<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-A2</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">18-May-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">90</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">90</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">201</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">201</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">966</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">b3lyp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3bj</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="0.91735" y3="0.11702" z3="0.2628"/>
<atom elementType="N" id="a2" x3="0.84123" y3="-1.89746" z3="0.33104"/>
<atom elementType="C" id="a3" x3="0.73997" y3="-2.59592" z3="-0.81877"/>
<atom elementType="C" id="a4" x3="0.93597" y3="-2.51828" z3="1.52311"/>
<atom elementType="C" id="a5" x3="0.70227" y3="-3.99357" z3="-0.8078"/>
<atom elementType="C" id="a6" x3="0.90011" y3="-3.90668" z3="1.61231"/>
<atom elementType="C" id="a7" x3="0.77525" y3="-4.64551" z3="0.42605"/>
<atom elementType="H" id="a8" x3="0.62758" y3="-4.54558" z3="-1.74512"/>
<atom elementType="H" id="a9" x3="0.96886" y3="-4.39312" z3="2.58551"/>
<atom elementType="H" id="a10" x3="0.74683" y3="-5.73544" z3="0.46714"/>
<atom elementType="N" id="a11" x3="1.17241" y3="-0.27442" z3="2.3090"/>
<atom elementType="C" id="a12" x3="1.08351" y3="-1.53319" z3="2.60138"/>
<atom elementType="O" id="a13" x3="1.13189" y3="-1.86965" z3="3.87979"/>
<atom elementType="N" id="a14" x3="0.7970" y3="-0.40576" z3="-1.74926"/>
<atom elementType="C" id="a15" x3="0.73333" y3="-1.68783" z3="-1.9589"/>
<atom elementType="O" id="a16" x3="0.72675" y3="-2.10138" z3="-3.22159"/>
<atom elementType="C" id="a17" x3="1.84675" y3="4.2715" z3="-0.83894"/>
<atom elementType="C" id="a18" x3="-0.14411" y3="4.00116" z3="0.50632"/>
<atom elementType="C" id="a19" x3="2.95069" y3="3.51163" z3="-1.12574"/>
<atom elementType="C" id="a20" x3="1.45767" y3="5.60224" z3="-1.15933"/>
<atom elementType="C" id="a21" x3="-0.51546" y3="5.27562" z3="0.19835"/>
<atom elementType="H" id="a22" x3="3.85251" y3="3.77601" z3="-1.66602"/>
<atom elementType="C" id="a23" x3="0.26793" y3="6.08002" z3="-0.69148"/>
<atom elementType="H" id="a24" x3="2.12717" y3="6.20782" z3="-1.77131"/>
<atom elementType="H" id="a25" x3="-1.37951" y3="5.69634" z3="0.71157"/>
<atom elementType="H" id="a26" x3="-0.06437" y3="7.09135" z3="-0.9292"/>
<atom elementType="N" id="a27" x3="0.96595" y3="3.41642" z3="-0.10378"/>
<atom elementType="N" id="a28" x3="2.71064" y3="2.25753" z3="-0.61204"/>
<atom elementType="C" id="a29" x3="1.46334" y3="2.1286" z3="-0.03004"/>
<atom elementType="C" id="a30" x3="3.01962" y3="-0.0150" z3="-0.04274"/>
<atom elementType="C" id="a31" x3="3.84495" y3="-1.13519" z3="0.06448"/>
<atom elementType="C" id="a32" x3="3.59806" y3="1.14726" z3="-0.57742"/>
<atom elementType="C" id="a33" x3="5.17619" y3="-1.07032" z3="-0.35107"/>
<atom elementType="H" id="a34" x3="3.49159" y3="-2.08519" z3="0.46517"/>
<atom elementType="C" id="a35" x3="4.92818" y3="1.22365" z3="-1.0064"/>
<atom elementType="C" id="a36" x3="5.73387" y3="0.08938" z3="-0.89039"/>
<atom elementType="H" id="a37" x3="5.35301" y3="2.14285" z3="-1.41312"/>
<atom elementType="H" id="a38" x3="6.77727" y3="0.09096" z3="-1.2022"/>
<atom elementType="N" id="a39" x3="6.01212" y3="-2.28192" z3="-0.22433"/>
<atom elementType="O" id="a40" x3="5.48194" y3="-3.2831" z3="0.23433"/>
<atom elementType="O" id="a41" x3="7.1726" y3="-2.20944" z3="-0.58858"/>
<atom elementType="C" id="a42" x3="-1.00938" y3="0.21881" z3="0.58418"/>
<atom elementType="H" id="a43" x3="-1.54593" y3="0.98693" z3="1.15408"/>
<atom elementType="C" id="a44" x3="-1.8321" y3="-1.00163" z3="0.43327"/>
<atom elementType="O" id="a45" x3="-1.82091" y3="-1.7291" z3="1.43702"/>
<atom elementType="N" id="a46" x3="-2.41391" y3="-1.34587" z3="-0.73896"/>
<atom elementType="H" id="a47" x3="-1.55302" y3="1.30941" z3="-1.13328"/>
<atom elementType="C" id="a48" x3="-2.55068" y3="1.06807" z3="-1.54275"/>
<atom elementType="H" id="a49" x3="-2.57302" y3="1.57933" z3="-2.51913"/>
<atom elementType="C" id="a50" x3="-3.62762" y3="1.68044" z3="-0.6694"/>
<atom elementType="C" id="a51" x3="-4.64446" y3="0.93656" z3="-0.05711"/>
<atom elementType="C" id="a52" x3="-3.62752" y3="3.07591" z3="-0.50495"/>
<atom elementType="C" id="a53" x3="-5.64762" y3="1.57537" z3="0.68122"/>
<atom elementType="H" id="a54" x3="-4.6807" y3="-0.14681" z3="-0.1574"/>
<atom elementType="C" id="a55" x3="-4.62843" y3="3.71432" z3="0.22561"/>
<atom elementType="H" id="a56" x3="-2.84031" y3="3.67074" z3="-0.97723"/>
<atom elementType="C" id="a57" x3="-5.64994" y3="2.96384" z3="0.81861"/>
<atom elementType="H" id="a58" x3="-6.43558" y3="0.97373" z3="1.1399"/>
<atom elementType="H" id="a59" x3="-4.62019" y3="4.80254" z3="0.32533"/>
<atom elementType="H" id="a60" x3="-6.44162" y3="3.46139" z3="1.38309"/>
<atom elementType="C" id="a61" x3="-2.98675" y3="-2.69392" z3="-0.87898"/>
<atom elementType="H" id="a62" x3="-2.72661" y3="-3.06209" z3="-1.88436"/>
<atom elementType="H" id="a63" x3="-2.48753" y3="-3.32784" z3="-0.13565"/>
<atom elementType="C" id="a64" x3="-4.48387" y3="-2.7072" z3="-0.67679"/>
<atom elementType="C" id="a65" x3="-5.36285" y3="-2.69226" z3="-1.76769"/>
<atom elementType="C" id="a66" x3="-5.0071" y3="-2.63918" z3="0.62415"/>
