<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2019</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">11-Jun-2009</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevA.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22N4O2Ru)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=h2o)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">IOp(3/124=30)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="-0.19603"
                        y3="-0.08885"
                        z3="-1.06927"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.8859"
                        y3="-0.48119"
                        z3="-1.20344"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.52839"
                        y3="-1.43224"
                        z3="-0.49038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.60779"
                        y3="0.27898"
                        z3="-2.05959"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.89608"
                        y3="-1.64532"
                        z3="-0.60683"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.92173"
                        y3="-2.03332"
                        z3="0.17682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9762"
                        y3="0.11763"
                        z3="-2.22238"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.05377"
                        y3="1.02533"
                        z3="-2.61838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.65992"
                        y3="-0.86215"
                        z3="-1.48487"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.36002"
                        y3="-2.42651"
                        z3="-0.01392"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.50327"
                        y3="0.75331"
                        z3="-2.92609"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.25206"
                        y3="0.32052"
                        z3="-0.98107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.79706"
                        y3="1.12058"
                        z3="-0.0385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.06832"
                        y3="-0.24734"
                        z3="-1.89724"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16213"
                        y3="1.37315"
                        z3="0.0156"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.11194"
                        y3="1.56132"
                        z3="0.67622"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.43907"
                        y3="-0.02869"
                        z3="-1.90317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.58994"
                        y3="-0.88485"
                        z3="-2.63249"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.02389"
                        y3="0.79486"
                        z3="-0.92767"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.54755"
                        y3="2.02299"
                        z3="0.79432"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.0464"
                        y3="-0.50322"
                        z3="-2.66685"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.14513"
                        y3="-1.04794"
                        z3="-1.61768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.66863"
                        y3="-0.3282"
                        z3="-0.97663"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44752"
                        y3="-2.05186"
                        z3="-1.31053"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.47264"
                        y3="-0.8705"
                        z3="-2.6456"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.50883"
                        y3="1.02401"
                        z3="-0.88331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.99968"
                        y3="0.1897"
                        z3="-0.36768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.75163"
                        y3="1.94167"
                        z3="-0.34231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.92823"
                        y3="1.07818"
                        z3="-1.89161"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.14507"
                        y3="1.82595"
                        z3="-0.69907"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.86483"
                        y3="-2.18763"
                        z3="-0.91234"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.75048"
                        y3="2.35463"
                        z3="0.38857"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.23094"
                        y3="3.67345"
                        z3="0.24416"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.88241"
                        y3="1.72536"
                        z3="1.67399"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.82661"
                        y3="4.34907"
                        z3="1.3028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.12143"
                        y3="4.1462"
                        z3="-0.72702"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.47832"
                        y3="2.44115"
                        z3="2.73411"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.95164"
                        y3="3.7348"
                        z3="2.55851"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.19402"
                        y3="5.35946"
                        z3="1.15075"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5768"
                        y3="1.96333"
                        z3="3.70462"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.41514"
                        y3="4.2606"
                        z3="3.38637"/>
                  <atom elementType="C"
                        id="a42"
                        x3="0.39302"
                        y3="0.37789"
                        z3="1.8591"/>
                  <atom elementType="N"
                        id="a43"
                        x3="-0.05432"
                        y3="-0.34171"
                        z3="0.83624"/>
                  <atom elementType="N"
                        id="a44"
                        x3="0.28362"
                        y3="-0.39803"
                        z3="2.9999"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-0.2355"
                        y3="-1.65412"
                        z3="2.65505"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-0.52625"
                        y3="-2.88038"
                        z3="3.27782"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-0.44342"
                        y3="-1.56766"
                        z3="1.28451"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-0.97003"
                        y3="-3.89823"
                        z3="2.41692"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.41274"
                        y3="-3.04981"
