<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2215</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">EGARCIAP</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Opt freq</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">49</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">49</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=generic,read,pcm)nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.21526"
                        y3="-0.02804"
                        z3="0.8850"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.46357"
                        y3="1.28236"
                        z3="0.55945"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.26223"
                        y3="1.96863"
                        z3="1.53858"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.00132"
                        y3="3.11538"
                        z3="1.24318"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.05955"
                        y3="3.62364"
                        z3="-0.06636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34981"
                        y3="2.91851"
                        z3="-1.06009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38533"
                        y3="1.78141"
                        z3="-0.75172"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.88045"
                        y3="1.2664"
                        z3="-1.5687"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.3979"
                        y3="3.24524"
                        z3="-2.09386"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.51732"
                        y3="3.61585"
                        z3="2.05403"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.25162"
                        y3="1.61455"
                        z3="2.56355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59706"
                        y3="-0.01415"
                        z3="0.04162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.48668"
                        y3="-0.60349"
                        z3="-1.29421"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-2.42581"
                        y3="-1.0468"
                        z3="-2.36548"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33516"
                        y3="-1.23914"
                        z3="0.50866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.05266"
                        y3="-1.11124"
                        z3="0.34395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.85971"
                        y3="-2.20462"
                        z3="0.04884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.32078"
                        y3="-3.49867"
                        z3="-0.08927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.06934"
                        y3="-3.63237"
                        z3="0.08524"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.86951"
                        y3="-2.52805"
                        z3="0.37395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.93131"
                        y3="-2.68806"
                        z3="0.52086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.54437"
                        y3="-4.60393"
                        z3="0.0153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92153"
                        y3="-2.04046"
                        z3="-0.10421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.52247"
                        y3="-0.1387"
                        z3="0.43166"/>
                  <atom elementType="N"
                        id="a25"
                        x3="1.8205"
                        y3="4.75711"
                        z3="-0.41503"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.1394"
                        y3="5.79831"
                        z3="-1.20191"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.67375"
                        y3="5.3503"
                        z3="0.61515"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43072"
                        y3="6.35618"
                        z3="-0.56533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.57295"
                        y3="5.34647"
                        z3="-2.01797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.07831"
                        y3="5.87012"
                        z3="1.3866"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25335"
                        y3="4.56236"
                        z3="1.10559"/>
                  <atom elementType="N"
                        id="a32"
                        x3="2.15497"
                        y3="-4.58292"
                        z3="-0.4274"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.38458"
                        y3="-4.75169"
                        z3="0.36357"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.5233"
                        y3="-5.87403"
                        z3="-0.70048"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.14224"
                        y3="-5.13711"
                        z3="1.36932"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.89189"
                        y3="-3.79325"
                        z3="0.48526"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.13731"
                        y3="-6.34101"
                        z3="0.22303"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.68291"
                        y3="-5.73003"
                        z3="-1.3861"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.35371"
                        y3="6.04354"
                        z3="0.16574"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.85732"
                        y3="6.4790"
                        z3="-1.60954"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.49311"
                        y3="-0.04259"
                        z3="1.9182"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.22911"
                        y3="-6.53254"
                        z3="-1.1621"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.04594"
                        y3="-5.43569"
                        z3="-0.12598"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-3.78653"
                        y3="-0.66998"
                        z3="0.76733"/>
                  <atom elementType="N"
                        id="a45"
                        x3="-4.67214"
                        y3="-1.15827"
                        z3="1.30766"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-2.9806"
                        y3="1.46383"
                        z3="-0.15862"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.67907"
                        y3="2.02976"
                        z3="0.69795"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.48895"
                        y3="1.8451"
                        z3="-1.02914"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.04026"
                        y3="1.54352"
                        z3="-0.28379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" 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="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
               </bondArray>
               <formula concise="C21H24N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2514999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H24N4/c1-21(14-22,15-23)20(16-6-10-18(11-7-16)24(2)3)17-8-12-19(13-9-17)25(4)5/h6-13,20H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,26,27,33,34,3,7,16,20,4,6,17,19,13,44,2,15,5,18,1,12,14,45,25,32/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.3,17.3,18.3,19.3,22.1,23.1/rA:49nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHNCCHHHHHHHHHC2N1CHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;s18;s32;s32;s33;s33;s34;s34;s27;s26;s1;s34;s33;s12;s44;s12;s46;s46;s46;/rC:-1.2153,-.028,.885;-.4636,1.2824,.5595;.2622,1.9686,1.5386;1.0013,3.1154,1.2432;1.0595,3.6236,-.0664;.3498,2.9185,-1.0601;-.3853,1.7814,-.7517;-.8804,1.2664,-1.5687;.3979,3.2452,-2.0939;1.5173,3.6159,2.054;.2516,1.6145,2.5636;-2.5971,-.0141,.0416;-2.4867,-.6035,-1.2942;-2.4258,-1.0468,-2.3655;-.3352,-1.2391,.5087;1.0527,-1.1112,.3439;1.8597,-2.2046,.0488;1.3208,-3.4987,-.0893;-.0693,-3.6324,.0852;-.8695,-2.528,.374;-1.9313,-2.6881,.5209;-.5444,-4.6039,.0153;2.9215,-2.0405,-.1042;1.5225,-.1387,.4317;1.8205,4.7571,-.415;1.1394,5.7983,-1.2019;2.6738,5.3503,.6151;.4307,6.3562,-.5653;.5729,5.3465,-2.018;2.0783,5.8701,1.3866;3.2534,4.5624,1.1056;2.155,-4.5829,-.4274;3.3846,-4.7517,.3636;1.5233,-5.874,-.7005;3.1422,-5.1371,1.3693;3.8919,-3.7933,.4853;1.1373,-6.341,.223;.6829,-5.73,-1.3861;3.3537,6.0435,.1657;1.8573,6.479,-1.6095;-1.4931,-.0426,1.9182;2.2291,-6.5325,-1.1621;4.0459,-5.4357,-.126;-3.7865,-.67,.7673;-4.6721,-1.1583,1.3077;-2.9806,1.4638,-.1586;-2.6791,2.0298,.6979;-2.4889,1.8451,-1.0291;-4.0403,1.5435,-.2838;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-317896.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 14 12 12 1 1 1 1 1 1 1 1 1 12 14 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 2 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 33 33 33 34 34 34 44 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 12 15 41 3 7 4 11 5 10 6 25 7 9 8 13 44 46 14 16 20 17 24 18 23 19 32 20 22 21 26 27 28 29 40 30 31 39 33 34 35 36 43 37 38 42 45 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.5454 1.6189 1.5437 1.07 1.3987 1.4051 1.3959 1.0845 1.4059 1.0836 1.4101 1.409 1.3887 1.0852 1.0853 1.4642 1.54 1.54 1.161 1.4034 1.4018 1.3906 1.0836 1.4086 1.0853 1.4074 1.4092 1.394 1.0837 1.0838 1.4721 1.4633 1.1039 1.0913 1.07 1.1045 1.0942 1.07 1.4718 1.4631 1.104 1.0912 1.07 1.1045 1.0941 1.07 1.1466 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 44 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 18 18 33 32 32 32 35 35 36 32 32 32 37 37 38 12 12 12 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">12 15 41 15 41 41 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 44 46 44 46 46 16 20 20 17 24 24 18 23 23 19 32 32 20 22 22 19 21 21 26 27 27 28 29 40 29 40 40 30 31 39 31 39 39 33 34 34 35 36 43 36 43 43 37 38 42 38 42 42 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">107.3469 109.6686 109.9532 111.491 106.3507 111.8874 121.3976 121.6566 116.7473 121.9834 119.7578 118.2566 121.0665 118.2421 120.6834 117.0508 122.9343 119.9792 121.2922 119.8971 118.7832 121.8368 120.5645 117.5749 114.0465 114.2115 106.7708 108.4658 106.6447 106.1184 121.3933 121.8354 116.7106 121.8128 120.0683 118.1129 121.4044 118.6066 119.9653 116.9383 120.2576 122.7763 121.1581 120.6712 118.1622 121.9728 119.7479 118.2611 116.8312 117.8267 111.062 110.2552 110.3047 110.0684 107.8916 109.2036 109.0727 111.6025 109.4207 109.7248 108.1439 109.3313 108.5535 116.9907 117.9171 111.0892 110.2577 110.3416 110.1094 107.8845 109.2272 108.9735 111.5882 109.417 109.8055 108.1299 109.3323 108.5011 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">13 44 13 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">14 45 14 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">6 21 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9311</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9648</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">12 12 15 15 41 41 2 2 2 15 15 15 41 41 41 2 2 12 12 41 41 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 44 44 44 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 32 32 17 17 19 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 18 18 18 34 34 34 18 18 18 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 46 46 46 46 46 46 46 46 46 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 32 32 32 32 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 7 3 7 3 7 