<atom elementType="C" id="a67" x3="-6.74298" y3="-2.58853" z3="-1.56741"/>
<atom elementType="H" id="a68" x3="-4.96665" y3="-2.7633" z3="-2.78479"/>
<atom elementType="C" id="a69" x3="-6.38454" y3="-2.54148" z3="0.8249"/>
<atom elementType="H" id="a70" x3="-4.32028" y3="-2.64157" z3="1.47361"/>
<atom elementType="C" id="a71" x3="-7.25487" y3="-2.50778" z3="-0.27068"/>
<atom elementType="H" id="a72" x3="-7.41851" y3="-2.57296" z3="-2.42559"/>
<atom elementType="H" id="a73" x3="-6.78311" y3="-2.4907" z3="1.84083"/>
<atom elementType="H" id="a74" x3="-8.3325" y3="-2.42658" z3="-0.11192"/>
<atom elementType="Cl" id="a75" x3="-0.90885" y3="3.16825" z3="1.80553"/>
<atom elementType="C" id="a76" x3="0.82981" y3="-0.90982" z3="-4.05872"/>
<atom elementType="H" id="a77" x3="1.72311" y3="-1.02203" z3="-4.68706"/>
<atom elementType="H" id="a78" x3="-0.06285" y3="-0.87338" z3="-4.69789"/>
<atom elementType="C" id="a79" x3="0.92032" y3="0.26225" z3="-3.04767"/>
<atom elementType="H" id="a80" x3="0.11804" y3="1.0051" z3="-3.16997"/>
<atom elementType="H" id="a81" x3="1.88364" y3="0.79339" z3="-3.0917"/>
<atom elementType="C" id="a82" x3="1.21945" y3="-0.6234" z3="4.63985"/>
<atom elementType="H" id="a83" x3="0.31881" y3="-0.55795" z3="5.26513"/>
<atom elementType="H" id="a84" x3="2.10829" y3="-0.68782" z3="5.28062"/>
<atom elementType="C" id="a85" x3="1.30294" y3="0.48064" z3="3.55457"/>
<atom elementType="H" id="a86" x3="2.26052" y3="1.0239" z3="3.55757"/>
<atom elementType="H" id="a87" x3="0.49448" y3="1.22251" z3="3.62463"/>
<atom elementType="C" id="a88" x3="-2.6355" y3="-0.42459" z3="-1.85132"/>
<atom elementType="H" id="a89" x3="-3.63947" y3="-0.63838" z3="-2.24939"/>
<atom elementType="H" id="a90" x3="-1.92367" y3="-0.66388" z3="-2.66192"/>
</atomArray>
<bondArray/>
<formula concise="C41H35ClN7O5Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">807.0056000000006</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/41C.Cl.7N.5O.Ru.35H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;42;44;48;50;51;52;53;55;57;61;64;65;66;67;69;71;76;79;82;85;88;75;2;11;14;27;28;39;46;13;16;40;41;45;1;8;9;10;22;24;25;26;34;37;38;43;47;49;54;56;58;59;60;62;63;68;70;72;73;74;77;78;80;81;83;84;86;87;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9173,.117,.2628;.8412,-1.8975,.331;.74,-2.5959,-.8188;.936,-2.5183,1.5231;.7023,-3.9936,-.8078;.9001,-3.9067,1.6123;.7752,-4.6455,.426;.6276,-4.5456,-1.7451;.9689,-4.3931,2.5855;.7468,-5.7354,.4671;1.1724,-.2744,2.309;1.0835,-1.5332,2.6014;1.1319,-1.8697,3.8798;.797,-.4058,-1.7493;.7333,-1.6878,-1.9589;.7268,-2.1014,-3.2216;1.8467,4.2715,-.8389;-.1441,4.0012,.5063;2.9507,3.5116,-1.1257;1.4577,5.6022,-1.1593;-.5155,5.2756,.1983;3.8525,3.776,-1.666;.2679,6.08,-.6915;2.1272,6.2078,-1.7713;-1.3795,5.6963,.7116;-.0644,7.0914,-.9292;.9659,3.4164,-.1038;2.7106,2.2575,-.612;1.4633,2.1286,-.03;3.0196,-.015,-.0427;3.8449,-1.1352,.0645;3.5981,1.1473,-.5774;5.1762,-1.0703,-.3511;3.4916,-2.0852,.4652;4.9282,1.2236,-1.0064;5.7339,.0894,-.8904;5.353,2.1429,-1.4131;6.7773,.091,-1.2022;6.0121,-2.2819,-.2243;5.4819,-3.2831,.2343;7.1726,-2.2094,-.5886;-1.0094,.2188,.5842;-1.5459,.9869,1.1541;-1.8321,-1.0016,.4333;-1.8209,-1.7291,1.437;-2.4139,-1.3459,-.739;-1.553,1.3094,-1.1333;-2.5507,1.0681,-1.5428;-2.573,1.5793,-2.5191;-3.6276,1.6804,-.6694;-4.6445,.9366,-.0571;-3.6275,3.0759,-.505;-5.6476,1.5754,.6812;-4.6807,-.1468,-.1574;-4.6284,3.7143,.2256;-2.8403,3.6707,-.9772;-5.6499,2.9638,.8186;-6.4356,.9737,1.1399;-4.6202,4.8025,.3253;-6.4416,3.4614,1.3831;-2.9867,-2.6939,-.879;-2.7266,-3.0621,-1.8844;-2.4875,-3.3278,-.1356;-4.4839,-2.7072,-.6768;-5.3628,-2.6923,-1.7677;-5.0071,-2.6392,.6241;-6.743,-2.5885,-1.5674;-4.9666,-2.7633,-2.7848;-6.3845,-2.5415,.8249;-4.3203,-2.6416,1.4736;-7.2549,-2.5078,-.2707;-7.4185,-2.573,-2.4256;-6.7831,-2.4907,1.8408;-8.3325,-2.4266,-.1119;-.9089,3.1683,1.8055;.8298,-.9098,-4.0587;1.7231,-1.022,-4.6871;-.0629,-.8734,-4.6979;.9203,.2622,-3.0477;.118,1.0051,-3.17;1.8836,.7934,-3.0917;1.2194,-.6234,4.6399;.3188,-.5579,5.2651;2.1083,-.6878,5.2806;1.3029,.4806,3.5546;2.2605,1.0239,3.5576;.4945,1.2225,3.6246;-2.6355,-.4246,-1.8513;-3.6395,-.6384,-2.2494;-1.9237,-.6639,-2.6619;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=ru_truncated_ts1_27_irc_reactant.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</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="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 44 44 46 46 47 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 61 64 64 65 65 66 66 67 67 69 69 71 76 76 76 79 79 82 82 82 85 85 88 88</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="4">A181 A182 A183 A184</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="4">2 30 2 30</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="4">29 42 29 42</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="293">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="293">2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 42 42 42 42 42 42 42 42 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 85 85 85 85 85 85 13 13 82 82 82 15 15 15 15 79 79 79 79 79 79 16 16 76 76 76 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 46 46 46 46 61 61 61 61 61 61 88 88 88 88 88 88 50 50 50 50 50 50 88 88 88 88 88 88 88 88 88 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 79 79 79 79 79 79 79 79 79 85 85 85 85 85 85 85 85 