                        z3="4.34194"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.84131"
                        y3="-2.55813"
                        z3="0.38504"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-1.12495"
                        y3="-3.78521"
                        z3="1.00805"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.20465"
                        y3="-4.86109"
                        z3="2.86259"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.44627"
                        y3="-4.64956"
                        z3="0.43514"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.52853"
                        y3="-0.08627"
                        z3="3.93251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a54" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="C 25 H 22 N 4 O 2 Ru 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">489.3630999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8N2O2.2C6H7N.Ru/c16-10-6-2-1-4-8(10)13-14-9-5-3-7-11(17)12(9)15-13;2*1-6-2-4-7-5-3-6;/h1-7,14H;2*2-5H,1H3;/q-3;2*-1;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,35,48,37,46,33,51,34,45,32,50,47,42,44,43,30,31;22,5,7,3,4,9,2;26,15,17,13,14,19,12;1/E:;2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*2.3,3.3,4.3,5.3,6.3,7-1;/rA:54RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOOC3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;s1;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s31s47;s48s50;s48;s51;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-137704.inp -scrdir=/tmp/</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tpssh-Ru-5-VAC-LS-freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=50GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-35,116=2,124=30/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</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">99/5=1,9=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">tpssh-Ru-5-VAC-LS-freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">102 14 12 12 12 1 12 1 12 1 1 14 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 16 12 12 12 12 1 12 12 1 1 1 12 14 14 12 12 12 12 1 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">101.9037000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 2 0 0 0 1 0 1 0 1 1 2 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 1 1 1 0 2 2 0 0 0 0 1 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /home/support/apps/apps/gaussian/pgi/17.4/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21115 NPrTT= 113687 LenC2= 16301 LenP2D= 50482.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">NBasis= 597 RedAO= T NBF= 597</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">NBsUse= 597 1.00D-06 NBFU= 597</array>
                  </list>
               </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">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</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">1.2350000000e+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="25">3 4 5 7 9 13 14 15 17 19 22 26 32 33 34 35 37 38 42 45 46 47 48 50 51</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="22">6 8 10 11 16 18 20 21 23 24 25 27 28 29 36 39 40 41 49 52 53 54</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="2">30 31</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">2 12 43 44</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">476</scalar>
                           </list>
                        </list>
                     </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">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">16</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">554.3796303 155.1066871 48.4976263 14.7701594 5.2077363</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">66.7118060 77.3503632 18.3571445 11.8404727 8.1179479</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">54.9937915 13.9399212 15.2118246 10.5460691 7.5539486</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">60.3444595 45.2100305 19.1190074 4.2712090</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.03529880 23.29017230 146.09266200 28.91297700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</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">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">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">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">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">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">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">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">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">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">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">19</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">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">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">23</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">24</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">25</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">26</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">27</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">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">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">31</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">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">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">36</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">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">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">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">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">42</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">43</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">44</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">45</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">46</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">47</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">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">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">51</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">52</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">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>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:symmetrystatus">on</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">597</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">633</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:nucrepener">3446.1555873635</scalar>
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">597</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">7.50e-01</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H22N4O2Ru(1+,2)</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="2">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="-0.196029"
                                 y3="-0.088853"