13 44 46 13 44 46 13 44 46 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 47 48 49 47 48 49 47 48 49 17 24 17 24 19 21 19 21 18 23 18 23 19 32 19 32 20 22 20 22 33 34 33 34 15 21 15 21 28 29 40 28 29 40 30 31 39 30 31 39 35 36 43 35 36 43 37 38 42 37 38 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">142.6914 -42.594 -96.0272 78.6873 27.4035 -157.882 89.4048 -145.0793 -28.1153 -30.7243 94.7916 -148.2444 -152.9353 -27.4193 89.5447 19.3609 -163.5654 138.1128 -44.8135 -102.925 74.1487 176.6674 -3.889 1.7048 -178.8516 -176.4257 1.7595 -1.4771 176.708 -0.7508 178.2198 179.7976 -1.2319 -0.4888 -178.3103 -179.4343 2.7442 0.7123 -177.3573 178.6015 0.532 -130.7632 5.4889 51.4767 -172.2713 0.2903 -177.9467 178.3809 0.1438 -33.9051 86.095 -153.9051 -156.2006 -36.2006 83.7994 88.2992 -151.7008 -31.7008 177.8191 -3.0849 0.6021 179.698 -177.4627 0.9586 -0.2589 178.1624 -0.4812 177.7463 -179.5942 -1.3667 -0.0077 178.1275 -178.2115 -0.0763 0.3471 -178.5711 -177.7371 3.3447 49.9083 -173.4686 -132.069 4.5541 -0.2148 -178.6587 178.7297 0.2859 73.4027 -45.656 -166.0611 -65.6545 175.2868 54.8817 -71.7686 47.8843 166.8854 66.8387 -173.5084 -54.5073 73.5253 -45.5493 -165.881 -65.9003 175.0251 54.6933 -71.9588 47.665 166.6483 67.0516 -173.3246 -54.3413</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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="8">NBasis= 423 RedAO= T EigKep= 3.74D-04 NBF= 423</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 423 1.00D-06 EigRej= -1.00D+00 NBFU= 423</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 258</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00108 0.00155 0.00275 0.00400 0.00487 0.00744 0.00847 0.00876 0.00974 0.01180 0.01300 0.01536 0.01557 0.01587 0.01899 0.01920 0.02005 0.02054 0.02069 0.02071 0.02088 0.02112 0.02120 0.02121 0.02129 0.02133 0.02143 0.02179 0.02198 0.02231 0.04371 0.05017 0.05315 0.05552 0.05561 0.05758 0.06034 0.06185 0.06429 0.06748 0.07043 0.07109 0.07138 0.07203 0.07413 0.07438 0.07489 0.07562 0.07618 0.13145 0.15708 0.15841 0.15859 0.15940 0.15983 0.15989 0.15998 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16020 0.16027 0.16029 0.16089 0.16137 0.16150 0.16221 0.16297 0.16459 0.16534 0.20190 0.21073 0.21893 0.22066 0.22296 0.23027 0.23155 0.23675 0.23906 0.23992 0.24052 0.24335 0.24613 0.25063 0.27072 0.27532 0.28033 0.29446 0.30556 0.32020 0.33164 0.33186 0.33238 0.33256 0.33596 0.34265 0.34334 0.34575 0.34623 0.34742 0.35094 0.35396 0.35466 0.35521 0.35522 0.35562 0.35659 0.35747 0.36000 0.36285 0.36543 0.36828 0.37069 0.37142 0.37227 0.37230 0.37231 0.37289 0.37396 0.37543 0.38139 0.40612 0.41588 0.42279 0.42367 0.43863 0.43905 0.44512 0.44652 0.44968 0.45271 0.45660 0.47045 0.47178 0.49239 0.57023 1.27162 1.36468</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.04690583e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000008 0.001649 0.000424</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.907237e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 33 33 33 34 34 34 44 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 12 15 41 3 7 4 11 5 10 6 25 7 9 8 13 44 46 14 16 20 17 24 18 23 19 32 20 22 21 26 27 28 29 40 30 31 39 33 34 35 36 43 37 38 42 45 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.5211 1.5987 1.5231 1.0961 1.4008 1.4027 1.3905 1.0881 1.4148 1.0832 1.415 1.3854 1.3915 1.0831 1.085 1.4768 1.4782 1.5533 1.1602 1.4008 1.401 1.3901 1.0848 1.4158 1.0832 1.4147 1.3854 1.3904 1.0831 1.0875 1.4553 1.455 1.1014 1.0963 1.0912 1.1014 1.0964 1.0912 1.4548 1.4548 1.1015 1.0963 1.0912 1.1015 1.0964 1.0913 1.1601 1.0934 1.0908 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 44 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 18 18 33 32 32 32 35 35 36 32 32 32 37 37 38 12 12 12 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">12 15 41 15 41 41 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 44 46 44 46 46 16 20 20 17 24 24 18 23 23 19 32 32 20 22 22 19 21 21 26 27 27 28 29 40 29 40 40 30 31 39 31 39 39 33 34 34 35 36 43 36 43 43 37 38 42 38 42 42 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">113.2876 114.8795 106.3084 111.9533 102.2479 106.9645 118.6425 124.612 116.7364 122.3124 119.321 118.3666 120.9902 118.4072 120.6018 116.7412 121.6341 121.6245 121.3298 120.5179 118.1523 121.8714 120.4647 117.6551 112.0697 108.0608 111.5891 106.9756 109.6079 108.3502 123.0557 119.8685 117.0737 121.7585 119.9834 118.2509 121.2385 118.2943 120.4667 116.9025 121.5481 121.5495 120.9232 120.6524 118.4242 122.083 119.46 118.457 119.2676 119.209 118.2927 112.6261 110.9797 109.152 108.0727 108.3328 107.5154 112.624 110.9569 109.1903 108.061 108.3268 107.5197 119.322 119.2707 118.3607 112.6281 110.9658 109.165 108.0544 108.3243 107.5423 112.6066 110.9908 109.1894 108.0425 108.3241 107.5256 108.9114 109.5511 110.821 108.8601 109.1831 109.4821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">13 44 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">14 45 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">6 21 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3318</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8745</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3181</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">12 12 15 15 41 41 2 2 2 15 15 15 41 41 41 2 2 12 12 41 41 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 44 44 44 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 32 32 17 17 19 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 18 18 18 34 34 34 18 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 46 46 46 46 46 46 46 46 46 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 32 32 32 32 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 33 33 33 33 33 33 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 7 3 7 3 7 13 44 46 13 44 46 13 44 46 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 47 48 49 47 48 49 47 48 49 17 24 17 24 19 21 19 21 18 23 18 23 19 32 19 32 20 22 20 22 33 34 33 34 15 21 15 21 28 29 40 28 29 40 30 31 39 30 31 39 35 36 43 35 36 43 37 38 42 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">129.3064 -51.8313 -100.2839 78.5785 17.8021 -163.3355 75.7907 -166.5904 -47.5675 -56.0702 61.5487 -179.4283 -170.2386 -52.6197 66.4032 -43.3707 137.1603 87.6846 -91.7843 -161.0865 19.4446 178.2066 -1.7288 -0.745 179.3196 -178.5229 2.5799 0.3591 -178.5381 -0.0357 179.6425 179.9002 -0.4215 1.1713 -178.6736 -178.4999 1.6552 -1.5522 178.4412 178.2927 -1.7139 -169.7337 -10.3733 10.429 169.7894 0.8131 179.7399 -179.1805 -0.2536 -54.2848 64.6801 -174.4099 -179.0297 -60.0648 60.8452 64.566 -176.4691 -55.5591 -178.6506 2.3365 0.8323 -178.1807 178.7703 -1.2341 -0.7299 179.2658 0.232 -179.4962 179.2615 -0.4668 -1.3726 178.589 178.3498 -1.6886 1.471 -178.3847 -178.4906 1.6537 9.9363 169.8859 -170.1038 -10.1543 -0.4404 179.5639 179.4184 -0.5773 59.8341 -61.4831 -179.8028 -99.7148 138.9681 20.6484 -59.8707 61.4136 179.7487 99.6904 -139.0254 -20.6903 60.0137 -61.2712 -179.6236 -100.1177 138.5974 20.245 -59.8832 61.3894 179.7516 100.2586 -138.4688</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0542201470</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">PMMA</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">3.900000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.222000</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.215265"
                                 y3="-0.028038"
                                 z3="0.885004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.463569"
                                 y3="1.282356"
                                 z3="0.559453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.262233"
                                 y3="1.968626"
                                 z3="1.538578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.00132"
                                 y3="3.115375"
                                 z3="1.24318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.059552"
                                 y3="3.623641"
                                 z3="-0.066355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.349811"
                                 y3="2.918515"
                                 z3="-1.060089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.385334"
                                 y3="1.78141"
                                 z3="-0.751718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.880447"
                                 y3="1.266395"
                                 z3="-1.5687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.397902"
                                 y3="3.24524"
                                 z3="-2.093859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.517319"
                                 y3="3.615854"
                                 z3="2.054034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.251616"
                                 y3="1.614545"
                                 z3="2.563547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.597063"
                                 y3="-0.014148"
                                 z3="0.041622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.48668"
                                 y3="-0.60349"
                                 z3="-1.294206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.425815"
                                 y3="-1.046797"
                                 z3="-2.365482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.335159"
                                 y3="-1.239142"
                                 z3="0.508665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.052664"
                                 y3="-1.111236"
                                 z3="0.34395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.859712"
                                 y3="-2.204617"
                                 z3="0.04884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.320776"
                                 y3="-3.498669"
                                 z3="-0.089266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.069339"
                                 y3="-3.632368"
                                 z3="0.085236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.869508"
                                 y3="-2.528054"
                                 z3="0.373951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.931307"
                                 y3="-2.688065"
                                 z3="0.520859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.544371"
                                 y3="-4.603934"
                                 z3="0.015296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.921533"
                                 y3="-2.040455"
                                 z3="-0.104208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.522466"
                                 y3="-0.138703"
                                 z3="0.431661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="1.820496"
                                 y3="4.757113"
                                 z3="-0.415027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.139398"
                                 y3="5.798311"
                                 z3="-1.201906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.673753"
                                 y3="5.350301"
                                 z3="0.61515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.430718"
                                 y3="6.356176"
                                 z3="-0.565333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.572949"
                                 y3="5.346474"
                                 z3="-2.01797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.078315"