85</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="293">3 4 3 4 3 4 3 4 12 85 12 85 12 85 12 85 12 85 15 79 15 79 15 79 15 79 15 79 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 43 44 43 44 43 44 43 44 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 82 86 87 82 86 87 82 82 83 84 85 3 16 3 16 76 80 81 76 80 81 76 76 77 78 79 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 61 88 61 88 62 63 64 62 63 64 48 89 90 48 89 90 51 52 51 52 51 52 46 89 90 46 89 90 46 89 90 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 65 66 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 14 80 81 14 80 81 14 80 81 11 86 87 11 86 87 11 86 87</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="293">-176.0908 1.7967 -0.8131 177.0744 -85.3513 92.5362 95.8313 -86.2812 -3.551 -176.1154 -14.2816 173.154 -169.3598 18.0758 -92.2833 95.1523 87.3789 -85.1855 0.1294 -170.6486 10.8738 -159.9042 166.8446 -3.9334 90.2231 -80.5549 -88.9206 100.3014 -94.2607 103.7268 96.2884 -65.7241 178.9771 16.9646 -2.1876 -164.2001 -10.2755 161.2269 67.3164 -121.1812 -87.6031 83.8994 174.0182 -14.4794 145.6215 -14.2706 68.0401 -91.852 -137.1246 62.9833 -38.3956 161.7123 179.1702 1.2451 1.3308 -176.5943 -179.4107 0.0783 -1.5663 177.9227 -0.1351 -179.5531 177.3596 -2.0585 -1.1282 175.6782 -178.8373 -2.031 0.5924 -179.4413 -178.7938 1.1724 -3.4347 176.5936 176.004 -3.9677 -0.8048 179.914 178.6028 -0.6783 0.5853 179.8671 -179.3804 -0.0985 4.9103 -175.1165 179.6898 -0.337 170.8878 -68.2441 49.9557 -1.9076 118.9605 -122.8398 -177.4413 2.5864 117.303 -124.8593 -3.476 0.5114 -176.4832 173.9664 -3.0283 174.343 -64.4071 53.976 3.2064 124.4562 -117.1607 -175.5565 1.3034 122.0374 -120.1905 0.8979 2.5766 -175.9626 -179.9591 1.5017 -179.0584 0.7572 3.7712 -176.4131 169.656 -4.7426 -12.4675 173.134 -4.0533 -179.0409 167.6851 -7.3025 12.5137 -174.3876 -159.3385 13.7602 2.1981 -175.2973 -176.4532 6.0514 4.9622 -179.2642 -174.8464 0.9272 -5.0426 179.1101 169.8181 -6.0292 -157.2397 5.7661 29.3187 -167.6756 164.2476 -4.9227 -18.0108 172.819 -176.9301 4.5594 5.6874 -172.8231 171.2177 -8.6167 -0.1027 -179.937 9.5038 -171.9979 -177.9342 0.5642 -0.4084 -179.7542 179.4342 0.0884 177.8523 -1.2881 -0.5074 -179.6479 0.4685 -179.8894 179.8091 -0.5489 0.4251 -179.8571 -178.9413 0.7765 -0.0192 -179.6529 179.1444 -0.4894 82.8398 -90.4463 -80.087 106.627 168.0173 -18.2596 -4.5632 169.1598 -138.8267 -22.5468 99.1208 46.962 163.242 -75.0904 -16.839 -138.3766 107.1769 157.0198 35.4821 -78.9643 -122.5388 59.6759 124.4295 -53.3559 4.4546 -173.3308 58.7362 179.5643 -65.2791 170.6459 -68.526 46.6305 -68.2897 52.5384 167.6949 -176.7015 2.3504 1.0735 -179.8746 176.5743 -2.0733 -1.3273 -179.9749 0.0005 179.3389 -179.0721 0.2663 0.5003 -178.8325 179.1441 -0.1888 -0.8466 179.1176 179.8231 -0.2127 0.5976 -179.3667 179.9294 -0.0349 98.0934 -77.4101 -22.1487 162.3478 -142.5939 41.9026 -174.4623 5.5979 1.0578 -178.8821 174.8168 -3.8449 -0.7772 -179.4389 -0.4256 179.703 179.5143 -0.3571 -0.1334 179.8999 178.5079 -1.4587 -0.4961 179.9923 179.375 -0.1366 0.7748 -179.7137 -179.2586 0.2528 -2.4272 -121.5452 115.3561 -119.369 121.5129 -1.5858 114.5615 -4.5565 -127.6552 3.214 -115.0256 121.6191 -113.273 128.4873 5.132 120.2237 1.984 -121.3713</array>
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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1025</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">966</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1672</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1025</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8736.1691754201</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">90</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">T</scalar>
</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 34 out of a maximum of 540</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="264">0.00073 0.00205 0.00281 0.00414 0.00516 0.00623 0.00667 0.00711 0.00726 0.00760 0.00870 0.00938 0.00956 0.00996 0.01160 0.01219 0.01231 0.01393 0.01489 0.01528 0.01662 0.01701 0.01708 0.01736 0.01752 0.01847 0.01884 0.01902 0.01908 0.01926 0.01967 0.01975 0.02039 0.02053 0.02064 0.02067 0.02084 0.02089 0.02095 0.02102 0.02107 0.02110 0.02112 0.02115 0.02116 0.02118 0.02122 0.02124 0.02124 0.02126 0.02127 0.02130 0.02134 0.02139 0.02141 0.02145 0.02146 0.02152 0.02169 0.02193 0.02230 0.02252 0.02288 0.02342 0.02448 0.02705 0.03115 0.03528 0.04039 0.04208 0.04332 0.04544 0.04563 0.04609 0.05091 0.05296 0.05306 0.05511 0.05646 0.05652 0.05780 0.06218 0.06338 0.06776 0.07000 0.07941 0.08421 0.08448 0.08967 0.08990 0.09677 0.09854 0.10032 0.10270 0.11080 0.11206 0.11229 0.11262 0.11700 0.12813 0.13250 0.13304 0.13420 0.14026 0.14161 0.14786 0.14881 0.15929 0.15951 0.15967 0.15979 0.15993 0.15996 0.15997 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16003 0.16006 0.16009 0.16041 0.16451 0.17238 0.19264 0.19879 0.20711 0.21003 0.21874 0.22000 0.22002 0.22015 0.22121 0.22154 0.22332 0.22372 0.22431 0.22775 0.22815 0.23249 0.23349 0.23451 0.23482 0.23530 0.23662 0.23853 0.24018 0.24363 0.24573 0.24631 0.24676 0.24700 0.24892 0.24980 0.25066 0.25188 0.25360 0.25745 0.25831 0.26886 0.27082 0.27675 0.28663 0.29613 0.30187 0.31119 0.31608 0.32421 0.33245 0.33407 0.33434 0.33515 0.33560 0.33578 0.33619 0.33664 0.33736 0.33825 0.33844 0.33857 0.33910 0.33933 0.33964 0.34028 0.34370 0.34372 0.34392 0.34439 0.34517 0.34526 