                                 z3="-1.069272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.885899"
                                 y3="-0.481191"
                                 z3="-1.203439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.528392"
                                 y3="-1.432236"
                                 z3="-0.49038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.607789"
                                 y3="0.278977"
                                 z3="-2.059586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.896081"
                                 y3="-1.645324"
                                 z3="-0.60683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.921725"
                                 y3="-2.033319"
                                 z3="0.176817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.976196"
                                 y3="0.117625"
                                 z3="-2.222378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.053771"
                                 y3="1.025334"
                                 z3="-2.618376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.65992"
                                 y3="-0.862151"
                                 z3="-1.484869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.360017"
                                 y3="-2.426513"
                                 z3="-0.013918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.503269"
                                 y3="0.753314"
                                 z3="-2.926089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.252065"
                                 y3="0.320524"
                                 z3="-0.981066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.797063"
                                 y3="1.120585"
                                 z3="-0.038504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.068323"
                                 y3="-0.24734"
                                 z3="-1.897241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.162127"
                                 y3="1.373151"
                                 z3="0.015602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.111941"
                                 y3="1.561324"
                                 z3="0.676224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.439075"
                                 y3="-0.02869"
                                 z3="-1.903165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.589942"
                                 y3="-0.884849"
                                 z3="-2.632489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.023889"
                                 y3="0.794862"
                                 z3="-0.927665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.547545"
                                 y3="2.022994"
                                 z3="0.794323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.046404"
                                 y3="-0.503222"
                                 z3="-2.666852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.145133"
                                 y3="-1.047937"
                                 z3="-1.617676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.668634"
                                 y3="-0.328203"
                                 z3="-0.976632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.447516"
                                 y3="-2.051859"
                                 z3="-1.310527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.472641"
                                 y3="-0.870496"
                                 z3="-2.645603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.508834"
                                 y3="1.024014"
                                 z3="-0.883306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.999676"
                                 y3="0.189704"
                                 z3="-0.367675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.751627"
                                 y3="1.941667"
                                 z3="-0.342314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.928233"
                                 y3="1.078179"
                                 z3="-1.891612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a30"
                                 x3="0.145067"
                                 y3="1.82595"
                                 z3="-0.699069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.864829"
                                 y3="-2.187625"
                                 z3="-0.912344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.750481"
                                 y3="2.354633"
                                 z3="0.388573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.230938"
                                 y3="3.673446"
                                 z3="0.244158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.882407"
                                 y3="1.725357"
                                 z3="1.673986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.826612"
                                 y3="4.349068"
                                 z3="1.302797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.121429"
                                 y3="4.1462"
                                 z3="-0.727015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.478322"
                                 y3="2.441153"
                                 z3="2.734105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.951638"
                                 y3="3.734797"
                                 z3="2.558509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.194018"
                                 y3="5.359458"
                                 z3="1.150745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.576796"
                                 y3="1.963326"
                                 z3="3.704623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.415136"
                                 y3="4.260604"
                                 z3="3.386371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="0.393019"
                                 y3="0.37789"
                                 z3="1.8591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a43"
                                 x3="-0.054322"
                                 y3="-0.34171"
                                 z3="0.83624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a44"
                                 x3="0.283622"
                                 y3="-0.398033"
                                 z3="2.999896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-0.235504"
                                 y3="-1.65412"
                                 z3="2.655045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-0.526248"
                                 y3="-2.880382"
                                 z3="3.277821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-0.443416"