                                 y3="5.870118"
                                 z3="1.386603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.253346"
                                 y3="4.562364"
                                 z3="1.105585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a32"
                                 x3="2.15497"
                                 y3="-4.582916"
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9.991318 10.669585 9.174198 8.199411 7.576923 7.294507 6.114490 5.748281 4.509294 3.343713 3.905089 5.291200 5.909435 3.577428 4.666625 6.627258 11.321718 12.378970 12.023235 13.027252 12.024405 12.662721 11.370501 2.084778 2.614230 1.070000 3.031349 3.603101 1.774064 1.756401 12.695894 13.024532 8.090901 0.000000 7.612162 8.120196 8.480038 9.179596 9.539052 9.182954 8.492010 8.442076 9.619733 9.647631 8.446077 8.576168 8.209142 8.133962 6.099819 5.280285 3.905121 3.343636 4.498008 5.732876 6.610241 4.667195 3.576643 5.893804 10.436923 11.653684 10.898153 12.341432 11.484613 11.575004 10.104752 2.096148 1.070000 2.624097 1.772491 1.759246 3.066192 3.603401 11.503785 12.204537 7.996579 2.361670 0.000000 2.652798 3.859648 4.893826 6.121996 6.527994 5.772873 4.459255 4.201418 6.405062 6.939363 4.975144 1.540000 2.438027 3.436288 3.507538 4.877680 5.895032 5.900833 4.801929 3.480836 2.752323 5.152977 6.901877 5.346061 7.892403 8.365490 8.831884 8.302290 7.934775 8.806404 8.777907 7.213870 8.261251 7.578321 8.265924 8.294130 7.530015 7.086413 9.819182 9.413305 2.641567 8.618602 9.211816 0.000000 3.661429 4.922251 5.846270 7.103266 7.589922 6.888137 5.591019 5.341292 7.527721 7.852310 5.788710 2.686600 3.442924 4.307015 4.410709 5.805545 6.733839 6.583610 5.366681 4.148270 3.235970 5.530035 7.774028 6.338775 8.950630 9.405634 9.838865 9.274385 8.993470 9.745417 9.776495 7.832503 8.872135 8.040803 8.769235 8.997898 7.860469 7.538822 10.843637 10.462872 3.423996 9.088992 9.816136 1.146600 0.000000 2.535981 2.623736 3.694759 4.533025 4.582154 3.744383 2.681050 2.537312 4.281690 5.455117 4.228486 1.540000 2.409837 3.388403 3.840526 4.811520 6.076933 6.567570 5.874188 4.547025 4.335999 6.540883 6.864262 4.816027 5.827693 6.070469 6.904715 5.978093 5.582102 6.884455 7.075394 7.937846 8.911839 8.626868 9.132145 8.676552 8.832799 8.165753 7.823204 7.117761 2.965644 9.596348 9.847668 2.461711 3.447705 0.000000 2.532238 2.342270 3.059682 3.875708 4.135448 3.613131 2.724782 2.992568 4.328898 4.686614 3.498825 2.148263 3.307519 4.349015 4.026839 4.890499 6.241137 6.868911 6.264643 4.914582 4.779993 7.002056 6.969707 4.735613 5.378038 5.691411 6.299650 5.475819 5.380751 6.152669 6.463268 8.268119 9.103171 9.060096 9.257556 8.782379 9.211953 8.709786 7.265550 6.760106 2.681436 10.043053 10.081539 2.918876 3.808884 1.070000 0.000000 2.965614 2.634855 3.765290 4.354190 4.084359 3.035081 2.122783 1.792571 3.380520 5.356460 4.524513 2.148263 2.462902 3.186362 4.064014 4.813350 6.039299 6.629726 6.090898 4.869883 4.823181 6.816327 6.725055 4.707533 5.237197 5.368667 6.453182 5.393452 4.755270 6.549535 6.701826 7.952831 8.941797 8.705814 9.285160 8.648674 9.040476 8.220142 7.293236 6.379641 3.638934 9.615751 9.824988 3.352113 4.387165 1.070000 1.747303 0.000000 3.437508 3.684015 4.691819 5.497261 5.512010 4.665402 3.692429 3.422312 5.086205 6.375472 5.150975 2.148263 2.836231 3.694541 4.700952 5.777513 6.997774 7.362214 6.534080 5.202307 4.795982 7.078268 7.832220 5.855395 6.685272 6.765725 7.770304 6.574996 6.225074 7.677669 8.015014 8.714053 9.755872 9.281534 9.947455 9.591224 9.446161 8.742305 8.667358 7.803712 3.721885 10.261539 10.682736 2.463493 3.198695 1.070000 1.747303 1.747303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2880702 0.1323118 0.1012063</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.25037 -10.24818 -10.23477 -10.22957 -10.22442 -10.21039 -10.20892 -10.20742 -10.20527 -10.19870 -10.19567 -10.19513 -10.19453 -10.19433 -10.18973 -10.18948 -10.18802 -10.18565 -10.18333 -10.18228 -0.94023 -0.93610 -0.93495 -0.92080 -0.87563 -0.84348 -0.83760 -0.77610 -0.75231 -0.74864 -0.74196 -0.71500 -0.71073 -0.70588 -0.68524 -0.65350 -0.63427 -0.61586 -0.60431 -0.58337 -0.57737 -0.56685 -0.52408 -0.51966 -0.49863 -0.48404 -0.47845 -0.46466 -0.46338 -0.46030 -0.45746 -0.45374 -0.44770 -0.44342 -0.42977 -0.42107 -0.42029 -0.41673 -0.41324 -0.40532 -0.40039 -0.39632 -0.39381 -0.38945 -0.38607 -0.38013 -0.37835 -0.37498 -0.37059 -0.36297 -0.35880 -0.35610 -0.35131 -0.34936 -0.34751 -0.33488 -0.33120 -0.32540 -0.27864 -0.27484 -0.25429 -0.24669 -0.20015 -0.19567</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="334">-0.01696 -0.01476 -0.00235 0.00297 0.00647 0.01604 0.03895 0.04644 0.08159 0.08928 0.09496 0.10450 0.11207 0.11758 0.12944 0.13028 0.13532 0.13704 0.14220 0.14591 0.14923 0.15644 0.16189 0.16517 0.16629 0.16794 0.17391 0.17773 0.18206 0.18970 0.19047 0.19536 0.19609 0.20440 0.20749 0.21115 0.22288 0.22885 0.23205 0.23249 0.23747 0.24789 0.26337 0.26582 0.28077 0.29025 0.32691 0.33029 0.33593 0.33722 0.34471 0.35512 0.36429 0.38792 0.39505 0.40672 0.46106 0.46757 0.48831 0.49640 0.49837 0.50914 0.51479 0.52127 0.52163 0.52501 0.52885 0.53534 0.54576 0.54840 0.55399 0.56274 0.56556 0.57249 0.57914 0.58134 0.58340 0.58498 0.59290 0.59480 0.59852 0.60037 0.60775 0.61104 0.61285 0.62898 0.63850 0.63914 0.64629 0.64904 0.65628 0.66872 0.67580 0.68959 0.69624 0.70657 0.71285 0.72086 0.72571 0.73440 0.74144 0.75906 0.76047 0.77099 0.77521 0.78693 0.79162 0.79902 0.80205 0.80748 0.80805 0.82081 0.82549 0.82859 0.83452 0.83832 0.84443 0.85475 0.85984 0.86556 0.87875 0.88291 0.88536 0.88743 0.89168 0.89456 0.90988 0.91427 0.91576 0.92131 0.92615 0.92793 0.94052 0.94412 0.94796 0.95066 0.95784 0.97218 0.97929 0.98148 0.98342 0.99780 1.00236 1.00975 1.01355 1.01942 1.02455 1.03767 1.04298 1.05205 1.05987 1.06602 1.07579 1.10008 1.10733 1.14170 1.14652 1.15311 1.16632 1.17449 1.18620 1.19747 1.20115 1.22053 1.23741 1.24261 1.25124 1.28106 1.29240 1.32853 1.35313 1.36789 1.37915 1.38152 1.39437 1.40777 1.41917 1.44047 1.45198 1.45992 1.47721 1.48315 1.48645 1.49925 1.51056 1.51261 1.51557 1.52094 1.53002 1.53751 1.53919 1.55630 1.56803 1.58038 1.61537 1.62457 1.64018 1.64963 1.66894 1.69201 1.71219 1.71628 1.72882 1.74936 1.77573 1.78631 1.78998 1.81434 1.83505 1.83624 1.84108 1.84979 1.85780 1.88132 1.88598 1.89284 1.90004 1.92333 1.92745 1.94221 1.94858 1.95993 1.96363 1.97570 1.98303 1.99210 1.99690 2.00797 2.00814 2.01886 2.03170 2.03835 2.04128 2.04600 2.05884 2.06308 2.08012 2.08233 2.09136 2.09754 2.10754 2.12272 2.12569 2.13772 2.14745 2.14922 2.15574 2.17175 2.17843 2.19277 2.21731 2.22057 2.24210 2.24278 2.24514 2.25543 2.25713 2.26430 2.27525 2.28141 2.29273 2.31569 2.32334 2.35166 2.37883 2.39200 2.40404 2.42461 2.43122 2.44564 2.46139 2.48001 2.49079 2.52932 2.55668 2.57337 2.57671 2.57943 2.60611 2.62338 2.63956 2.64434 2.66146 2.66385 2.67334 2.69825 2.72671 2.73156 2.74291 2.78352 2.79323 2.79655 2.82500 2.82523 2.84446 2.86940 2.88291 2.88774 2.92148 2.94910 2.95850 2.97244 2.97694 3.15510 3.17480 3.19402 3.34518 3.40975 3.41642 4.07042 4.08108 4.08478 4.09815 4.11193 4.12975 4.13611 4.15019 4.15563 4.26225 4.26582 4.26643 4.27824 4.32032 4.32279 4.34003 4.36196 4.39003 4.41152 4.45162 4.53850 4.62429 4.72454 4.75888 4.97601</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3827 4.0763 2.0326</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0513</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.9199 -111.3352 -155.3522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4260 4.4352 -2.6883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.3841 31.2006 -12.8164 -11.4260 4.4352 -2.6883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.0814 13.1986 21.4976 96.8072 38.4071 -19.4403 34.6668 38.3963 -17.9403 3.0269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4567.9076 -8256.7954 -991.9141 -302.6278 212.4252 30.9095 -21.5490 -39.9070 -33.6832 -2099.9730 -958.0215 -1763.1594 49.7252 21.7640 -28.2217</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.192756"
                                 y3="0.040168"
                                 z3="0.468164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.420352"
                                 y3="1.343685"
                                 z3="0.334527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.036178"
                                 y3="2.019072"
                                 z3="1.500101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.703026"
                                 y3="3.196384"
                                 z3="1.46757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.105153"
                                 y3="3.770344"
                                 z3="0.238508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.696473"
                                 y3="3.102415"
                                 z3="-0.940023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.036579"
                                 y3="1.920991"
                                 z3="-0.884903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.322353"
                                 y3="1.461319"
                                 z3="-1.825226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.948947"
                                 y3="3.502189"
                                 z3="-1.914505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.96075"
                                 y3="3.669147"
                                 z3="2.407407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.321314"
                                 y3="1.614302"
                                 z3="2.468991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.524441"
                                 y3="0.001131"
                                 z3="-0.415576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.234017"
                                 y3="-0.213678"
                                 z3="-1.847557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.014843"
                                 y3="-0.354798"
                                 z3="-2.978077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.356602"
                                 y3="-1.220862"
                                 z3="0.29395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.606099"
                                 y3="-1.366207"
                                 z3="-0.713142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.33508"
                                 y3="-2.54015"
                                 z3="-0.864574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.131172"
                                 y3="-3.647034"
                                 z3="-0.005638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.176366"
                                 y3="-3.489155"
                                 z3="1.026299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.543521"
                                 y3="-2.307007"
                                 z3="1.158942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.272657"
                                 y3="-2.23165"
                                 z3="1.962326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.008994"
                                 y3="-4.287807"
                                 z3="1.733989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.071486"
                                 y3="-2.588569"
                                 z3="-1.657434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.810309"
                                 y3="-0.543955"
                                 z3="-1.390667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="1.864745"
                                 y3="4.927939"