0.34537 0.34550 0.34552 0.34557 0.34587 0.34634 0.34673 0.34689 0.34728 0.34740 0.34772 0.34791 0.34825 0.34860 0.34901 0.34931 0.35199 0.35450 0.35515 0.35736 0.36071 0.36316 0.36438 0.36564 0.37912 0.39268 0.39811 0.40278 0.40369 0.41280 0.41573 0.41640 0.41716 0.41743 0.42073 0.42200 0.44272 0.44750 0.45167 0.45220 0.45380 0.45559 0.45576 0.45597 0.45970 0.45992 0.46024 0.46237 0.46314 0.46359 0.46422 0.46587 0.48155 0.48831 0.49795 0.50369 0.51418 0.51631 0.53288 0.55694 0.56464 0.57493 0.59825 0.61076 0.62627 0.86210 0.90836 0.94548 0.96157</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">0.00042086 0.00000008</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000022</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="577">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293</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">0.000020 0.000002 0.001514 0.000421</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.463597e-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="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100</array>
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000226988 -0.000266207 0.000179495</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000016597 -0.000022138 0.000016165</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486184 -0.000007946 -0.000764194</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006759 -0.000110697 -0.000042248</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009317 0.000000608 -0.000023919</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.001363854</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000249794</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
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<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2896.09100813</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT207710.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-18T10:54:22.000</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="90">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="90">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="90">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="90">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</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">
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">29.7578 -1.0713 2.7574</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-31.3653 28.0510 3.3142 29.7578 -1.0713 2.7574</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-314.6929 124.7922 59.9805 -0.4563 182.3914 -8.6972 100.2702 -40.4667 -4.3845 -66.7998</array>
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</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C41H35Cl1N7O5Ru1)]</scalar>
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</module>
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<atom elementType="H" id="a77" x3="2.35153" y3="-0.857948" z3="-4.700986">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a78" x3="0.585958" y3="-0.563727" z3="-4.813517">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a79" x3="1.531794" y3="0.372722" z3="-3.025714">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a80" x3="0.831832" y3="1.207717" z3="-3.17802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a81" x3="2.545421" y3="0.791622" z3="-2.925195">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a82" x3="0.720645" y3="-0.999575" z3="4.539427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a83" x3="-0.282937" y3="-0.851162" z3="4.961705">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a84" x3="1.441779" y3="-1.184494" z3="5.345123">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a85" x3="1.133553" y3="0.123639" z3="3.558974">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a86" x3="2.170491" y3="0.468368" z3="3.700159">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a87" x3="0.470295" y3="0.996552" z3="3.60279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a88" x3="-2.469239" y3="-1.29509" z3="-1.799077">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a89" x3="-3.453596" y3="-1.657721" z3="-2.13068">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a90" x3="-1.727822" y3="-1.956024" z3="-2.285045">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C41H35ClN7O5Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">807.0056000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/41C.Cl.7N.5O.Ru.35H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;42;44;48;50;51;52;53;55;57;61;64;65;66;67;69;71;76;79;82;85;88;75;2;11;14;27;28;39;46;13;16;40;41;45;1;8;9;10;22;24;25;26;34;37;38;43;47;49;54;56;58;59;60;62;63;68;70;72;73;74;77;78;80;81;83;84;86;87;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.025,.0316,.271;.8,-1.9661,.1573;.8099,-2.5868,-1.0461;.6592,-2.6738,1.3027;.6378,-3.9648,-1.1492;.4738,-4.0581,1.2715;.4548,-4.7028,.0305;.6551,-4.4456,-2.1279;.3578,-4.6095,2.2052;.3157,-5.7836,-.0202;1.017,-.5274,2.2521;.7703,-1.7887,2.4531;.6653,-2.1994,3.7073;1.1915,-.3591,-1.8045;1.0537,-1.6136,-2.1077;1.1739,-1.9499,-3.385;1.7815,4.3105,-.095;-.2952,3.6988,.999;2.9574,3.6761,-.4052;1.3233,5.6508,-.2268;-.729,4.9833,.8649;3.8772,4.0828,-.8099;.0659,5.9704,.1973;1.9944,6.3904,-.6649;-1.6637,5.2611,1.3507;-.3187,6.9862,.0972;.9054,3.2935,.4053;2.7669,2.3391,-.1353;1.4926,2.0494,.2984;3.1642,.0157,.