                                 y3="-1.567657"
                                 z3="1.284506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-0.970026"
                                 y3="-3.898233"
                                 z3="2.416925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.412741"
                                 y3="-3.049808"
                                 z3="4.341943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.841307"
                                 y3="-2.558129"
                                 z3="0.385038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-1.124952"
                                 y3="-3.78521"
                                 z3="1.008046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.204649"
                                 y3="-4.86109"
                                 z3="2.862591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.44627"
                                 y3="-4.649564"
                                 z3="0.435138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.528526"
                                 y3="-0.086273"
                                 z3="3.932512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a54" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 22 N 4 O 2 Ru 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">489.3630999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N2O2.2C6H7N.Ru/c16-10-6-2-1-4-8(10)13-14-9-5-3-7-11(17)12(9)15-13;2*1-6-2-4-7-5-3-6;/h1-7,14H;2*2-5H,1H3;/q-3;2*-1;+5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,35,48,37,46,33,51,34,45,32,50,47,42,44,43,30,31;22,5,7,3,4,9,2;26,15,17,13,14,19,12;1/E:;2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*2.3,3.3,4.3,5.3,6.3,7-1;/rA:54RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOOC3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;s1;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s31s47;s48s50;s48;s51;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1660253 0.1071330 0.0974136</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= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NRdTot= 3517 NPtTot= 458454 NUsed= 483788 NTot= 483820</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">NSgBfM= 600 602 602 602 602 NAtAll= 54 54.</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="l401.orbsym">
                     <list cmlx:templateRef="harris">
                        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor= 1009 diagonalized for initial guess.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">= 2.50D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         0 AccDes= 0.00D+00</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:expmin">=  1.000000  1.000000  1.000000  1.000000</scalar>
                     </list>
                     <module cmlx:templateRef="l4601.occupied">
                        <list cmlx:templateRef="occ">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:occorbs"
                                  size="116">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.virtual">
                        <list cmlx:templateRef="virt">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="483">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.occupied">
                        <list cmlx:templateRef="occ">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:occorbs"
                                  size="115">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                     <module cmlx:templateRef="l4601.virtual">
                        <list cmlx:templateRef="virt">
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="g:virtorbs"
                                  size="482">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-1422.87137959328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.13341084769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.262031254408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.75555000426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.377860843424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.89912645561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.143576451344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.13989852194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.759227933662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.20352833783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063629815890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.36669783151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.163169493677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.39894638525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032248553740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41445256452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015506179270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41642179023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001969225705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41698650254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564712313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41713636256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149860026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41721133856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074975995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41727218935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060850791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41729948393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027294584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41731355481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014070874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41731935058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005795771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732373629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004385709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732497706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001240773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732513138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732516254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732517547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732517872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732517984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.41732518020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1429.41732518</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">32</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vovert">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:convg">0.3613e-08</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vovert">2.0522</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358549482737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016636394784e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.932308283745e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">483289 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IEnd=     