                                 z3="0.19118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.060707"
                                 y3="5.598614"
                                 z3="-1.085375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.067744"
                                 y3="5.694374"
                                 z3="1.411204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.112576"
                                 y3="5.916469"
                                 z3="-1.546963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.582786"
                                 y3="4.946468"
                                 z3="-1.795326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.122121"
                                 y3="6.047268"
                                 z3="1.852175">
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                                 <scalar dataType="xsd:integer">0</scalar>
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4.235994 2.847359 2.451486 3.758988 4.888074 5.846934 4.138796 2.510609 4.838028 9.944657 10.509083 10.896916 10.953853 9.850697 11.458561 10.497527 1.454799 0.000000 6.600139 7.536058 8.097685 9.129812 9.664986 9.195724 8.166345 8.064137 9.791574 9.678710 7.914479 7.362265 7.419321 7.692968 5.121522 4.891743 3.759315 2.450858 2.846088 4.235043 4.845395 2.512723 4.136202 5.843898 10.802046 11.619878 11.564259 12.030406 11.152355 11.957602 11.059561 1.454815 2.498731 0.000000 6.614948 7.002739 7.613134 8.288220 8.427856 7.878168 7.162800 7.010572 8.228414 8.920941 7.799156 7.539323 7.237902 7.230790 5.173670 4.206496 2.906764 2.793483 4.083988 5.082818 6.063127 4.554226 2.440562 4.692071 9.337556 9.906402 10.245908 10.439559 9.230526 10.876931 9.800500 2.136048 1.101462 3.119765 0.000000 6.576119 7.155872 8.040656 8.839008 8.875624 8.075149 7.195480 6.790117 8.325192 9.616477 8.304618 7.142533 6.582398 6.377876 5.143478 4.101968 2.771953 2.774285 4.150058 5.124107 6.137998 4.679726 2.183716 4.547024 9.882695 10.316819 10.945363 10.689779 9.602948 11.509791 10.649462 2.111824 1.096345 3.330968 1.778679 0.000000 6.592087 7.447361 7.823365 8.813584 9.457531 9.147152 8.188974 8.232470 9.819601 9.254285 7.541143 7.537181 7.771729 8.166460 5.173487 5.084113 4.082013 2.791490 2.904932 4.205599 4.703863 2.443403 4.549341 6.054979 10.556458 11.474106 11.198509 11.946576 11.067469 11.585431 10.609421 2.135840 3.120557 1.101510 3.410585 4.082584 0.000000 6.553610 7.663275 8.275590 9.414317 10.011352 9.505538 8.374025 8.233183 10.134767 9.979226 8.027312 7.144083 7.258365 7.579721 5.147264 5.130817 4.152094 2.774707 2.771222 4.102797 4.552583 2.184380 4.679337 6.141418 11.220258 12.059272 11.983267 12.390315 11.643515 12.289890 11.517581 2.112224 3.330704 1.096447 4.082232 3.958964 1.778666 0.000000 7.625270 6.135754 5.308184 3.919227 3.348985 4.526056 5.769430 6.647597 4.694139 3.584532 5.932612 8.533580 8.910174 9.346607 8.407055 8.416902 9.430592 10.398009 10.363559 9.441486 9.677380 11.195302 9.604927 7.791492 2.086074 2.549641 1.091235 3.223430 3.396489 1.777598 1.764426 11.506522 11.666272 12.456036 10.964688 11.693252 12.091137 12.921613 0.000000 7.647587 6.135370 5.765053 4.525723 3.349247 3.920340 5.310625 5.919118 3.584611 4.694826 6.655773 8.329865 8.357310 8.543552 8.371733 8.121855 9.123175 10.289773 10.467037 9.593898 9.998335 11.417661 9.120649 7.286090 2.085784 1.091208 2.548907 1.777589 1.764288 3.222300 3.396365 11.370395 11.359850 12.500093 10.696303 11.196928 12.309032 12.981674 2.124552 0.000000 1.096148 2.109869 2.531208 3.916841 4.783949 4.541490 3.414746 3.829912 5.491022 4.545126 2.260115 2.121551 3.406474 4.503261 2.120257 3.406276 4.545692 4.806436 3.957488 2.574440 2.324126 4.596938 5.488757 3.791987 6.139921 7.146071 6.750702 7.160842 7.243104 6.618235 6.612963 6.165349 7.161052 6.788361 7.169293 7.252107 6.654021 6.662038 7.823430 8.116315 0.000000 7.628603 8.523032 9.099667 10.083901 10.559831 10.065424 9.074103 8.926508 10.603164 10.633115 8.949720 8.358450 8.314888 8.490855 6.130566 5.767798 4.525906 3.349356 3.918393 5.307355 5.933075 3.583778 4.691697 6.651978 11.653974 12.422037 12.435952 12.862308 11.894870 12.880991 11.917286 2.085906 2.548715 1.091266 3.223968 3.394731 1.777641 1.764561 13.292038 13.281121 7.859539 0.000000 7.639638 8.284127 8.987434 9.802352 10.001896 9.372804 8.515559 8.250179 9.722857 10.454198 9.085887 8.357836 8.007250 7.942944 6.129467 5.308438 3.919534 3.349498 4.524962 5.764354 6.655662 4.693802 3.581866 5.925968 10.987085 11.551373 11.913751 12.017619 10.875222 12.490391 11.478289 2.085572 1.091248 2.548693 1.777589 1.764653 3.226123 3.393230 12.669441 12.380986 8.135600 2.123100 0.000000 2.491230 3.848851 4.803967 6.103546 6.631165 5.941069 4.600947 4.401148 6.618662 6.878017 4.759494 1.478179 2.375038 3.386398 2.996141 4.023288 4.961707 5.124110 4.340821 3.230176 3.027715 4.884366 5.851614 4.430334 8.000479 8.712982 8.827609 8.497601 8.692162 8.657462 8.872822 6.355232 7.400489 6.985131 7.752692 7.243621 7.205436 6.559181 9.854868 9.767469 2.556671 7.984177 8.295155 0.000000 3.478649 4.908816 5.754641 7.094787 7.717304 7.079312 5.738223 5.540695 7.773483 7.797772 5.553672 2.637521 3.399716 4.280841 3.731363 4.790525 5.515799 5.402772 4.469068 3.544263 3.134779 4.774351 6.446928 5.350188 9.090733 9.848106 9.858568 9.640843 9.835758 9.655679 9.851388 6.505676 7.670729 6.930212 8.139915 7.569778 7.174304 6.339393 10.903564 10.895265 3.326282 7.907677 8.467656 1.160100 0.000000 2.606924 2.999457 3.824755 4.802965 5.130064 4.497687 3.445286 3.432205 5.124007 5.598945 4.087464 1.553292 2.476570 3.468413 3.958229 4.803163 6.097979 6.685761 6.086525 4.785777 4.656492 6.807871 6.829098 4.703907 6.380159 6.973991 7.181250 6.563295 7.147594 6.861057 7.465213 8.034419 8.869666 8.861208 8.983770 8.643298 8.970255 8.631257 8.149774 7.994854 2.787165 9.875416 9.881279 2.458338 3.438160 0.000000 2.777437 3.176214 3.629728 4.647550 5.238395 4.890152 3.940166 4.179833 5.655674 5.275360 3.634222 2.170060 3.414493 4.482360 4.204406 5.257615 6.536930 6.977533 6.198055 4.831226 4.483691 6.811014 7.360104 5.287894 6.469956 7.236940 7.068529 6.879631 7.532844 6.637157 7.273694 8.338440 9.277673 9.032869 9.361474 9.169935 9.026653 8.775991 8.077846 8.203270 2.522684 10.086192 10.272832 2.724547 3.517694 1.093406 0.000000 2.870958 2.692907 3.493110 4.216708 4.318709 3.639998 2.787266 2.838441 4.190313 5.068654 4.004794 2.176381 2.718804 3.522794 4.265100 4.897367 6.258249 7.032670 6.588131 5.306237 5.314613 7.404088 6.874683 4.570205 5.493499 5.979955 6.360074 5.510467 6.179744 6.062496 6.754288 8.391302 9.090308 9.328041 9.097489 8.824607 9.418174 9.211049 7.276622 6.996742 3.237498 10.323057 10.140796 3.403825 4.459727 1.090822 1.776664 0.000000 3.560219 4.051393 4.911323 5.841446 6.076707 5.357565 4.337929 4.136795 5.851628 6.630608 5.159359 2.193858 2.744872 3.553469 4.769922 5.558529 6.786142 7.342390 6.749679 5.511375 5.350684 7.424876 7.487120 5.454903 7.273026 7.743022 8.097125 7.221558 7.908414 7.732435 8.451493 8.645121 9.486457 9.459655 9.692330 9.184287 9.654365 9.141953 9.027631 8.759052 3.737528 10.449548 10.469366 2.680389 3.462307 1.092611 1.781697 1.782886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3057530 0.1228744 0.1020529</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 415 416 416 416 416 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 423 RedAO= T EigKep= 3.85D-04 NBF= 423</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 423 1.00D-06 EigRej= -1.00D+00 NBFU= 423</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 416 416 416 416 416 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.11772600e+00 1.60374257e+00 7.99685509e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 6 6 6 6 6 1 1 1 1 7 6 6 1 1 1 1 7 6 6 1 1 1 1 1 1 1 1 1 6 7 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012635096 0.000300557 -0.042399915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768248 -0.006011517 0.007021318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005602475 -0.002528762 -0.002079574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876676 0.001194795 0.000559060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919979 0.003512610 0.001224788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001771195 -0.002829546 -0.000470314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017649574 -0.000047497 -0.003292765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007875371 -0.001228560 -0.000744905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088521 -0.000184468 0.000127838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011237 0.000049305 -0.000143215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872037 -0.001439934 0.002070580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016651472 0.000500937 0.021822505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647467 -0.012404838 -0.002293523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079069 0.002489439 0.001153392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152530 -0.001764966 0.008487603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325146 -0.001003230 -0.000578151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869450 0.001296427 0.000313365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592273 -0.002653654 -0.000598075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001951027 -0.000770180 0.000123369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028362 0.002939016 0.002489355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434927 -0.001343783 0.000064962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116721 0.000199419 -0.000040269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138158 -0.000023706 -0.000037097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168532 -0.000117269 -0.000109341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002975305 0.004499746 -0.001566462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013720471 -0.016728986 0.009878930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015714525 -0.017317245 0.008211592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215218 0.002022670 -0.001693589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891135 0.001894465 -0.000956854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134193 0.001546731 0.000643946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001375674 0.001339858 -0.000406319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662787 -0.004454439 -0.001491896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016500615 0.015255398 0.008522441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015278158 0.017204018 0.009562679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002543358 -0.000977872 0.000151362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001659469 -0.001484088 -0.000312849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090048 -0.002593152 -0.001147458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001030229 -0.001550289 -0.000845486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009083303 0.010857538 -0.007594752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011431780 0.009538946 -0.006293682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888129 -0.000517922 0.016244359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011782732 -0.009342038 -0.005931219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009609557 -0.010147466 -0.008290617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059359772 0.019085016 -0.028523158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027126011 -0.013586236 0.016803786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022670847 -0.003630604 0.000222176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148110 0.009086752 0.010558312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703578 0.008787036 -0.004573280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016939199 0.003081565 -0.003842955</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059359772</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009919863</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875201715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875591321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003896055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875594579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875595614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875595845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875595875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875595875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1033.69875596</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023664015794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.521873239488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.401383363064e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 ints in memory in canonical form, NReq=4059865431.