1.46676 1.46967 1.47423 1.48904 1.49518 1.50079 1.50475 1.51220 1.52210 1.53711 1.54165 1.55419 1.56572 1.57383 1.58397 1.59593 1.60664 1.62184 1.62474 1.63502 1.65153 1.66913 1.68191 1.70168 1.73298 1.75373 1.76696 1.78455 1.80380 1.82777 1.84416 1.85195 1.85788 1.86232 1.86460 1.87654 1.87771 1.88091 1.89318 1.89886 1.90998 1.91227 1.92153 1.92784 1.93247 1.94033 1.95036 1.95265 1.95571 1.96781 1.97596 1.97822 1.98536 1.98807 1.99086 1.99535 1.99941 2.00497 2.01186 2.01840 2.03167 2.03472 2.03851 2.05004 2.05743 2.06009 2.06252 2.06763 2.07335 2.08090 2.08335 2.08820 2.09623 2.10486 2.12029 2.12602 2.13164 2.14044 2.14457 2.15169 2.16021 2.16598 2.17130 2.18234 2.18701 2.19104 2.19972 2.20548 2.20834 2.22490 2.22877 2.23917 2.24207 2.25245 2.26108 2.26966 2.27861 2.28493 2.28736 2.30208 2.30925 2.31202 2.33934 2.34461 2.34967 2.35709 2.36043 2.37100 2.37657 2.38600 2.39602 2.40357 2.40860 2.41703 2.42345 2.43224 2.44239 2.45152 2.45558 2.45834 2.46314 2.46566 2.46773 2.47606 2.47789 2.48680 2.49372 2.50056 2.51252 2.51302 2.51872 2.52355 2.53135 2.53532 2.53883 2.54308 2.56473 2.57413 2.57808 2.58386 2.58949 2.60359 2.61265 2.62495 2.63582 2.63896 2.64451 2.65399 2.66447 2.67902 2.68668 2.68963 2.69077 2.69407 2.70064 2.71022 2.71657 2.72083 2.72234 2.72910 2.73144 2.73494 2.74197 2.75398 2.75844 2.76665 2.77113 2.77787 2.78651 2.79657 2.81161 2.81597 2.81698 2.81899 2.82172 2.82994 2.83573 2.84158 2.86358 2.86891 2.87232 2.90127 2.90533 2.90853 2.91754 2.93493 2.94499 2.96244 2.96692 2.98618 2.99055 2.99796 3.00445 3.01009 3.04465 3.05519 3.07262 3.08518 3.08649 3.11642 3.14116 3.14794 3.17732 3.19893 3.20833 3.23250 3.27158 3.27779 3.29150 3.30333 3.31573 3.32283 3.33574 3.34247 3.35133 3.36121 3.36378 3.36966 3.37858 3.41591 3.42952 3.44073 3.44653 3.46056 3.50165 3.53035 3.53521 3.54132 3.54539 3.55572 3.56600 3.58969 3.60147 3.61654 3.62076 3.62826 3.63400 3.96774 3.97382 4.02046 40.48538 40.92183 41.19436 52.49808</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C C C H H H H C C N C H C C H H H N O Pd O O C H H C H C C C H C C H H H C H C C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">0.293347 0.253272 -0.151307 -0.155099 -0.152264 -0.177102 0.562967 0.190907 0.174012 0.176656 0.199760 0.240083 -0.137669 -0.548925 -0.118816 0.217239 0.080410 -0.139264 0.201825 0.194441 0.199066 -0.906557 -0.451747 0.378612 0.226872 -0.421637 -0.351880 0.157484 0.178012 0.060745 0.200598 0.039386 -0.161149 -0.150159 0.156223 -0.161200 -0.145050 0.155990 0.155614 0.153678 -0.126349 0.172793 0.192725 -0.391401 0.166166 0.147572 0.152667 -0.411395 0.176140 0.153408 0.166099 -0.403019 0.164731 0.169116 0.153373</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="30">1 2 3 4 5 6 7 12 13 14 15 17 18 22 23 24 25 26 27 30 32 33 34 36 37 41 43 44 48 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C C N C C C N O Pd O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.293347 0.253272 0.039599 0.018913 0.024393 0.022659 0.562967 0.240083 0.079570 -0.548925 0.083009 0.274851 0.059803 -0.906557 -0.451747 0.378612 0.226872 -0.421637 -0.016384 0.261343 0.039386 -0.004926 0.005831 -0.005587 0.008628 0.046444 0.192725 0.075003 0.084252 0.084200</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.38293087e+00 2.19140341e+00 -3.60144113e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.39983137e+02 6.01063976e+01 4.65067546e+02 -8.27749181e+00 7.48302395e+01 3.45507255e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.1646 -7.1815 -0.0005 -0.0003 0.0005 7.3259 16.9518 17.6122 30.1457</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">16.8576 17.4793 30.0273 48.1995 58.5921 59.2220 69.0050 90.8981 98.7361 119.3646 132.8273 140.2643 169.4233 182.4828 192.7148 204.0346 207.5200 227.3996 257.2480 264.0299 274.1688 287.4140 292.8844 315.0348 323.9258 332.2164 357.9436 367.5618 380.1426 385.8879 418.1755 425.9573 433.0691 443.5229 452.7425 509.3474 515.1375 516.9267 539.1850 559.4596 576.6806 583.7724 590.6040 600.3193 635.3754 650.1075 660.3802 705.7137 724.4042 724.8813 728.6598 761.3990 768.7313 771.4107 775.9553 781.6314 820.3152 823.0441 836.3523 851.1622 874.4903 882.0381 889.8649 902.5396 918.5251 938.5937 945.6542 949.0928 951.7147 968.8140 985.7049 986.5507 1005.3820 1012.9819 1017.8609 1023.1543 1025.6777 1027.5762 1044.3896 1046.3270 1049.1304 1051.0801 1058.3139 1066.7535 1068.9892 1095.0129 1120.0487 1135.0875 1146.9611 1164.6121 1180.3968 1185.0192 1185.6108 1191.5736 1199.0826 1204.6484 1219.7018 1230.1490 1236.9514 1279.2800 1290.4445 1306.0977 1308.3114 1331.7452 1336.5183 1337.6678 1354.6802 1371.9969 1372.8551 1389.8729 1415.9597 1420.9529 1433.7628 1460.3953 1476.0800 1485.5313 1488.0945 1491.2723 1493.9596 1497.7424 1500.2011 1504.0782 1510.5079 1519.8199 1539.7106 1549.1025 1552.6122 1631.8796 1666.4668 1670.6684 1686.1067 1692.9929 1702.0864 1706.2873 3058.2615 3070.5348 3074.9681 3081.4563 3104.3564 3154.4436 3160.9714 3164.4388 3172.9369 3174.7780 3183.4541 3187.6183 3206.2608 3215.0959 3224.4192 3234.8143 3235.4574 3242.5513 3245.2016 3246.4067 3253.5407 3259.9184 3259.9890 3269.0112 3269.3694</array>