1708262 IEndB=     1708262 NGot=  6710886400 MDV=  6709583685</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  6709583685 LenY=  6709182363</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="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="54">Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="54">99 14 13 13 13 1 13 1 13 1 1 14 13 13 13 1 13 1 13 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 13 1 13 13 1 1 1 13 14 14 13 13 13 13 1 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">-0.00001 -0.01060 0.00111 0.00148 -0.00132 -0.00022 -0.00103 -0.00019 0.00171 0.00001 0.00005 -0.00839 0.00033 -0.00069 -0.00002 -0.00008 -0.00059 -0.00012 -0.00004 0.00003 -0.00003 -0.00037 0.00041 0.00005 0.00015 -0.00002 -0.00000 -0.00000 0.00000 0.02693 0.00480 -0.00688 0.00709 0.00847 -0.00295 -0.00054 -0.00252 0.00489 0.00027 0.00031 -0.00056 -0.00053 -0.01515 -0.00130 0.00032 -0.00024 -0.00182 0.00065 0.00000 0.00034 0.00050 -0.00014 -0.00001 -0.00008</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00145 -3.42554 1.25324 1.66140 -1.47967 -0.98423 -1.15527 -0.85957 1.92494 0.04618 0.21473 -2.71094 0.36947 -0.77046 -0.02355 -0.37617 -0.66734 -0.52326 -0.04556 0.12553 -0.14814 -0.42009 1.84596 0.22347 0.67625 -0.01927 -0.00091 -0.00708 0.00356 -16.32396 -2.90737 -7.73808 7.97517 9.52469 -3.32134 -2.40359 -2.83135 5.49618 1.22649 1.38275 -2.49378 -0.59849 -4.89540 -0.41948 0.35719 -0.27250 -2.04879 0.73450 0.02076 0.38352 0.56319 -0.61279 -0.03956 -0.34801</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00052 -1.22232 0.44719 0.59283 -0.52798 -0.35120 -0.41223 -0.30672 0.68687 0.01648 0.07662 -0.96733 0.13184 -0.27492 -0.00840 -0.13423 -0.23812 -0.18671 -0.01626 0.04479 -0.05286 -0.14990 0.65869 0.07974 0.24130 -0.00688 -0.00032 -0.00253 0.00127 -5.82479 -1.03742 -2.76114 2.84574 3.39865 -1.18514 -0.85766 -1.01030 1.96118 0.43764 0.49340 -0.88984 -0.21356 -1.74680 -0.14968 0.12746 -0.09724 -0.73106 0.26209 0.00741 0.13685 0.20096 -0.21866 -0.01412 -0.12418</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00048 -1.14264 0.41804 0.55418 -0.49357 -0.32830 -0.38535 -0.28672 0.64209 0.01540 0.07163 -0.90427 0.12324 -0.25700 -0.00786 -0.12548 -0.22260 -0.17454 -0.01520 0.04187 -0.04941 -0.14013 0.61575 0.07454 0.22557 -0.00643 -0.00030 -0.00236 0.00119 -5.44509 -0.96979 -2.58115 2.66023 3.17709 -1.10788 -0.80175 -0.94444 1.83333 0.40911 0.46124 -0.83184 -0.19963 -1.63293 -0.13992 0.11915 -0.09090 -0.68340 0.24500 0.00692 0.12793 0.18786 -0.20440 -0.01320 -0.11608</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="54">-0.131701 0.009405 0.001314 0.002283 0.003476 0.001389 0.004313 0.003465 -0.003006 0.001249 0.001619 0.005457 0.005987 0.006426 0.002223 0.002090 0.001735 0.004520 0.002234 0.001218 0.001554 0.000834 0.000956 0.000760 0.000813 0.000921 0.000809 0.000722 0.000750 0.208309 -0.090534 -0.016277 0.008648 0.022509 -0.011755 -0.002258 -0.009981 0.021658 -0.000696 -0.000730 0.000061 -0.009157 0.011933 -0.002901 0.003828 -0.001163 -0.009646 0.004819 -0.000720 -0.002020 0.001954 -0.000571 -0.001074 -0.001055</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="54">0.145911 -0.001881 -0.002634 -0.003811 -0.001209 0.000130 -0.002039 -0.002919 0.000804 -0.000412 -0.000898 -0.002134 -0.003889 -0.004762 -0.000991 -0.001445 -0.000937 -0.003569 -0.000790 -0.000541 -0.000859 -0.000461 -0.000446 -0.000291 -0.000456 -0.000432 -0.000395 -0.000315 -0.000367 -0.219897 0.150192 0.005487 0.003105 -0.010680 0.005463 0.003732 0.003572 -0.009584 0.000233 -0.000106 -0.000750 -0.002594 0.000078 -0.000321 -0.003270 0.000545 0.005200 -0.001832 -0.000182 0.002334 -0.001059 0.000604 0.001737 -0.000771</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="54">-0.014209 -0.007524 0.001320 0.001527 -0.002267 -0.001518 -0.002274 -0.000546 0.002202 -0.000837 -0.000721 -0.003323 -0.002098 -0.001664 -0.001232 -0.000645 -0.000799 -0.000951 -0.001444 -0.000677 -0.000696 -0.000374 -0.000511 -0.000470 -0.000357 -0.000489 -0.000415 -0.000407 -0.000383 0.011588 -0.059659 0.010790 -0.011753 -0.011829 0.006292 -0.001474 0.006409 -0.012074 0.000463 0.000836 0.000689 0.011751 -0.012010 0.003222 -0.000559 0.000618 0.004446 -0.002986 0.000902 -0.000315 -0.000895 -0.000033 -0.000663 0.001826</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="54">0.021179 -0.001064 -0.001113 0.000558 -0.001660 -0.004067 -0.001120 0.003385 0.001347 -0.000898 0.000141 -0.000487 -0.003990 -0.000521 -0.000909 -0.003877 0.000095 0.002350 -0.000477 -0.000867 0.000179 -0.000192 -0.000028 -0.000454 -0.000138 -0.000218 -0.000034 -0.000305 -0.000172 0.224098 -0.069754 0.014345 -0.018002 -0.016461 0.007679 0.001116 0.008022 -0.014991 0.000652 0.000784 0.000523 0.006236 -0.017262 0.002021 -0.003346 -0.001074 0.005762 -0.002399 0.000021 0.001631 0.002745 0.000288 0.001050 0.000062</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="54">-0.191151 0.002268 0.004916 -0.003893 -0.000145 0.002993 -0.002226 -0.006222 0.001858 0.000335 -0.000947 -0.000894 -0.004293 0.003650 -0.001195 -0.005765 0.001014 0.005779 0.000041 -0.000854 0.000819 -0.000024 0.000059 -0.000003 -0.000398 -0.000003 -0.000101 -0.000096 0.000160 -0.375019 -0.020169 0.013113 -0.010624 0.005184 0.005704 0.000591 0.007341 -0.010476 0.000585 0.000896 0.001347 0.008032 -0.001697 0.002124 -0.003467 0.000684 -0.000496 -0.000846 -0.000113 0.001342 -0.003512 -0.000323 -0.000284 0.000416</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="54">0.123191 -0.006243 0.005624 0.007367 -0.002968 -0.002757 -0.002769 -0.002081 0.008252 -0.000265 -0.000135 0.001356 0.002175 -0.000024 0.000146 0.003534 -0.000005 0.001339 0.000413 0.000361 0.000022 0.000335 0.000073 -0.000004 0.000019 -0.000022 0.000004 0.000031 -0.000020 -0.148585 0.092626 0.004211 0.011175 0.001838 -0.000127 -0.001149 -0.000369 0.006153 0.000651 0.000936 0.002436 -0.000675 0.009273 -0.000900 -0.000701 -0.001378 -0.007466 -0.001191 -0.000783 -0.007793 -0.002206 -0.001231 -0.000944 -0.000299</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7599 -0.2097 0.6152 0.5946 0.6067 -0.5276 -0.2626 0.7668 0.5857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2923 0.0595 0.2328</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.162 -1.459 -5.703</vector3>
                     <vector3 dictRef="g:coupling.g">2.556 -0.521 -2.035</vector3>