1097;4.0381,-1.0727,.067;3.7052,1.2742,-.2128;5.3804,-.8818,-.2744;3.7081,-2.0888,.2884;5.0451,1.4769,-.5604;5.8995,.3746,-.5898;5.4367,2.4669,-.7997;6.9529,.4706,-.8486;6.2812,-2.053,-.3153;5.7938,-3.144,-.0625;7.4491,-1.8573,-.6042;-.8707,.3609,.1866;-1.3476,1.3047,-.0908;-1.8343,-.6935,.5715;-1.9735,-.8591,1.7906;-2.432,-1.4945,-.3509;-1.2381,.4492,-2.1901;-2.2802,.1259,-2.3318;-2.4154,.0521,-3.4263;-3.205,1.1912,-1.7799;-4.4987,.8994,-1.3288;-2.7534,2.5192,-1.7039;-5.3142,1.9072,-.8061;-4.884,-.1194,-1.3669;-3.5664,3.528,-1.1856;-1.7438,2.7653,-2.0477;-4.8527,3.2229,-.7304;-6.3145,1.6519,-.4503;-3.1924,4.5532,-1.1355;-5.4917,4.0074,-.319;-3.1998,-2.6475,.1471;-2.985,-3.5068,-.5073;-2.8218,-2.8708,1.1521;-4.6832,-2.3622,.1855;-5.547,-2.8945,-.7799;-5.1973,-1.4848,1.1538;-6.9028,-2.549,-.7904;-5.1589,-3.5893,-1.5305;-6.5496,-1.1433,1.1467;-4.5209,-1.0643,1.9007;-7.4049,-1.6697,.1714;-7.5666,-2.97,-1.5488;-6.9412,-.4618,1.9055;-8.4634,-1.3999,.1666;-1.1225,2.6194,2.0635;1.4285,-.7153,-4.1248;2.3515,-.8579,-4.701;.586,-.5637,-4.8135;1.5318,.3727,-3.0257;.8318,1.2077,-3.178;2.5454,.7916,-2.9252;.7206,-.9996,4.5394;-.2829,-.8512,4.9617;1.4418,-1.1845,5.3451;1.1336,.1236,3.559;2.1705,.4684,3.7002;.4703,.9966,3.6028;-2.4692,-1.2951,-1.7991;-3.4536,-1.6577,-2.1307;-1.7278,-1.956,-2.285;</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">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</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="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 44 44 46 46 47 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 61 64 64 65 65 66 66 67 67 69 69 71 76 76 76 79 79 82 82 82 85 85 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">2 11 14 29 30 42 3 4 5 15 6 12 7 8 7 9 10 12 85 13 82 15 79 16 76 19 20 27 21 27 75 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 45 46 61 88 48 49 50 88 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 70 71 72 71 73 74 77 78 79 80 81 83 84 85 86 87 89 90</array>
<array dataType="xsd:double" dictRef="cc:distance" size="100">2.0135 2.0585 2.1185 2.0715 2.1454 1.9259 1.354 1.3537 1.3926 1.4607 1.397 1.4557 1.4034 1.0906 1.3986 1.0906 1.0909 1.3008 1.4647 1.3239 1.4612 1.2979 1.4639 1.3263 1.4617 1.3716 1.4226 1.4325 1.3624 1.3994 1.727 1.084 1.3772 1.3649 1.0906 1.4325 1.0894 1.0908 1.3799 1.3768 1.4214 1.3965 1.4073 1.3981 1.091 1.399 1.3955 1.4781 1.3949 1.0912 1.089 1.2214 1.2189 1.0933 1.4794 1.2381 1.36 1.472 1.4623 1.1003 1.1053 1.5148 1.5293 1.4008 1.4047 1.3979 1.0898 1.3955 1.0946 1.3964 1.0919 1.3981 1.0924 1.0923 1.1013 1.0967 1.511 1.4006 1.4042 1.3991 1.0939 1.3948 1.0919 1.3965 1.0923 1.3999 1.0925 1.0924 1.0974 1.0987 1.55 1.1002 1.1014 1.0989 1.097 1.5471 1.1018 1.0972 1.1002 1.1058</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="180">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="180">2 2 2 2 11 11 11 11 14 14 14 29 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 1 1 43 42 42 45 44 44 61 47 47 47 49 49 50 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 46 46 46 62 62 63 61 61 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 16 16 16 77 77 78 14 14 14 76 76 80 13 13 13 83 83 84 11 11 11 82 82 86 46 46 46 48 48 89</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="180">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 44 44 44 46 46 46 48 48 48 48 48 48 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 76 76 76 76 76 76 79 79 79 79 79 79 82 82 82 82 82 82 85 85 85 85 85 85 88 88 88 88 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="180">11 14 30 42 14 29 30 42 29 30 42 30 42 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 85 85 11 13 13 82 15 79 79 14 16 16 76 20 27 27 27 75 75 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 43 44 44 45 46 46 61 88 88 49 50 88 50 88 88 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 62 63 64 63 64 64 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 77 78 79 78 79 79 76 80 81 80 81 81 83 84 85 84 85 85 82 86 87 86 87 87 48 89 90 89 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="180">77.5548 76.7308 95.7293 93.2803 153.2643 104.6371 94.2566 94.8645 100.0692 81.1742 93.7844 77.4718 93.2221 120.2746 118.8477 120.8707 121.2297 109.984 128.7659 120.8575 110.0505 129.0702 118.3107 120.0468 121.6408 118.5799 119.7359 121.6814 120.1106 119.9075 119.9726 114.3767 137.5341 107.9532 118.8112 123.6404 117.5286 106.3678 113.5042 138.0219 108.2379 119.4615 123.1005 117.4202 106.7998 133.7031 105.9607 120.2793 120.2953 119.8295 119.4396 129.668 106.6214 123.6918 119.248 118.5481 122.2038 121.2575 118.0124 120.5484 119.645 120.9607 119.2601 117.8601 110.6542 131.232 113.2055 128.7044 118.0642 141.5543 114.1883 103.2121 129.2006 113.1983 116.7097 120.1174 122.0317 117.8501 113.8134 122.4959 123.6846 122.3651 118.9222 118.7103 118.5163 121.9818 119.5004 118.6056 119.5311 121.8632 117.3135 117.5994 125.0861 126.0258 120.5199 113.4036 115.1342 121.9762 122.659 117.4533 127.0553 115.3774 105.2531 108.9429 110.1927 109.4572 105.5324 116.8117 122.3193 119.2279 118.4507 120.5979 120.6615 118.7361 121.08 119.4796 119.4378 120.4489 119.1872 120.3622 119.9448 119.735 120.32 119.4755 120.2487 120.2758 107.9634 106.8426 111.8851 108.5677 110.7222 110.7052 121.0823 119.6629 119.1406 120.5969 119.6998 119.703 120.2958 119.0448 120.6534 119.9149 119.9297 120.1551 120.2528 119.782 119.9652 119.7951 