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                        z3="0.50410657"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.54555077"
                        y3="-1.86126941"
                        z3="2.91233813"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.67038818"
                        y3="-2.81744008"
                        z3="3.42004852"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.18170249"
                        y3="-4.29668812"
                        z3="2.9309155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.19052918"
                        y3="-1.30215797"
                        z3="3.58370856"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.62701552"
                        y3="-3.00691786"
                        z3="4.48811694"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.60449237"
                        y3="-1.61883434"
                        z3="1.54059427"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.29084095"
                        y3="-0.87423422"
                        z3="1.15167445"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.87634693"
                        y3="1.06614197"
                        z3="-2.0161094"/>
                  <atom elementType="C"
                        id="a44"
                        x3="4.39048522"
                        y3="0.9049298"
                        z3="-2.0629286"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.68090185"
                        y3="-0.08260273"
                        z3="-2.42518256"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.80161844"
                        y3="1.65422895"
                        z3="-2.74516351"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.82520086"
                        y3="1.064614"
                        z3="-1.0720327"/>
                  <atom elementType="C"
                        id="a48"
                        x3="2.49565269"
                        y3="2.46834115"
                        z3="-1.56535104"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.41299188"
                        y3="2.57477088"
                        z3="-1.44615186"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.99619177"
                        y3="2.72920737"
                        z3="-0.62958537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.82044773"
                        y3="3.17580793"
                        z3="-2.3329871"/>
                  <atom elementType="C"
                        id="a52"
                        x3="2.20975838"
                        y3="0.69757357"
                        z3="-3.33255352"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.41861029"
                        y3="-0.33956248"
                        z3="-3.60361844"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.12654271"
                        y3="0.84330824"
                        z3="-3.27514684"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.60209832"
                        y3="1.34386884"
                        z3="-4.12271197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.6883999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O.C12H17O2.Pd/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;1-10(13-14-12(2,3)4)11-8-6-5-7-9-11;/h1-8H;5-10H,1H2,2-4H3;/q-2;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,44,48,52,37,34,36,33,41,30,32,43,26,25;24/E:;(2,3,4)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,5.3,6.3,7.3,8.3,9.3,11.3;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdO3OCHHCHC3C3C3HC3C3HHHC3HCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;s25;s24;s27;s27;s26s27;s30;s30;s32;s33;s33;;s34s36;s34;s36;s37;s32s36;s41;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