                     <vector3 dictRef="g:coupling.ten">2.389 -0.487 -1.902</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.064 0.5329 0.8438 0.2578 0.8256 -0.5018 0.9641 -0.1854 0.1902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 0.0016 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.449 0.061 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 0.022 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 0.02 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3936 0.6892 -0.6083 0.7445 -0.6272 -0.2289 0.5393 0.3628 0.76</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 7.0E-4 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.105 0.099 1.005</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 0.035 0.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.369 0.033 0.335</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2298 0.773 -0.5914 0.8566 0.449 0.2541 -0.4619 0.4482 0.7653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 0.0014 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.29 0.191 1.099</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 0.068 0.392</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 0.064 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1425 0.6561 0.7411 0.3729 0.658 -0.6542 0.9168 -0.3696 0.1509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 8.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.661 0.108 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 0.038 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 0.036 0.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0546 0.6341 0.7713 0.7323 0.4997 -0.4627 0.6788 -0.5901 0.4371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0033 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.906 -1.749 3.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.68 -0.624 1.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.636 -0.583 1.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2375 0.6514 0.7206 -0.1488 0.7575 -0.6356 0.9599 -0.0437 -0.2769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 5.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.739 0.068 0.672</vector3>
                     <vector3 dictRef="g:coupling.g">-0.264 0.024 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 0.023 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6311 -0.2807 0.7231 -0.0677 0.9087 0.4119 0.7727 0.3089 -0.5545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0041 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.758 -2.195 4.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.984 -0.783 1.767</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.92 -0.732 1.652</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0759 0.7271 -0.6823 0.9824 -0.1715 -0.0734 0.1704 0.6647 0.7274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0034 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.912 -0.454 1.366</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.162 0.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.304 -0.151 0.456</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0948 0.5454 0.8328 0.4222 0.7355 -0.5298 0.9015 -0.4019 0.1606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.519 -0.393 0.912</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.14 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.131 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2836 0.4005 0.8713 -0.1882 0.9142 -0.3589 0.9403 0.0622 -0.3347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.466 1.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.166 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.156 0.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0511 -0.5334 0.8443 0.1288 0.8419 0.5241 0.9904 -0.0819 -0.1117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0014 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.053 0.216</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.019 0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.018 0.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1897 0.9191 -0.3453 0.4649 0.2257 0.8561 0.8648 -0.323 -0.3845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0039 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.742 -0.517 1.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.185 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.173 0.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0704 0.9947 -0.0745 -0.3532 0.0947 0.9307 0.9329 -0.0392 0.358</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0031 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.41 1.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.146 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.137 0.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3424 0.2755 0.8983 0.1314 0.9326 -0.3361 0.9303 -0.2331 -0.2831</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.157 0.378</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.056 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.052 0.126</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5214 -0.2296 0.8219 0.4922 0.8677 -0.0698 0.6971 -0.4409 -0.5654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0039 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.822 -2.096 4.918</vector3>
                     <vector3 dictRef="g:coupling.g">-1.007 -0.748 1.755</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.941 -0.699 1.641</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3309 0.1599 0.93 0.0259 0.9867 -0.1604 0.9433 0.029 0.3306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.125 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.045 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.042 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5614 0.242 0.7914 -0.0432 0.9464 -0.3201 0.8264 0.2139 0.5208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.476 -2.203 4.679</vector3>
                     <vector3 dictRef="g:coupling.g">-0.884 -0.786 1.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.735 1.561</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0654 -0.4568 0.8872 0.1384 0.8763 0.4614 0.9882 -0.153 -0.0059</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -6.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.087 0.31</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.031 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.029 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.281 -0.2022 0.9382 0.4042 0.9116 0.0754 0.8705 -0.358 -0.3378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.539 -0.478 1.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 -0.171 0.363</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.159 0.339</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3125 0.3162 0.8958 0.0385 0.9464 -0.3206 0.9491 0.0657 0.3079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.519 -0.458 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.163 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.153 0.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0817 0.76 -0.6447 0.1486 0.6304 0.7619 0.9855 -0.1581 -0.0615</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -1.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.103 -0.014 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.005 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.005 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0428 -0.5417 0.8395 -0.0059 0.8404 0.542 0.9991 -0.0182 0.0392</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 -0.213 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.076 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.071 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1239 0.331 0.9355 0.3259 0.8769 -0.3535 0.9373 -0.3486 -8.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.244 0.