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      815805 IEndB=      815805 NGot=  5502926848 MDV=  1481173718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1481173718 LenY=  1480994348</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  89676 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT58358.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-07-11T17:30:22.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H N C C H H H H H H H H H C N C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.220667 0.109168 -0.203685 -0.200239 0.332705 -0.187888 -0.205248 0.161289 0.147488 0.141318 0.140836 -0.076896 0.407860 -0.501326 0.137440 -0.189963 -0.194401 0.339385 -0.205191 -0.196068 0.140190 0.141435 0.140332 0.149467 -0.475115 -0.316932 -0.312890 0.143818 0.168509 0.140643 0.167398 -0.477215 -0.316352 -0.312937 0.142898 0.167587 0.139518 0.169745 0.169796 0.169004 0.189562 0.167883 0.167244 0.374293 -0.490050 -0.460247 0.200361 0.194603 0.181535</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.24676 -10.24529 -10.22915 -10.22675 -10.22519 -10.21521 -10.21499 -10.21231 -10.21221 -10.20781 -10.19184 -10.18963 -10.18907 -10.18635 -10.18536 -10.18410 -10.18393 -10.18346 -10.17864 -10.17859 -0.94705 -0.94365 -0.93141 -0.91497 -0.86909 -0.84004 -0.83481 -0.77406 -0.74914 -0.74529 -0.74256 -0.72003 -0.71644 -0.70473 -0.68597 -0.65653 -0.63277 -0.61004 -0.59807 -0.58203 -0.57278 -0.56482 -0.52526 -0.52268 -0.49399 -0.48601 -0.48070 -0.46994 -0.46289 -0.45984 -0.45409 -0.44880 -0.44212 -0.43823 -0.42140 -0.41956 -0.41682 -0.41501 -0.41293 -0.40623 -0.40312 -0.40007 -0.39214 -0.38951 -0.38373 -0.38035 -0.37816 -0.37733 -0.36945 -0.36455 -0.35911 -0.35328 -0.35120 -0.34303 -0.34063 -0.33150 -0.32659 -0.32558 -0.28493 -0.27744 -0.25055 -0.24485 -0.19490 -0.18588</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="334">-0.01666 -0.00167 0.00222 0.00551 0.01543 0.02249 0.03683 0.05511 0.08126 0.09166 0.09260 0.10947 0.11098 0.11388 0.12313 0.12834 0.13210 0.13386 0.14447 0.14916 0.15639 0.16243 0.16527 0.16945 0.17068 0.17197 0.17522 0.17628 0.17831 0.17955 0.18563 0.18749 0.19029 0.19587 0.20992 0.21244 0.21700 0.22813 0.23598 0.25099 0.25451 0.25769 0.26010 0.26796 0.29228 0.29925 0.32669 0.33203 0.33950 0.34325 0.35381 0.36110 0.37402 0.39076 0.39679 0.40977 0.46248 0.48107 0.48457 0.49597 0.49877 0.50626 0.50861 0.51569 0.52146 0.52519 0.53127 0.53903 0.54134 0.54312 0.55093 0.55862 0.56427 0.56777 0.57065 0.58018 0.58485 0.58891 0.59024 0.59475 0.59840 0.60060 0.60648 0.61324 0.61587 0.62523 0.62740 0.63599 0.65079 0.65697 0.66960 0.67716 0.68436 0.68856 0.70361 0.70751 0.71026 0.71548 0.72560 0.73295 0.73837 0.74486 0.75348 0.76258 0.77496 0.78282 0.78366 0.80593 0.80852 0.81380 0.81765 0.82585 0.82768 0.82945 0.84004 0.84555 0.85016 0.85696 0.85815 0.86038 0.86698 0.86821 0.87626 0.87920 0.88322 0.89356 0.90207 0.90722 0.91202 0.91489 0.92644 0.93071 0.93959 0.94578 0.94975 0.95102 0.95561 0.96321 0.97059 0.97619 0.98084 0.98168 0.98871 0.99256 0.99790 1.01025 1.01462 1.02974 1.03468 1.04109 1.04841 1.06679 1.07295 1.08010 1.10579 1.11693 1.15327 1.17827 1.18272 1.18881 1.19622 1.21311 1.23228 1.24369 1.25194 1.25901 1.26738 1.31832 1.32330 1.33936 1.34578 1.35332 1.35843 1.38115 1.38844 1.40560 1.42173 1.43277 1.44000 1.45521 1.46698 1.47682 1.48419 1.49284 1.51563 1.51629 1.52059 1.52260 1.53350 1.55854 1.56300 1.57216 1.58405 1.59269 1.60863 1.61393 1.61930 1.62974 1.66590 1.67803 1.69644 1.72186 1.74738 1.78015 1.79108 1.79562 1.80989 1.81376 1.83677 1.83842 1.84899 1.85972 1.87923 1.88097 1.89277 1.91287 1.92146 1.92964 1.94225 1.94608 1.95378 1.95949 1.96280 1.96640 1.96954 1.97536 1.98287 1.99507 2.00469 2.00931 2.02268 2.03700 2.04201 2.05652 2.06020 2.06428 2.06819 2.09032 2.10268 2.10766 2.11009 2.13430 2.14981 2.15319 2.15425 2.15804 2.16187 2.16340 2.18272 2.19509 2.20931 2.21858 2.22317 2.24427 2.25024 2.25672 2.25932 2.28068 2.29533 2.30342 2.30537 2.31122 2.31427 2.32537 2.33387 2.37573 2.40839 2.41497 2.43286 2.44596 2.45971 2.49416 2.51219 2.52261 2.56315 2.57182 2.57448 2.58043 2.58945 2.60381 2.60561 2.60962 2.65666 2.66815 2.68452 2.68661 2.70141 2.70701 2.74961 2.79018 2.80021 2.82237 2.82594 2.84384 2.86877 2.87053 2.89225 2.90704 2.94128 2.95407 2.98368 2.98852 3.00112 3.17847 3.20634 3.21311 3.34110 3.41712 3.42203 4.04838 4.05056 4.07509 4.08828 4.09884 4.11369 4.13286 4.14627 4.14860 4.22737 4.26978 4.27303 4.27811 4.30689 4.34096 4.35700 4.36401 4.36886 4.42585 4.46804 4.52327 4.56643 4.75722 4.77113 4.97857</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H N C C H H H H H H H H H C N C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.291574 0.171092 -0.206545 -0.202511 0.365111 -0.211794 -0.218664 0.152299 0.140589 0.138015 0.136315 -0.067908 0.415438 -0.512581 0.157919 -0.189242 -0.208781 0.364811 -0.205544 -0.198993 0.136469 0.136848 0.136943 0.139885 -0.474739 -0.317254 -0.317205 0.155813 0.168679 0.155243 0.168111 -0.473943 -0.316862 -0.316904 0.154909 0.168840 0.154501 0.168758 0.166479 0.166305 0.170127 0.165077 0.164984 0.393030 -0.502897 -0.444513 0.184642 0.194810 0.186410</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.03866555e+00 1.68421164e+00 1.08292709e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.1818 4.2808 2.7525</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2631</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.8593 -106.8440 -151.6667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.0586 -6.8382 -1.6206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4026 29.6126 -15.2100 -15.0586 -6.8382 -1.6206</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.3191 43.0193 78.6993 160.0938 50.1739 -3.1545 31.9429 20.0323 21.4856 8.3436</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3668.5740 -8305.2835 -1436.6423 -404.8792 -55.4746 -114.9426 -128.0236 -192.6550 -89.0138 -2059.5338 -819.4784 -1794.0687 26.7569 -34.3962 -28.8007</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1033.698756</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.306E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.72E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.7079958,22.0162659,-11.3082701,-11.1957106,-5.0840398,-1.2048652</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H24N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0386656 1.6842116 1.0829271</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.19275568"
                        y3="0.04016812"
                        z3="0.46816434">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000065799 -0.000009585 0.000046790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003042 0.000000530 -0.000016895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007457 0.000014573 0.000009558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013127 -0.000016982 0.000013059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011935 0.000008016 -0.000018807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007576 0.000004550 0.000008190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003921 -0.000008320 0.000005259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003074 0.000005450 0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000529 -0.000002644 0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000806 0.000000899 -0.000000686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005170 -0.000001928 -0.000002993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081314 -0.000003676 -0.000102820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010687 0.000013425 0.000039245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000106 -0.000002826 -0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001574 0.000030275 -0.000021610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019065 0.000016114 0.000015597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006617 -0.000024619 0.000009181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031492 0.000007508 -0.000042160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000036103 0.000030862 0.000027243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018770 -0.000051662 0.000009285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004131 0.000006878 -0.000005563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003440 -0.000007283 -0.000006724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003058 0.000006554 0.000000938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003160 -0.000003723 -0.000002289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017167 -0.000007679 0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003245 0.000014758 0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005113 0.000013500 0.000005011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000894 -0.000003435 0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001848 0.000003846 0.000005008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003130 0.000000162 0.000001398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004448 -0.000004754 0.000002798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002665 -0.000000004 0.000016401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006492 -0.000011204 0.000002268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002126 -0.000011337 -0.000009529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001613 0.000003141 0.000002227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005109 -0.000002690 0.000000608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000657 0.000000698 0.000001062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002502 0.000003358 -0.000001344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000009299 -0.000004433 0.000003640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003715 -0.000004292 0.000003260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000008342 0.000001912 -0.000011579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000024 0.000009085 0.000004118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000192 0.000005036 0.000001838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000010377 -0.000006459 0.000014971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000012466 0.000006058 -0.000008245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000014437 -0.000009716 0.000008338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000000668 -0.000001951 -0.000011591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000000220 -0.000005769 -0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000004457 -0.000000216 -0.000000699</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.42035227"