120.0619 120.1414 107.6089 107.468 104.2182 109.5009 114.0493 113.4974 103.0113 110.3079 109.1437 113.0927 113.1419 108.0297 107.1655 107.7452 104.2022 109.9316 112.907 114.3559 102.7972 109.1632 109.9499 113.3988 113.0152 108.3533 117.9403 106.0412 109.6737 108.1702 108.6277 105.6902</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="180">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A181 A182 A183 A184</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="4">2 30 2 30</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="4">29 42 29 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="4">11 2 11 2</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">182.1919</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">189.0096</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.0869</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">187.3727</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="293">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="293">11 11 14 14 30 30 42 42 2 2 14 14 29 29 30 30 42 42 2 2 11 11 29 29 30 30 42 42 11 11 14 14 30 30 42 42 2 2 11 11 14 14 29 29 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 85 85 1 1 1 12 12 12 4 11 12 12 12 1 1 79 79 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 75 75 21 21 75 75 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 1 1 43 43 42 42 45 45 44 44 44 88 88 88 44 44 44 61 61 61 47 47 49 49 88 88 47 47 47 49 49 49 50 50 50 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 46 46 62 62 63 63 61 61 66 66 61 61 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 16 16 16 77 77 77 78 78 78 13 13 13 83 83 83 84 84 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="293">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 76 76 76 76 76 76 76 76 76 82 82 82 82 82 82 82 82 82</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="293">2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 42 42 42 42 42 42 42 42 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 85 85 85 85 85 85 13 13 82 82 82 15 15 15 15 79 79 79 79 79 79 16 16 76 76 76 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 46 46 46 46 61 61 61 61 61 61 88 88 88 88 88 88 50 50 50 50 50 50 88 88 88 88 88 88 88 88 88 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 79 79 79 79 79 79 79 79 79 85 85 85 85 85 85 85 85 85</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="293">3 4 3 4 3 4 3 4 12 85 12 85 12 85 12 85 12 85 15 79 15 79 15 79 15 79 15 79 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 43 44 43 44 43 44 43 44 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 82 86 87 82 86 87 82 82 83 84 85 3 16 3 16 76 80 81 76 80 81 76 76 77 78 79 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 61 88 61 88 62 63 64 62 63 64 48 89 90 48 89 90 51 52 51 52 51 52 46 89 90 46 89 90 46 89 90 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 65 66 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 14 80 81 14 80 81 14 80 81 11 86 87 11 86 87 11 86 87</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="293">-174.5534 4.4973 -1.9353 177.1155 -81.4437 97.6071 91.1836 -89.7657 -5.399 179.5114 -21.538 163.3724 -178.4859 6.4244 -100.3376 84.5728 86.895 -88.1946 0.9688 -172.5589 17.1623 -156.3654 174.5318 1.0042 99.0404 -74.4872 -91.5141 94.9582 -87.2085 107.1514 103.0979 -62.5422 -178.3859 15.974 8.6739 -156.9662 -4.9557 163.7304 72.9385 -118.3755 -80.5361 88.1499 177.0043 -14.3097 -160.2205 22.5467 122.0051 -55.2277 -83.3183 99.4489 17.006 -160.2267 -179.1131 2.3927 1.8556 -176.6386 178.7176 -2.8358 -2.2375 176.2091 -0.1124 -179.6391 178.0726 -1.4541 -1.4637 176.96 -179.8123 -1.3886 0.8651 -179.7274 -177.2552 2.1523 -2.0896 179.5689 176.1927 -2.1488 -1.2262 179.885 178.2925 -0.5962 0.8608 179.7488 -178.5346 0.3534 5.7811 -175.7759 -177.7017 0.7413 168.3123 -71.0192 47.7165 -6.9866 113.6819 -127.5824 -175.2799 6.3588 109.8593 -131.8814 -10.035 -0.0157 -178.5281 175.4313 -3.0811 178.8861 -60.1332 58.4091 5.1344 126.1152 -115.3426 -179.1545 -0.7006 125.3094 -116.8481 3.8774 2.919 -175.521 -179.9276 1.6325 -179.5824 0.3528 3.587 -176.4777 169.9339 -4.9289 -12.4487 172.6884 -4.2777 -179.4044 168.1072 -7.0194 12.6849 -173.7117 -159.7297 13.8737 2.1852 -175.9032 -176.3715 5.5401 5.0767 -179.1653 -174.8561 0.9019 -4.9444 179.225 170.0594 -5.7712 -160.5857 5.9765 25.4565 -167.9812 165.8155 -5.0705 -15.875 173.239 -178.7822 2.0909 3.2089 -175.918 168.792 -10.8528 0.4379 -179.2068 10.4685 -170.4165 -179.3305 -0.2154 -0.3942 -179.8208 179.2652 -0.1614 178.9664 -0.5809 -0.0737 -179.6209 0.0923 179.9581 179.5201 -0.6141 0.9717 -179.3695 -178.4761 1.1826 0.1371 -179.7254 179.6958 -0.1667 77.3347 -97.284 -100.2268 85.1544 170.2627 -13.8196 -3.9494 171.9684 -138.753 -22.1444 99.1677 44.8521 161.4607 -77.2272 -23.2894 -144.6071 101.7125 152.7013 31.3836 -82.2968 -154.4058 25.0583 90.9966 -89.5393 -28.7891 150.675 70.7477 -169.0354 -54.7681 -176.1013 -55.8843 58.383 -54.2416 65.9753 -179.7574 178.9656 -0.2539 -0.5025 -179.722 -179.1407 0.2589 0.3442 179.7437 0.2503 -179.2832 179.4846 -0.0489 0.0701 179.912 -179.3297 0.5122 0.1721 -179.8392 179.7 -0.3113 -0.3299 179.6814 179.8291 -0.1596 104.1142 -71.9667 -16.371 167.5481 -136.8317 47.0874 -175.4948 4.7029 0.6062 -179.196 175.7676 -3.3505 -0.3897 -179.5079 -0.2453 179.9482 179.557 -0.2495 -0.1865 179.8471 178.9173 -1.0491 -0.3365 -179.878 179.4696 -0.0719 0.552 -179.9068 -179.4817 0.0595 -5.3509 -124.4137 112.346 -122.404 118.5333 -4.707 111.2527 -7.81 -131.0503 10.1761 -107.5389 128.642 -105.7648 136.5203 12.7011 127.5422 9.8272 -113.9919</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="293">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.41 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">0.00110461 0.00000063</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000004</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="577">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293</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">0.000020 0.000002 0.005939 0.001105</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-4.324155e-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">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1025</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">966</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">966</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1672</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1025</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">201</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">201</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8782.0018640291</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">90</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">90</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">90</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">T</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0719972 0.0449275 0.0362793</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2896.09100813</scalar>
</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">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   273 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  0 Test12= 1.54D-13 1.00D-09 XBig12= 1.14D+03 1.39D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  1 Test12= 1.54D-13 1.00D-09 XBig12= 4.39D+02 3.08D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 7.25D+00 2.43D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 4.41D-02 1.23D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 1.28D-04 6.32D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">245 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 2.08D-07 2.38D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 2.53D-10 9.42D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.54D-13 1.00D-09 XBig12= 2.57D-13 3.24D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.54D-13 1.00D-09 XBig12= 2.80D-16 1.23D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.58D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1671 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      564.24 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT121668S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-18T11:58:31.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<array dataType="xsd:double" dictRef="g:alphavirt" size="765">-0.19305 -0.18451 -0.17164 -0.16788 -0.14714 -0.11742 -0.10803 -0.10304 -0.10016 -0.09571 -0.09298 -0.08997 -0.08595 -0.08419 -0.07396 -0.06700 -0.06523 -0.04968 -0.04664 -0.04489 -0.03782 -0.03193 -0.02991 -0.02790 -0.02312 -0.01998 -0.01638 -0.01296 -0.00935 -0.00527 -0.00235 0.00073 0.00390 0.01056 0.01152 0.01410 0.01677 0.01966 0.02220 0.02815 0.03035 0.03176 0.03374 0.03511 0.03986 0.04322 0.04349 0.04918 0.05177 0.05325 0.05691 0.05772 0.06132 0.06166 0.06849 0.07025 0.07328 0.07398 0.07607 0.07892 0.08588 0.08857 0.08976 0.09100 0.09637 0.09759 0.10092 0.10417 0.10755 0.11132 0.11466 0.11635 0.12249 0.12501 0.12960 0.13445 0.14037 0.14570 0.14819 0.15237 0.16075 0.16466 0.16698 0.16988 0.17448 0.17605 0.17897 0.18439 0.19067 0.19276 0.20037 0.20106 0.20820 0.21081 0.21642 0.21770 0.21967 0.22326 0.22713 0.23064 0.23419 0.23674 0.23836 0.24603 0.25204 0.25270 0.25467 0.25837 0.26191 0.26319 0.26522 0.26954 0.27599 0.28468 0.29017 0.29543 0.29674 0.30265 0.30595 0.30703 0.30962 0.31618 0.31786 0.31911 0.32230 0.32735 0.32931 0.33371 0.33497 0.33699 0.33892 0.34268 0.34379 0.34541 0.34874 0.35131 0.35486 0.35626 0.35804 0.36222 0.36348 0.36581 0.36980 0.37308 0.37515 0.37948 0.38229 0.38423 0.38759 0.38940 0.39290 0.39702 0.39971 0.40162 0.40459 0.40757 0.41025 0.41070 0.41657 0.41952 0.42250 0.42466 0.42749 0.43005 0.43216 0.43625 0.43947 0.44224 0.44604 0.44930 0.45227 0.45747 0.45894 0.46464 0.46694 0.46833 0.47439 0.47514 0.47726 0.48191 0.48419 0.48849 0.48974 0.49494 0.49844 0.49961 0.50221 0.50300 0.50702 0.50956 0.51169 0.51823 0.52102 0.52173 0.52587 0.52756 0.52883 0.53196 0.53514 0.53643 0.53715 0.54153 0.54426 0.54591 0.54822 0.55215 0.55449 0.55806 0.55966 0.56131 0.56275 0.56491 0.56912 0.57389 0.57524 0.57967 0.58072 0.58089 0.58333 0.58375 0.58745 0.58817 0.59045 0.59212 0.59391 0.59677 0.59838 0.60009 0.60280 0.60652 0.60861 0.61263 0.61364 0.61506 0.61745 0.61946 0.62239 0.62454 0.62527 0.62793 0.62888 0.63415 0.63663 0.64052 0.64374 0.64862 0.65060 0.65256 0.65315 0.65852 0.66013 0.66282 0.66435 0.66719 0.67132 0.67353 0.67821 0.67961 0.68299 0.68387 0.68902 0.68942 0.69242 0.69521 0.70180 0.70290 0.70704 0.71354 0.71557 0.71741 0.72375 0.72789 0.72892 0.73367 0.73679 0.74287 0.74593 0.74936 0.75365 0.75596 0.76194 0.76403 0.77066 0.77427 0.77907 0.78345 0.79367 0.80022 0.80098 0.80592 0.81586 0.81802 0.82225 0.82912 0.83625 0.84015 0.84342 