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.087 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.081 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2871 0.6203 0.7299 -0.1098 0.7783 -0.6182 0.9516 -0.0973 -0.2916</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.265 -0.241 0.506</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.086 0.181</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.08 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0816 0.521 0.8497 0.1319 0.8394 -0.5273 0.9879 -0.1551 2.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.061 0.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.022 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0807 -0.0436 0.9958 0.0314 0.9987 0.0412 0.9962 -0.028 -0.082</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.211 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.075 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.07 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0155 -0.2481 0.9686 0.2741 0.9327 0.2345 0.9616 -0.2619 -0.0825</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.222 -0.211 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.075 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.071 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1737 -0.2938 0.9399 0.0986 0.9445 0.3135 0.9798 -0.1472 0.1351</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 -0.209 0.426</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.075 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.07 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4803 0.8628 -0.1577 0.4455 0.3949 0.8035 0.7555 0.3156 -0.5741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3175 -0.2694 0.5869</vector3>
                     <vector3 dictRef="g:coupling.mhz">22.972 19.493 -42.464</vector3>
                     <vector3 dictRef="g:coupling.g">8.197 6.955 -15.152</vector3>
                     <vector3 dictRef="g:coupling.ten">7.663 6.502 -14.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9141 0.329 -0.2372 0.3273 -0.2532 0.9104 -0.2394 0.9098 0.3391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1104 -0.0927 0.2031</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.989 6.706 -14.694</vector3>
                     <vector3 dictRef="g:coupling.g">2.851 2.393 -5.243</vector3>
                     <vector3 dictRef="g:coupling.ten">2.665 2.237 -4.902</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8895 -0.3662 -0.2735 0.1066 0.7481 -0.6549 0.4444 0.5534 0.7045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0262 0.0038 0.0224</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.518 0.516 3.002</vector3>
                     <vector3 dictRef="g:coupling.g">-1.255 0.184 1.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.173 0.172 1.001</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0833 -0.4128 0.907 0.7059 0.6669 0.2386 0.7034 -0.6204 -0.347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.012 0.0298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.391 -1.604 3.994</vector3>
                     <vector3 dictRef="g:coupling.g">-0.853 -0.572 1.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.797 -0.535 1.332</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3741 0.8077 -0.4558 0.0897 0.4576 0.8846 0.923 -0.3718 0.0988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 -0.0104 0.0297</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.596 -1.389 3.985</vector3>
                     <vector3 dictRef="g:coupling.g">-0.926 -0.496 1.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.866 -0.463 1.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9145 -0.3287 -0.236 -0.0412 -0.6557 0.7539 0.4026 0.6797 0.6131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 0.0061 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.145 0.817 1.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 0.292 0.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 0.273 0.443</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.827 -0.2271 -0.5143 0.5411 0.0728 0.8378 0.1529 0.9711 -0.1831</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0012 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.564 -0.636 2.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.558 -0.227 0.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 -0.212 0.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8804 -0.3698 -0.2968 0.1359 0.7965 -0.5891 0.4543 0.4783 0.7516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 0.0052 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.124 0.7 1.424</vector3>
                     <vector3 dictRef="g:coupling.g">-0.758 0.25 0.508</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.708 0.233 0.475</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1066 0.7405 -0.6636 0.4439 0.5617 0.6981 0.8897 -0.369 -0.2688</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.0138 0.031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.316 -1.85 4.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.826 -0.66 1.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.772 -0.617 1.389</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9132 -0.3571 -0.1963 0.1251 0.7041 -0.699 0.3878 0.6138 0.6877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.574 -0.159 0.733</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.057 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.053 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8807 -0.4396 -0.1765 0.2457 0.7425 -0.6232 0.405 0.5054 0.7619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -6.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.338 1.032</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.12 0.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.113 0.344</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1646 0.7627 -0.6255 0.8951 -0.3819 -0.2301 0.4143 0.522 0.7455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -5.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.406 -0.271 1.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.502 -0.097 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.09 0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8539 -0.446 -0.2683 0.3946 0.8908 -0.2251 0.3394 0.0863 0.9367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 3.0E-4 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.005 0.046 1.959</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 0.016 0.699</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 0.015 0.653</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3036 -0.6192 0.7241 0.5454 0.5103 0.665 0.7813 -0.5968 -0.1828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 -0.0063 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.742 -0.242 0.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.087 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.081 0.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8477 -0.451 -0.2793 0.4519 0.8897 -0.0651 0.2779 -0.0711 0.958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 8.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.18 0.03 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 0.011 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 0.01 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4408 0.7925 0.4214 0.2059 -0.5462 0.8119 0.8737 -0.2711 -0.404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.001 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.738 -0.13 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.046 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.043 0.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9036 0.4281 -0.0124 -0.2718 0.5956 0.7559 -0.331 0.6797 -0.6546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.096 0.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.034 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.032 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9177 -0.3711 -0.1417 0.3429 0.5601 0.7541 0.2005 0.7407 -0.6413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0013 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.597 -0.178 1.775</vector3>