                        y3="1.34368535"
                        z3="0.33452686"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.03617845"
                        y3="2.01907172"
                        z3="1.50010139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70302608"
                        y3="3.1963845"
                        z3="1.46756977"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.10515335"
                        y3="3.77034406"
                        z3="0.23850816"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.69647261"
                        y3="3.1024149"
                        z3="-0.94002318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03657885"
                        y3="1.92099095"
                        z3="-0.88490335"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.32235337"
                        y3="1.46131897"
                        z3="-1.82522556"/>
                  <atom elementType="H"
                        id="a9"
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                  <bond atomRefs2="a4 a10" order="S"/>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  <atom elementType="C"
                        id="a33"
                        x3="2.951248"
                        y3="-4.87266"
                        z3="-1.098773">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="1.753591"
                        y3="-5.852616"
                        z3="0.863103">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="3.748667"
                        y3="-4.159734"
                        z3="-0.835944">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="2.620322"
                        y3="-4.65091"
                        z3="-2.120188">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="2.112198"
                        y3="-5.495775"
                        z3="1.841567">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="0.722988"
                        y3="-6.205651"
                        z3="0.98727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="2.688507"
                        y3="6.563999"
                        z3="1.189394">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.681933"
                        y3="6.482795"
                        z3="-0.933596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.590722"
                        y3="0.0215"
                        z3="1.489347">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.36099"
                        y3="-6.709407"
                        z3="0.566731">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.376734"
                        y3="-5.877535"
                        z3="-1.101744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a44"
                        x3="-3.340667"
                        y3="-1.14555"
                        z3="0.035989">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a45"
                        x3="-4.000124"
                        y3="-2.013709"
                        z3="0.432534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a46"
                        x3="-3.363407"
                        y3="1.296856"
                        z3="-0.242514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.556981"
                        y3="1.454152"
                        z3="0.822063">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.802649"
                        y3="2.149117"
                        z3="-0.628641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.315487"
                        y3="1.216757"
                        z3="-0.77254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" 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="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="C21H24N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2514999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H24N4/c1-21(14-22,15-23)20(16-6-10-18(11-7-16)24(2)3)17-8-12-19(13-9-17)25(4)5/h6-13,20H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,26,27,33,34,3,7,16,20,4,6,17,19,13,44,2,15,5,18,1,12,14,45,25,32/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.3,17.3,18.3,19.3,22.1,23.1/rA:49nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHNCCHHHHHHHHHC2N1CHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;s18;s32;s32;s33;s33;s34;s34;s27;s26;s1;s34;s33;s12;s44;s12;s46;s46;s46;/rC:-1.1928,.0402,.4682;-.4204,1.3437,.3345;-.0362,2.0191,1.5001;.703,3.1964,1.4676;1.1052,3.7703,.2385;.6965,3.1024,-.94;-.0366,1.921,-.8849;-.3224,1.4613,-1.8252;.9489,3.5022,-1.9145;.9607,3.6691,2.4074;-.3213,1.6143,2.469;-2.5244,.0011,-.4156;-2.234,-.2137,-1.8476;-2.0148,-.3548,-2.9781;-.3566,-1.2209,.2939;.6061,-1.3662,-.7131;1.3351,-2.5402,-.8646;1.1312,-3.647,-.0056;.1764,-3.4892,1.0263;-.5435,-2.307,1.1589;-1.2727,-2.2317,1.9623;-.009,-4.2878,1.734;2.0715,-2.5886,-1.6574;.8103,-.544,-1.3907;1.8647,4.9279,.1912;2.0607,5.5986,-1.0854;2.0677,5.6944,1.4112;1.1126,5.9165,-1.547;2.5828,4.9465,-1.7953;1.1221,6.0473,1.8522;2.5931,5.0978,2.1663;1.8334,-4.8301,-.1686;2.9512,-4.8727,-1.0988;1.7536,-5.8526,.8631;3.7487,-4.1597,-.8359;2.6203,-4.6509,-2.1202;2.1122,-5.4958,1.8416;.723,-6.2057,.9873;2.6885,6.564,1.1894;2.6819,6.4828,-.9336;-1.5907,.0215,1.4893;2.361,-6.7094,.5667;3.3767,-5.8775,-1.1017;-3.3407,-1.1456,.036;-4.0001,-2.0137,.4325;-3.3634,1.2969,-.2425;-3.557,1.4542,.8221;-2.8026,2.1491,-.6286;-4.3155,1.2168,-.7725;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 14 12 12 1 1 1 1 1 1 1 1 1 12 14 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 2 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">-3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/Gau-317897.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 33 33 33 34 34 34 44 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 12 15 41 3 7 4 11 5 10 6 25 7 9 8 13 44 46 14 16 20 17 24 18 23 19 32 20 22 21 26 27 28 29 40 30 31 39 33 34 35 36 43 37 38 42 45 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.5211 1.5987 1.5231 1.0961 1.4008 1.4027 1.3905 1.0881 1.4148 1.0832 1.415 1.3854 1.3915 1.0831 1.085 1.4768 1.4782 1.5533 1.1602 1.4008 1.401 1.3901 1.0848 1.4158 1.0832 1.4147 1.3854 1.3904 1.0831 1.0875 1.4553 1.455 1.1014 1.0963 1.0912 1.1014 1.0964 1.0912 1.4548 1.4548 1.1015 1.0963 1.0912 1.1015 1.0964 1.0913 1.1601 1.0934 1.0908 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 44 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 18 18 33 32 32 32 35 35 36 32 32 32 37 37 38 12 12 12 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">12 15 41 15 41 41 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 44 46 44 46 46 16 20 20 17 24 24 18 23 23 19 32 32 20 22 22 19 21 21 26 27 27 28 29 40 29 40 40 30 31 39 31 39 39 33 34 34 35 36 43 36 43 43 37 38 42 38 42 42 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">113.2876 114.8795 106.3084 111.9533 102.2479 106.9645 118.6425 124.612 116.7364 122.3124 119.321 118.3666 120.9902 118.4072 120.6018 116.7412 121.6341 121.6245 121.3298 120.5179 118.1523 121.8714 120.4647 117.6551 112.0697 108.0608 111.5891 106.9756 109.6079 108.3502 123.0557 119.8685 117.0737 121.7585 119.9834 118.2509 121.2385 118.2943 120.4667 116.9025 121.5481 121.5495 120.9232 120.6524 118.4242 122.083 119.46 118.457 119.2676 119.209 118.2927 112.6261 110.9797 109.152 108.0727 108.3328 107.5154 112.624 110.9569 109.1903 108.061 108.3268 107.5197 119.322 119.2707 118.3607 112.6281 110.9658 109.165 108.0544 108.3243 107.5423 112.6066 110.9908 109.1894 108.0425 108.3241 107.5256 108.9114 109.5511 110.821 108.8601 109.1831 109.4821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">13 44 13 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">14 45 14 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">6 21 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3318</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8745</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3181</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.221</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">12 12 15 15 41 41 2 2 2 15 15 15 41 41 41 2 2 12 12 41 41 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 44 44 44 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 32 32 17 17 19 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 18 18 18 34 34 34 18 18 18 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 46 46 46 46 46 46 46 46 46 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 32 32 32 32 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 7 3 7 3 7 13 44 46 13 44 46 13 44 46 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 47 48 49 47 48 49 47 48 49 17 24 17 24 19 21 19 21 18 23 18 23 19 32 19 32 20 22 20 22 33 34 33 34 15 21 15 21 28 29 40 28 29 40 30 31 39 30 31 39 35 36 43 35 36 43 37 38 42 37 38 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">129.3064 -51.8313 -100.2839 78.5785 17.8021 -163.3355 75.7907 -166.5904 -47.5675 -56.0702 61.5487 -179.4283 -170.2386 -52.6197 66.4032 -43.3707 137.1603 87.6846 -91.7843 -161.0865 19.4446 178.2066 -1.7288 -0.745 179.3196 -178.5229 2.5799 0.3591 -178.5381 -0.0357 179.6425 179.9002 -0.4215 1.1713 -178.6736 -178.4999 1.6552 -1.5522 178.4412 178.2927 -1.7139 -169.7337 -10.3733 10.429 169.7894 0.8131 179.7399 -179.1805 -0.2536 -54.2848 64.6801 -174.4099 -179.0297 -60.0648 60.8452 64.566 -176.4691 -55.5591 -178.6506 2.3365 0.8323 -178.1807 178.7703 -1.2341 -0.7299 179.2658 0.232 -179.4962 179.2615 -0.4668 -1.3726 178.589 178.3498 -1.6886 1.471 -178.3847 -178.4906 1.6537 9.9363 169.8859 -170.1038 -10.1543 -0.4404 179.5639 179.4184 -0.5773 59.8341 -61.4831 -179.8028 -99.7148 138.9681 20.6484 -59.8707 61.4136 179.7487 99.6904 -139.0254 -20.6903 60.0137 -61.2712 -179.6236 -100.1177 138.5974 20.245 -59.8832 61.3894 179.7516 100.2586 -138.4688 -20.1066</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00074 0.00093 0.00158 0.00181 0.00284 0.00356 0.00366 0.00515 0.00557 0.00916 0.01332 0.01354 0.01387 0.01430 0.01506 0.01562 0.01715 0.01741 0.01996 0.02040 0.02127 0.02191 0.02300 0.02334 0.02626 0.02637 0.02743 0.02774 0.02889 0.02940 0.04728 0.04740 0.04809 0.05123 0.05523 0.05879 0.06092 0.06438 0.06447 0.06466 0.06472 0.06556 0.06564 0.06628 0.06647 0.07524 0.07920 0.08147 0.08919 0.09606 0.11987 0.12033 0.12269 0.12510 0.12605 0.12662 0.12792 0.12920 0.12949 0.13323 0.13395 0.13550 0.13598 0.14760 0.15839 0.16532 0.16756 0.16866 0.17314 0.17364 0.17847 0.18216 0.18328 0.18510 0.18530 0.18618 0.18706 0.18905 0.19298 0.19881 0.20001 0.20117 0.20966 0.21154 0.21916 0.24146 0.24389 0.24420 0.25742 0.27392 0.28783 0.29163 0.29256 0.29995 0.31542 0.31923 0.31963 0.31977 0.32056 0.32635 0.33184 0.33238 0.33286 0.33312 0.33536 0.34301 0.34629 0.34807 0.34820 0.35038 0.35451 0.35473 0.35576 0.35639 0.35737 0.35890 0.35954 0.36337 0.36500 0.36993 0.37030 0.37088 0.37312 0.38417 0.39568 0.39608 0.39998 0.40660 0.40713 0.44617 0.45255 0.45896 0.46153 0.50227 0.50420 0.52019 0.52687 0.53501 0.53647 1.26814 1.26953</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 79.57 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062892 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="248">2.87439 3.02114 2.87816 2.07142 2.64717 2.65072 2.62770 2.05615 2.67363 2.04686 2.67387 2.61797 2.62948 2.04683 2.05031 2.79082 2.79335 2.93530 2.19243 2.64707 2.64755 2.62698 2.05002 2.67551 2.04690 2.67346 2.61802 2.62754 2.04670 2.05515 2.75005 2.74959 2.08131 2.07172 2.06208 2.08144 2.07188 2.06214 2.74917 2.74920 2.08146 2.07179 2.06216 2.08155 2.07198 2.06219 2.19227 2.06624 2.06135 2.06474 1.97724 2.00503 1.85543 1.95395 1.78456 1.86688 2.07070 2.17489 2.03743 2.13475 2.08254 2.06589 2.11168 2.06660 2.10490 2.03752 2.12292 2.12275 2.11761 2.10343 2.06215 2.12706 2.10251 2.05347 1.95599 1.88602 