0.85019 0.85233 0.85977 0.86061 0.87171 0.87329 0.88242 0.88848 0.89356 0.89686 0.90539 0.91093 0.91329 0.91359 0.91860 0.92755 0.93117 0.94240 0.94371 0.94974 0.95601 0.95893 0.96315 0.96996 0.97373 0.97818 0.98476 0.98965 0.99327 1.00066 1.00468 1.00929 1.01466 1.01776 1.02044 1.02596 1.03309 1.04457 1.04604 1.05014 1.05781 1.06851 1.07033 1.07536 1.07949 1.08670 1.09245 1.09793 1.10388 1.10823 1.11539 1.12109 1.12566 1.13478 1.13522 1.13708 1.13859 1.14413 1.14864 1.14940 1.15548 1.15840 1.16482 1.16688 1.17424 1.17685 1.17951 1.18185 1.18388 1.18829 1.19062 1.19538 1.19949 1.20370 1.20858 1.21103 1.21314 1.21984 1.22470 1.22695 1.22849 1.23170 1.23384 1.23595 1.24392 1.24872 1.24921 1.25698 1.25817 1.26365 1.26968 1.28030 1.28467 1.29248 1.29635 1.30063 1.30440 1.32355 1.32570 1.32704 1.33726 1.34384 1.35232 1.35613 1.36304 1.36414 1.37671 1.39059 1.39303 1.40273 1.41781 1.42174 1.42780 1.43635 1.43868 1.45115 1.45336 1.45856 1.46169 1.47226 1.47513 1.48726 1.49867 1.50590 1.51330 1.51693 1.52661 1.52772 1.53743 1.54216 1.54734 1.55405 1.56631 1.56867 1.56960 1.57584 1.57669 1.58167 1.58349 1.58819 1.59029 1.59449 1.59929 1.60010 1.60163 1.60432 1.61075 1.61199 1.61539 1.61913 1.62243 1.62468 1.62521 1.63431 1.63882 1.63915 1.64480 1.64562 1.64838 1.65506 1.65624 1.65769 1.66155 1.66305 1.66562 1.66746 1.66876 1.67105 1.67560 1.67902 1.68241 1.68423 1.68560 1.68904 1.69031 1.69518 1.69796 1.69943 1.70177 1.70317 1.70734 1.70999 1.71179 1.71302 1.71395 1.71583 1.71760 1.72158 1.72550 1.72792 1.72966 1.73626 1.73696 1.74330 1.74683 1.74864 1.75876 1.76225 1.76726 1.76863 1.77453 1.78451 1.78894 1.79009 1.79286 1.80031 1.80133 1.80515 1.81177 1.81405 1.81561 1.81832 1.81937 1.82555 1.82568 1.82780 1.83907 1.84185 1.84791 1.84902 1.85241 1.85555 1.85887 1.85909 1.86518 1.86831 1.86970 1.87271 1.87435 1.87661 1.88061 1.88449 1.89346 1.89429 1.89821 1.90252 1.90754 1.91218 1.91417 1.91657 1.91951 1.92448 1.92619 1.93047 1.93488 1.93770 1.94551 1.95398 1.95584 1.95997 1.96699 1.97060 1.97421 1.97885 1.98528 1.98886 1.99280 1.99800 2.00116 2.00946 2.01541 2.02165 2.02553 2.02998 2.03792 2.04625 2.05234 2.05691 2.06071 2.06555 2.06815 2.06896 2.07392 2.07765 2.08607 2.08884 2.09443 2.10052 2.10479 2.10807 2.11699 2.12147 2.12325 2.12858 2.13882 2.14292 2.14644 2.16077 2.16469 2.17001 2.17275 2.17707 2.18626 2.18877 2.19442 2.19795 2.19926 2.20164 2.20651 2.20788 2.21079 2.21175 2.21946 2.22613 2.22715 2.22889 2.23405 2.23537 2.24502 2.25314 2.26075 2.26530 2.27032 2.27414 2.27650 2.27879 2.28061 2.28392 2.28834 2.28914 2.29625 2.29699 2.30388 2.30941 2.31454 2.32035 2.32366 2.32824 2.33500 2.34840 2.35002 2.36472 2.37234 2.38469 2.38756 2.39544 2.41291 2.41671 2.42330 2.43184 2.43713 2.44049 2.45796 2.46897 2.47053 2.47625 2.48852 2.50009 2.50414 2.51165 2.52180 2.52796 2.53185 2.53717 2.53872 2.54061 2.54196 2.54528 2.55109 2.55328 2.55646 2.56117 2.56252 2.56527 2.56774 2.57406 2.57852 2.58220 2.58576 2.59215 2.59323 2.60312 2.60685 2.61343 2.62074 2.62485 2.63045 2.63825 2.64084 2.64218 2.64643 2.64962 2.65159 2.65351 2.65840 2.67431 2.67980 2.68162 2.68891 2.69882 2.70197 2.71420 2.71571 2.71932 2.73035 2.73995 2.74630 2.74862 2.75930 2.76228 2.77372 2.78425 2.79096 2.79329 2.80101 2.80784 2.81268 2.81588 2.81817 2.82147 2.82563 2.82949 2.84005 2.84639 2.86087 2.86612 2.87065 2.88011 2.88883 2.89208 2.91058 2.91424 2.92603 2.93134 2.93378 2.93921 2.94546 2.94676 2.95029 2.96162 2.98137 2.98180 2.98569 2.99407 2.99858 3.02115 3.02447 3.03245 3.04354 3.04908 3.05270 3.06456 3.08210 3.11625 3.14481 3.16867 3.17045 3.17327 3.21152 3.21450 3.22566 3.23586 3.27330 3.28298 3.34230 3.34876 3.37871 3.45632 3.46297 3.51234 3.51390 3.54871 3.54921 3.55695 3.59303 3.70556 3.71652 45.31455</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="90">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="90">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="90">0.052160 -0.230820 0.124078 0.115985 0.002107 0.012584 0.071507 0.025406 0.029711 0.031949 -0.303807 0.274110 -0.282945 -0.303745 0.236682 -0.285020 0.136196 0.083925 0.013240 0.027186 0.043285 0.028008 0.045972 0.013298 0.021884 0.022940 -0.185304 -0.135761 0.183190 0.022895 -0.147609 0.171192 0.215224 0.003270 -0.055649 -0.040802 -0.018020 0.018067 0.228566 -0.239668 -0.227138 -0.084193 0.065976 0.238251 -0.296626 -0.307921 0.003314 0.071847 0.030221 -0.049329 0.000630 -0.016599 0.022286 -0.011044 0.016646 -0.033138 0.026364 -0.003757 -0.014860 -0.004329 0.259586 -0.006531 0.026998 -0.075798 -0.014695 0.003020 0.021671 -0.022282 0.024528 -0.004960 0.020495 -0.002488 -0.004125 0.000703 0.001304 0.206919 0.065753 0.056475 0.105906 0.059783 0.074011 0.203468 0.060122 0.056840 0.135299 0.063067 0.047935 0.149218 0.028694 0.007017</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 44 45 46 48 50 51 52 53 55 57 61 64 65 66 67 69 71 75 76 79 82 85 88</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="55">Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O C C O N C C C C C C C C C C C C C C Cl C C C C C</array>
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</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
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</module>
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<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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