                     <vector3 dictRef="g:coupling.g">-0.57 -0.063 0.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.533 -0.059 0.592</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2334 0.6127 0.7551 0.1933 0.7318 -0.6535 0.953 -0.2985 -0.0524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0014 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.565 -0.188 0.754</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.067 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.063 0.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9709 0.1829 0.1548 -0.2334 0.8675 0.4392 -0.054 -0.4626 0.8849</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.312 0.703</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.111 0.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.104 0.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.346 0.6113 0.7117 0.9376 0.1965 0.287 0.0356 0.7666 -0.6412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0013 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.028 -0.17 1.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.367 -0.061 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.343 -0.057 0.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3686 0.373 0.8515 -0.5682 0.8153 -0.1111 0.7357 0.4429 -0.5125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0027 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.454 -0.359 0.812</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.128 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.12 0.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2137 0.5695 0.7937 0.9584 -0.2796 -0.0574 0.1892 0.773 -0.6055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 -0.339 0.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.121 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.113 0.292</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9421 -0.3303 -0.0583 0.1538 0.2711 0.9502 0.298 0.9041 -0.3062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.76 -0.522 1.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.271 -0.186 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.174 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21169.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-06-11T14:48:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="115">-19.09272 -19.06624 -14.33262 -14.32008 -14.31890 -14.31852 -10.21970 -10.19635 -10.17917 -10.17531 -10.17527 -10.17392 -10.17366 -10.17342 -10.16003 -10.15820 -10.15234 -10.14647 -10.13976 -10.13960 -10.13853 -10.13831 -10.13626 -10.13125 -10.12942 -10.12604 -10.12520 -10.12411 -10.11883 -10.11862 -10.11819 -2.86497 -1.75445 -1.75185 -1.75179 -1.02400 -0.99151 -0.96898 -0.94732 -0.94506 -0.88488 -0.83734 -0.81915 -0.80859 -0.80702 -0.76240 -0.75631 -0.75502 -0.71983 -0.71321 -0.70327 -0.69613 -0.69464 -0.63363 -0.62784 -0.62722 -0.61993 -0.60026 -0.59264 -0.59114 -0.57697 -0.56876 -0.51863 -0.51307 -0.50540 -0.49938 -0.49437 -0.48345 -0.48214 -0.47120 -0.46367 -0.45761 -0.45297 -0.44998 -0.44270 -0.43295 -0.42563 -0.42254 -0.42063 -0.41737 -0.41613 -0.41270 -0.40693 -0.40233 -0.39846 -0.38913 -0.38761 -0.38403 -0.38042 -0.37978 -0.37908 -0.36380 -0.35922 -0.35367 -0.34448 -0.34382 -0.34258 -0.34157 -0.33387 -0.33245 -0.32659 -0.29975 -0.29663 -0.29380 -0.28197 -0.27819 -0.27324 -0.26571 -0.26371 -0.26205 -0.22955 -0.21942 -0.21793 -0.19675 -0.18336</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">1.187853 -0.369347 0.074761 0.083900 -0.164732 0.196312 -0.163962 0.196823 0.084893 0.177116 0.176998 -0.329851 0.076324 0.078648 -0.164604 0.199538 -0.165521 0.195149 0.084217 0.175604 0.174981 -0.423588 0.174055 0.158215 0.161269 -0.423408 0.172886 0.157050 0.160431 -0.745368 -0.785980 0.380191 -0.199466 -0.012296 -0.134378 0.162767 -0.160922 -0.168342 0.160259 0.176746 0.157266 0.441626 -0.613889 -0.712017 0.342815 -0.229290 0.122912 -0.150482 0.166070 0.428596 -0.265871 0.151750 0.152851 0.392442</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                        <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="32">1 2 3 4 5 7 9 12 13 14 15 17 19 22 26 30 31 32 33 34 35 37 38 42 43 44 45 46 47 48 50 51</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Ru N C C C C C N C C C C C C C O O C C C C C C C N N C C C C C C</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">1.187853 -0.369347 0.271073 0.280724 0.012384 0.013036 0.084893 -0.329851 0.275862 0.273797 0.011000 0.009460 0.084217 0.069951 0.066958 -0.745368 -0.785980 0.380191 -0.036699 -0.012296 0.025881 0.015824 -0.011076 0.441626 -0.613889 -0.319575 0.342815 -0.063221 0.122912 0.001267 0.428596 -0.113020</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullikenspin">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">0.798795 -0.017795 0.008581 0.008848 -0.005695 -0.000584 -0.005656 -0.000685 0.011411 0.000061 0.000142 -0.011370 -0.000504 -0.000027 0.000120 -0.000123 -0.000578 -0.000195 -0.000280 0.000069 -0.000091 -0.000848 0.000757 0.000091 0.000260 0.000036 -0.000006 -0.000005 -0.000005 0.121247 0.035101 -0.024763 0.032541 0.035868 -0.018683 -0.001505 -0.017807 0.033785 0.000711 0.000857 -0.001464 -0.008018 0.011946 -0.000088 0.006496 -0.000790 -0.000777 0.006217 0.000002 0.002311 0.002513 -0.000371 0.000051 -0.000106</array>
                     <scalar dataType="xsd:double" dictRef="x:density.sum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4916 3.2129 0.2813</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0755</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.9177 -184.4000 -145.9334</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.6453 1.6032 -1.0883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.8326 -37.6496 0.8170 -8.6453 1.6032 -1.0883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.3206 34.7952 15.2012 33.4819 13.7760 -132.8776 26.9853 8.7540 27.8551 1.5685</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6582.1425 -4350.8827 -2695.8657 -436.7255 -54.3875 177.4904 -32.5084 114.1651 -25.2980 -2179.6625 -1835.3569 -1260.8818 74.2161 16.7057 104.9498</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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