1.94760 1.86708 1.91302 1.89107 2.14773 2.09210 2.04332 2.12509 2.09411 2.06387 2.11601 2.06462 2.10254 2.04033 2.12141 2.12144 2.11051 2.10578 2.06689 2.13075 2.08497 2.06747 2.08161 2.08059 2.06460 1.96570 1.93696 1.90506 1.88622 1.89076 1.87650 1.96566 1.93656 1.90573 1.88602 1.89066 1.87657 2.08256 2.08167 2.06578 1.96573 1.93672 1.90529 1.88590 1.89061 1.87697 1.96536 1.93716 1.90571 1.88570 1.89061 1.87668 1.90086 1.91203 1.93419 1.89997 1.90560 1.91082 3.12993 3.13940 3.16460 3.09309 2.25682 -0.90463 -1.75028 1.37145 0.31071 -2.85074 1.32280 -2.90755 -0.83021 -0.97861 1.07423 -3.13162 -2.97122 -0.91839 1.15895 -0.75696 2.39390 1.53039 -1.60194 -2.81149 0.33937 3.11029 -0.03017 -0.01300 3.12972 -3.11581 0.04503 0.00627 -3.11608 -0.00062 3.13535 3.13985 -0.00736 0.02044 -3.11844 -3.11541 0.02889 -0.02709 3.11439 3.11179 -0.02991 -2.96241 -0.18105 0.18202 2.96338 0.01419 3.13705 -3.12729 -0.00443 -0.94745 1.12888 -3.04403 -3.12466 -1.04833 1.06195 1.12689 -3.07997 -0.96969 -3.11804 0.04078 0.01453 -3.10984 3.12013 -0.02154 -0.01274 3.12878 0.00405 -3.13280 3.12870 -0.00815 -0.02396 3.11697 3.11279 -0.02947 0.02567 -3.11340 -3.11525 0.02886 0.17342 2.96507 -2.96887 -0.17723 -0.00769 3.13398 3.13144 -0.01007 1.04430 -1.07308 -3.13815 -1.74035 2.42545 0.36038 -1.04494 1.07187 3.13721 1.73993 -2.42645 -0.36111 1.04744 -1.06938 -3.13502 -1.74738 2.41898 0.35334 -1.04516 1.07145 3.13726 1.74984 -2.41674 -0.35093</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000008 0.003489 0.000629</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.320509e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0533330149</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">PMMA</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">3.900000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.222000</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 1.521060 0.000000 2.513687 1.400821 0.000000 3.815036 2.445048 1.390520 0.000000 4.387179 2.867936 2.441559 1.414824 0.000000 3.863875 2.442316 2.768505 2.409435 1.414951 0.000000 2.589408 1.402702 2.387021 2.776288 2.446572 1.391462 0.000000 2.834944 2.165172 3.383901 3.860616 3.410039 2.124802 1.084975 0.000000 4.716947 3.404741 3.850928 3.404765 2.175264 1.083133 2.128738 2.406101 0.000000 4.644108 3.407645 2.130685 1.083153 2.176055 3.405336 3.858759 4.943282 4.325152 0.000000 2.690840 2.153829 1.088066 2.134268 3.414437 3.856390 3.379903 4.296941 4.938899 2.422781 0.000000 1.598721 2.606204 3.732741 4.916546 5.273400 4.501921 3.177356 2.994737 5.154475 5.793974 3.972005 0.000000 2.551711 3.236703 4.585028 5.589705 5.601263 4.517505 3.211268 2.541765 4.893199 6.586925 5.062858 1.476840 0.000000 3.564885 4.049764 5.440997 6.305671 6.090779 4.843265 3.670711 2.737128 4.979114 7.351852 6.034563 2.636814 1.160184 0.000000 1.523057 2.565661 3.471980 4.691723 5.201148 4.617616 3.370957 3.418505 5.374843 5.487650 3.573543 2.587706 3.020787 3.769083 0.000000 2.570847 3.081352 4.095251 5.057879 5.247747 4.475291 3.353835 3.177052 5.026141 5.934509 4.457522 3.429059 3.268253 3.608630 1.400769 0.000000 3.850219 4.427591 5.315876 6.224646 6.410304 5.679089 4.667295 4.436405 6.145023 7.028609 5.578151 4.642802 4.372320 4.523786 2.438131 1.390139 0.000000 4.384129 5.237387 5.977852 7.013275 7.421441 6.827672 5.756705 5.614170 7.401917 7.705734 5.992926 5.180798 5.148310 5.437980 2.861736 2.445084 1.415819 0.000000 3.826504 4.918432 5.532651 6.720754 7.360950 6.898241 5.741753 5.734728 7.623916 7.332394 5.326756 4.642787 4.979734 5.537203 2.442446 2.777991 2.412184 1.414734 0.000000 2.531385 3.744647 4.369066 5.651234 6.363923 5.933387 4.723373 4.811907 6.739457 6.287758 4.140322 3.425005 4.034704 4.805292 1.401021 2.389859 2.770941 2.440597 1.390434 0.000000 2.720306 4.019848 4.450974 5.797557 6.682026 6.383835 5.184500 5.374630 7.269268 6.324999 3.994135 3.493809 4.417198 5.336759 2.155070 3.381841 3.858345 3.413881 2.134744 1.087541 0.000000 4.662078 5.817338 6.311273 7.522704 8.271130 7.890716 6.738585 6.768948 8.655241 8.044067 5.955893 5.416927 5.863167 6.457210 3.405979 3.860381 3.407840 2.176435 1.083064 2.130720 2.424203 0.000000 4.699329 5.063574 5.970145 6.715952 6.705532 5.898528 5.037546 4.707463 6.198670 7.544247 6.357436 5.419530 4.920732 4.840652 3.402077 2.129134 1.083173 2.175539 3.406605 3.853506 4.940986 4.326379 0.000000 2.794409 2.837958 3.955020 4.708627 4.621073 3.675874 2.654990 2.343691 4.082267 5.674348 4.564604 3.516885 3.096086 3.246095 2.158198 1.084823 2.130013 3.413263 3.862359 3.382560 4.292974 4.944812 2.417060 0.000000 5.771944 4.253127 3.713259 2.444799 1.385368 2.444794 3.716816 4.568013 2.702843 2.704335 4.576840 6.626201 6.884222 7.280296 6.538555 6.482150 7.560920 8.608544 8.625284 7.686400 8.014984 9.530012 7.743255 5.792728 0.000000 6.625317 5.126031 4.888225 3.759193 2.451188 2.848381 4.238362 4.831518 2.513657 4.139115 5.846561 7.266638 7.266933 7.458924 7.365540 7.124829 8.174031 9.354779 9.518270 8.620777 9.039516 10.486840 8.207152 6.275975 1.455266 0.000000 6.594712 5.126241 4.235828 2.847030 2.450242 3.758578 4.892719 5.840017 4.137357 2.513842 4.844945 7.539118 8.001858 8.516207 7.412571 7.516719 8.574576 9.494552 9.384171 8.420477 8.618809 10.201028 8.833102 6.953299 1.455022 2.498424 0.000000 6.626176 5.176894 5.078774 4.080931 2.791741 2.908680 4.209837 4.688797 2.447573 4.550885 6.057439 7.035564 6.990618 7.152456 7.515913 7.347731 8.487024 9.686931 9.796119 8.814201 9.186746 10.777283 8.559637 6.469380 2.136374 1.101384 3.116476 0.000000 6.591652 5.151228 5.127228 4.152443 2.775454 2.773130 4.104077 4.537289 2.183936 4.682469 6.141785 7.241811 7.059137 7.116214 7.144301 6.702856 7.646733 8.897104 9.214780 8.432934 8.972724 10.219845 7.553623 5.783612 2.112376 1.096309 3.332637 1.778792 0.000000 6.584785 5.177468 4.206184 2.907077 2.790805 4.080405 5.085307 6.053157 4.549208 2.447404 4.702675 7.415921 8.009439 8.611523 7.578945 7.861727 9.009430 9.870717 9.618726 8.546861 8.619025 10.397460 9.369969 7.352378 2.136186 3.116316 1.101450 3.401667 4.080388 0.000000 6.541845 5.150672 4.103093 2.770542 2.773506 4.150628 5.129995 6.136426 4.679939 2.182604 4.551937 7.670141 8.223349 8.799320 7.220215 7.349978 8.313025 9.128307 8.993078 8.104561 8.288922 9.749199 8.600725 6.903562 2.111946 3.332783 1.096393 4.080481 3.964486 1.778782 0.000000 5.769106 6.591507 7.293207 8.269155 8.640787 8.050588 7.041787 6.853703 8.559019 8.923800 7.289030 6.510961 6.377620 6.536839 4.246957 3.714992 2.444667 1.385395 2.443734 3.711909 4.576096 2.703449 2.701382 4.572843 9.764685 10.471360 10.644933 10.858517 9.939225 11.086300 10.226959 0.000000 6.615432 7.215607 7.948260 8.760713 8.938563 8.289212 7.424725 7.166833 8.649435 9.445520 8.094399 7.362322 7.010975 6.971723 5.120271 4.235994 2.847359 2.451486 3.758988 4.888074 5.846934 4.138796 2.510609 4.838028 9.944657 10.509083 10.896916 10.953853 9.850697 11.458561 10.497527 1.454799 0.000000 6.600139 7.536058 8.097685 9.129812 9.664986 9.195724 8.166345 8.064137 9.791574 9.678710 7.914479 7.362265 7.419321 7.692968 5.121522 4.891743 3.759315 2.450858 2.846088 4.235043 4.845395 2.512723 4.136202 5.843898 10.802046 11.619878 11.564259 12.030406 11.152355 11.957602 11.059561 1.454815 2.498731 0.000000 6.614948 7.002739 7.613134 8.288220 8.427856 7.878168 7.162800 7.010572 8.228414 8.920941 7.799156 7.539323 7.237902 7.230790 5.173670 4.206496 2.906764 2.793483 4.083988 5.082818 6.063127 4.554226 2.440562 4.692071 9.337556 9.906402 10.245908 10.439559 9.230526 10.876931 9.800500 2.136048 1.101462 3.119765 0.000000 6.576119 7.155872 8.040656 8.839008 8.875624 8.075149 7.195480 6.790117 8.325192 9.616477 8.304618 7.142533 6.582398 6.377876 5.143478 4.101968 2.771953 2.774285 4.150058 5.124107 6.137998 4.679726 2.183716 4.547024 9.882695 10.316819 10.945363 10.689779 9.602948 11.509791 10.649462 2.111824 1.096345 3.330968 1.778679 0.000000 6.592087 7.447361 7.823365 8.813584 9.457531 9.147152 8.188974 8.232470 9.819601 9.254285 7.541143 7.537181 7.771729 8.166460 5.173487 5.084113 4.082013 2.791490 2.904932 4.205599 4.703863 2.443403 4.549341 6.054979 10.556458 11.474106 11.198509 11.946576 11.067469 11.585431 10.609421 2.135840 3.120557 1.101510 3.410585 4.082584 0.000000 6.553610 7.663275 8.275590 9.414317 10.011352 9.505538 8.374025 8.233183 10.134767 9.979226 8.027312 7.144083 7.258365 7.579721 5.147264 5.130817 4.152094 2.774707 2.771222 4.102797 4.552583 2.184380 4.679337 6.141418 11.220258 12.059272 11.983267 12.390315 11.643515 12.289890 11.517581 2.112224 3.330704 1.096447 4.082232 3.958964 1.778666 0.000000 7.625270 6.135754 5.308184 3.919227 3.348985 4.526056 5.769430 6.647597 4.694139 3.584532 5.932612 8.533580 8.910174 9.346607 8.407055 8.416902 9.430592 10.398009 10.363559 9.441486 9.677380 11.195302 9.604927 7.791492 2.086074 2.549641 1.091235 3.223430 3.396489 1.777598 1.764426 11.506522 11.666272 12.456036 10.964688 11.693252 12.091137 12.921613 0.000000 7.647587 6.135370 5.765053 4.525723 3.349247 3.920340 5.310625 5.919118 3.584611 4.694826 6.655773 8.329865 8.357310 8.543552 8.371733 8.121855 9.123175 10.289773 10.467037 9.593898 9.998335 11.417661 9.120649 7.286090 2.085784 1.091208 2.548907 1.777589 1.764288 3.222300 3.396365 11.370395 11.359850 12.500093 10.696303 11.196928 12.309032 12.981674 2.124552 0.000000 1.096148 2.109869 2.531208 3.916841 4.783949 4.541490 3.414746 3.829912 5.491022 4.545126 2.260115 2.121551 3.406474 4.503261 2.120257 3.406276 4.545692 4.806436 3.957488 2.574440 2.324126 4.596938 5.488757 3.791987 6.139921 7.146071 6.750702 7.160842 7.243104 6.618235 6.612963 6.165349 7.161052 6.788361 7.169293 7.252107 6.654021 6.662038 7.823430 8.116315 0.000000 7.628603 8.523032 9.099667 10.083901 10.559831 10.065424 9.074103 8.926508 10.603164 10.633115 8.949720 8.358450 8.314888 8.490855 6.130566 5.767798 4.525906 3.349356 3.918393 5.307355 5.933075 3.583778 4.691697 6.651978 11.653974 12.422037 12.435952 12.862308 11.894870 12.880991 11.917286 2.085906 2.548715 1.091266 3.223968 3.394731 1.777641 1.764561 13.292038 13.281121 7.859539 0.000000 7.639638 8.284127 8.987434 9.802352 10.001896 9.372804 8.515559 8.250179 9.722857 10.454198 9.085887 8.357836 8.007250 7.942944 6.129467 5.308438 3.919534 3.349498 4.524962 5.764354 6.655662 4.693802 3.581866 5.925968 10.987085 11.551373 11.913751 12.017619 10.875222 12.490391 11.478289 2.085572 1.091248 2.548693 1.777589 1.764653 3.226123 3.393230 12.669441 12.380986 8.135600 2.123100 0.000000 2.491230 3.848851 4.803967 6.103546 6.631165 5.941069 4.600947 4.401148 6.618662 6.878017 4.759494 1.478179 2.375038 3.386398 2.996141 4.023288 4.961707 5.124110 4.340821 3.230176 3.027715 4.884366 5.851614 4.430334 8.000479 8.712982 8.827609 8.497601 8.692162 8.657462 8.872822 6.355232 7.400489 6.985131 7.752692 7.243621 7.205436 6.559181 9.854868 9.767469 2.556671 7.984177 8.295155 0.000000 3.478649 4.908816 5.754641 7.094787 7.717304 7.079312 5.738223 5.540695 7.773483 7.797772 5.553672 2.637521 3.399716 4.280841 3.731363 4.790525 5.515799 5.402772 4.469068 3.544263 3.134779 4.774351 6.446928 5.350188 9.090733 9.848106 9.858568 9.640843 9.835758 9.655679 9.851388 6.505676 7.670729 6.930212 8.139915 7.569778 7.174304 6.339393 10.903564 10.895265 3.326282 7.907677 8.467656 1.160100 0.000000 2.606924 2.999457 3.824755 4.802965 5.130064 4.497687 3.445286 3.432205 5.124007 5.598945 4.087464 1.553292 2.476570 3.468413 3.958229 4.803163 6.097979 6.685761 6.086525 4.785777 4.656492 6.807871 6.829098 4.703907 6.380159 6.973991 7.181250 6.563295 7.147594 6.861057 7.465213 8.034419 8.869666 8.861208 8.983770 8.643298 8.970255 8.631257 8.149774 7.994854 2.787165 9.875416 9.881279 2.458338 3.438160 0.000000 2.777437 3.176214 3.629728 4.647550 5.238395 4.890152 3.940166 4.179833 5.655674 5.275360 3.634222 2.170060 3.414493 4.482360 4.204406 5.257615 6.536930 6.977533 6.198055 4.831226 4.483691 6.811014 7.360104 5.287894 6.469956 7.236940 7.068529 6.879631 7.532844 6.637157 7.273694 8.338440 9.277673 9.032869 9.361474 9.169935 9.026653 8.775991 8.077846 8.203270 2.522684 10.086192 10.272832 2.724547 3.517694 1.093406 0.000000 2.870958 2.692907 3.493110 4.216708 4.318709 3.639998 2.787266 2.838441 4.190313 5.068654 4.004794 2.176381 2.718804 3.522794 4.265100 4.897367 6.258249 7.032670 6.588131 5.306237 5.314613 7.404088 6.874683 4.570205 5.493499 5.979955 6.360074 5.510467 6.179744 6.062496 6.754288 8.391302 9.090308 9.328041 9.097489 8.824607 9.418174 9.211049 7.276622 6.996742 3.237498 10.323057 10.140796 3.403825 4.459727 1.090822 1.776664 0.000000 3.560219 4.051393 4.911323 5.841446 6.076707 5.357565 4.337929 4.136795 5.851628 6.630608 5.159359 2.193858 2.744872 3.553469 4.769922 5.558529 6.786142 7.342390 6.749679 5.511375 5.350684 7.424876 7.487120 5.454903 7.273026 7.743022 8.097125 7.221558 7.908414 7.732435 8.451493 8.645121 9.486457 9.459655 9.692330 9.184287 9.654365 9.141953 9.027631 8.759052 3.737528 10.449548 10.469366 2.680389 3.462307 1.092611 1.781697 1.782886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3057530 0.1228744 0.1020529</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 423 RedAO= T EigKep= 3.85D-04 NBF= 423</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 423 1.00D-06 EigRej= -1.00D+00 NBFU= 423</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 416 416 416 416 416 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.69875595881</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1033.69875596</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023664011486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.521873254216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.401383382101e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 ints in memory in canonical form, NReq=4059865431.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      815805 IEndB=      815805 NGot=  5502926848 MDV=  1481173718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1481173718 LenY=  1480994348</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  89676 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 5502925931 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=4059064589.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 89676 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 3.35D+02 7.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 5.80D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 8.57D-01 7.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 3.71D-03 5.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 4.42D-06 1.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 3.84D-09 4.28D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 3.56D-12 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 3.97D-15 5.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 849 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 297.43 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">251.615 17.406 383.073 -27.857 -11.835 257.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.085 30.553 433.802 -51.614 -20.812 370.857</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8049S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-07-11T17:36:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.24676 -10.24529 -10.22915 -10.22675 -10.22519 -10.21520 -10.21499 -10.21231 -10.21221 -10.20781 -10.19184 -10.18963 -10.18907 -10.18635 -10.18536 -10.18410 -10.18393 -10.18346 -10.17864 -10.17859 -0.94705 -0.94365 -0.93141 -0.91497 -0.86909 -0.84004 -0.83481 -0.77406 -0.74914 -0.74529 -0.74256 -0.72003 -0.71644 -0.70473 -0.68597 -0.65653 -0.63277 -0.61004 -0.59807 -0.58203 -0.57278 -0.56482 -0.52526 -0.52268 -0.49399 -0.48601 -0.48070 -0.46994 -0.46289 -0.45984 -0.45409 -0.44880 -0.44212 -0.43823 -0.42140 -0.41956 -0.41682 -0.41501 -0.41293 -0.40623 -0.40312 -0.40007 -0.39214 -0.38951 -0.38373 -0.38035 -0.37816 -0.37733 -0.36945 -0.36455 -0.35911 -0.35328 -0.35120 -0.34303 -0.34063 -0.33150 -0.32659 -0.32558 -0.28493 -0.27744 -0.25055 -0.24485 -0.19490 -0.18588</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="334">-0.01666 -0.00167 0.00222 0.00551 0.01543 0.02249 0.03683 0.05511 0.08126 0.09166 0.09260 0.10947 0.11098 0.11388 0.12313 0.12834 0.13210 0.13386 0.14447 0.14916 0.15639 0.16243 0.16527 0.16945 0.17068 0.17197 0.17522 0.17628 0.17831 0.17955 0.18563 0.18749 0.19029 0.19587 0.20992 0.21244 0.21700 0.22813 0.23598 0.25099 0.25451 0.25769 0.26010 0.26796 0.29228 0.29925 0.32669 0.33203 0.33950 0.34325 0.35381 0.36110 0.37402 0.39076 0.39679 0.40977 0.46248 0.48107 0.48457 0.49597 0.49877 0.50626 0.50861 0.51569 0.52146 0.52519 0.53127 0.53903 0.54134 0.54312 0.55093 0.55862 0.56427 0.56777 0.57065 0.58018 0.58485 0.58891 0.59024 0.59475 0.59840 0.60060 0.60648 0.61324 0.61587 0.62523 0.62740 0.63599 0.65079 0.65697 0.66960 0.67716 0.68436 0.68856 0.70361 0.70751 0.71026 0.71548 0.72560 0.73295 0.73837 0.74486 0.75348 0.76258 0.77496 0.78282 0.78366 0.80593 0.80852 0.81380 0.81765 0.82585 0.82768 0.82945 0.84004 0.84555 0.85016 0.85696 0.85815 0.86038 0.86698 0.86821 0.87626 0.87920 0.88322 0.89356 0.90207 0.90722 0.91202 0.91489 0.92644 0.93071 0.93959 0.94578 0.94975 0.95102 0.95561 0.96321 0.97059 0.97619 0.98084 0.98168 0.98871 0.99256 0.99790 1.01025 1.01462 1.02974 1.03468 1.04109 1.04841 1.06679 1.07295 1.08010 1.10579 1.11693 1.15327 1.17827 1.18272 1.18881 1.19622 1.21311 1.23228 1.24369 1.25194 1.25901 1.26738 1.31832 1.32330 1.33936 1.34578 1.35332 1.35843 1.38115 1.38844 1.40560 1.42173 1.43277 1.44000 1.45521 1.46698 1.47682 1.48419 1.49284 1.51563 1.51629 1.52059 1.52260 1.53350 1.55854 1.56300 1.57216 1.58405 1.59269 1.60863 1.61393 1.61930 1.62974 1.66590 1.67803 1.69644 1.72186 1.74738 1.78015 1.79108 1.79562 1.80989 1.81376 1.83677 1.83842 1.84899 1.85972 1.87923 1.88097 1.89277 1.91287 1.92146 1.92964 1.94225 1.94608 1.95378 1.95949 1.96280 1.96640 1.96954 1.97536 1.98287 1.99507 2.00469 2.00931 2.02268 2.03700 2.04201 2.05652 2.06020 2.06428 2.06819 2.09032 2.10268 2.10766 2.11009 2.13430 2.14981 2.15319 2.15425 2.15804 2.16187 2.16340 2.18272 2.19509 2.20931 2.21858 2.22317 2.24427 2.25024 2.25672 2.25932 2.28068 2.29533 2.30342 2.30537 2.31122 2.31427 2.32537 2.33387 2.37573 2.40839 2.41497 2.43286 2.44596 2.45971 2.49416 2.51219 2.52261 2.56315 2.57182 2.57448 2.58043 2.58945 2.60381 2.60561 2.60962 2.65666 2.66815 2.68452 2.68661 2.70141 2.70701 2.74961 2.79018 2.80021 2.82237 2.82594 2.84384 2.86877 2.87053 2.89226 2.90704 2.94128 2.95407 2.98368 2.98852 3.00112 3.17847 3.20634 3.21311 3.34110 3.41712 3.42203 4.04838 4.05056 4.07509 4.08828 4.09884 4.11369 4.13286 4.14627 4.14860 4.22737 4.26978 4.27303 4.27811 4.30689 4.34096 4.35700 4.36401 4.36886 4.42585 4.46804 4.52327 4.56643 4.75722 4.77113 4.97857</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H N C C H H H H H H H H H C N C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.291573 0.171092 -0.206544 -0.202510 0.365111 -0.211796 -0.218665 0.152299 0.140589 0.138015 0.136315 -0.067909 0.415440 -0.512583 0.157919 -0.189242 -0.208782 0.364811 -0.205544 -0.198992 0.136469 0.136848 0.136943 0.139885 -0.474738 -0.317255 -0.317205 0.155813 0.168679 0.155243 0.168111 -0.473942 -0.316862 -0.316904 0.154909 0.168840 0.154501 0.168758 0.166479 0.166305 0.170127 0.165077 0.164984 0.393029 -0.502896 -0.444512 0.184642 0.194810 0.186410</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 12 13 14 15 16 17 18 19 20 25 26 27 32 33 34 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C C C C C N C C C C C C N C C N C C C N C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.121446 0.171092 -0.070229 -0.064495 0.365111 -0.071207 -0.066366 -0.067909 0.415440 -0.512583 0.157919 -0.049357 -0.071839 0.364811 -0.068696 -0.062523 -0.474738 0.173543 0.172628 -0.473942 0.171871 0.171432 0.393029 -0.502896 0.121350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.03866227e+00 1.68421087e+00 1.08294062e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51614808e+02 1.74056102e+01 3.83072528e+02 -2.78566550e+01 -1.18347143e+01 2.57600918e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.4284 -1.5533 -0.0006 -0.0003 0.0002 6.9433 22.2543 30.4221 40.0886</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">22.2061 30.3196 40.0836 46.4043 51.4375 77.4991 78.6548 84.8806 89.5614 99.2162 127.6192 134.5464 139.5981 152.4010 172.8378 181.5008 210.4551 224.6091 231.1121 239.2969 250.3493 263.1338 277.5387 298.5959 315.5155 337.0512 355.9158 404.0540 427.0213 429.1076 430.6050 450.8851 468.7546 487.2147 491.5544 518.2767 536.7761 541.0000 568.9167 587.9940 595.2820 629.3916 648.5125 652.9355 718.1905 725.1317 753.5260 765.4132 775.6336 814.3017 818.5071 822.5859 830.0802 846.8523 886.1367 907.9422 947.8347 949.3026 951.6710 963.8821 968.0080 971.3695 973.1167 1027.4425 1028.8438 1076.8147 1090.1621 1090.5888 1153.3495 1153.8784 1154.6401 1155.3247 1157.9543 1174.8911 1177.4555 1193.1809 1202.1929 1209.1693 1223.7749 1234.4912 1257.4460 1260.9610 1281.0954 1283.8957 1304.2062 1340.2779 1373.9440 1375.1126 1386.2541 1392.2905 1395.8522 1409.6973 1439.9628 1469.7355 1472.1240 1485.5711 1487.5219 1510.4111 1511.3689 1511.5751 1513.0116 1513.7147 1516.3176 1517.9745 1520.7846 1538.3095 1539.1507 1554.2805 1556.5185 1574.2323 1577.4830 1608.8753 1610.8989 1671.7358 1674.9443 2361.6882 2365.2327 2997.2404 2998.3965 3005.3436 3006.5367 3058.2287 3072.7671 3073.8328 3074.3307 3075.4837 3080.7580 3146.0527 3146.7852 3156.3420 3157.5085 3159.8622 3174.7982 3179.3644 3181.0585 3209.6129 3213.8700 3232.5538 3232.6968 3233.8670 3234.6767</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">4.1822 3.4164 3.2545 4.4895 5.8729 2.9963 3.2338 3.4532 3.9137 3.3315 3.2367 4.8178 2.7495 3.4631 3.2689 3.9495 1.9472 1.5154 1.2719 1.9435 2.0158 1.4898 2.5400 2.3117 3.0855 3.3671 4.1414 5.9304 3.3654 3.1840 3.2868 3.4843 5.4526 3.8830 3.6472 6.7557 2.8338 2.6495 2.9967 3.6261 11.3728 5.3729 6.8215 7.0872 3.9196 3.7527 4.9447 4.8183 4.7402 1.2533 1.5122 1.8814 2.0547 2.7137 4.7830 2.7391 1.3206 1.3245 1.4840 1.6780 1.6241 3.0288 2.7489 3.0422 2.8653 5.5951 1.5401 1.5440 1.2595 1.2357 1.3261 1.3704 1.9219 1.6432 1.8343 1.8261 2.1119 1.7898 1.8205 1.5683 1.3335 1.2435 3.1205 2.9790 2.0500 2.0562 2.7995 3.1342 1.3591 3.2838 3.2362 1.5078 1.1804 1.3484 1.2897 1.9079 1.9754 1.1129 1.0443 1.1264 1.2043 1.0477 1.0533 1.0522 1.0505 1.0790 1.0785 1.0643 1.0667 2.3360 2.3544 5.5098 5.7239 5.2366 5.2963 12.7020 12.6959 1.0491 1.0491 1.0537 1.0538 1.0844 1.0898 1.0911 1.0897 1.0910 1.0340 1.0984 1.0986 1.0960 1.0961 1.1052 1.0895 1.1040 1.0894 1.0878 1.0872 1.0906 1.0906 1.0918 1.0920</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0012 0.0019 0.0031 0.0057 0.0092 0.0106 0.0118 0.0147 0.0185 0.0193 0.0311 0.0514 0.0316 0.0474 0.0575 0.0767 0.0508 0.0450 0.0400 0.0656 0.0744 0.0608 0.1153 0.1214 0.1810 0.2254 0.3091 0.5704 0.3616 0.3454 0.3591 0.4173 0.7059 0.5431 0.5192 1.0692 0.4811 0.4569 0.5715 0.7387 2.3744 1.2540 1.6903 1.7802 1.1912 1.1626 1.6542 1.6632 1.6802 0.4896 0.5969 0.7501 0.8341 1.1466 2.2128 1.3304 0.6990 0.7033 0.7919 0.9185 0.8966 1.6838 1.5337 1.8921 1.7870 3.8225 1.0784 1.0820 0.9871 0.9693 1.0417 1.0777 1.5183 1.3364 1.4983 1.5318 1.7983 1.5418 1.6064 1.4082 1.2423 1.1650 3.0174 2.8932 2.0544 2.1763 3.1136 3.4919 1.5389 3.7504 3.7150 1.7654 1.4420 1.7161 1.6467 2.4808 2.5754 1.4958 1.4055 1.5163 1.6243 1.4144 1.4269 1.4285 1.4314 1.5045 1.5053 1.5149 1.5227 3.4109 3.4520 8.4029 8.7514 8.6225 8.7543 41.7413 41.8467 5.5527 5.5573 5.6075 5.6121 5.9754 6.0625 6.0740 6.0680 6.0797 5.7821 6.4051 6.4094 6.4330 6.4383 6.5015 6.4699 6.5751 6.4951 6.6023 6.6165 6.7141 6.7149 6.7271 6.7317</array>
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</module>
