<?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-A1</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">27-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="-0.98608" y3="0.24645" z3="0.25553"/>
<atom elementType="N" id="a2" x3="-2.4839" y3="1.44292" z3="-0.37753"/>
<atom elementType="C" id="a3" x3="-2.82475" y3="1.46747" z3="-1.68622"/>
<atom elementType="C" id="a4" x3="-3.23476" y3="2.09876" z3="0.54175"/>
<atom elementType="C" id="a5" x3="-3.93097" y3="2.18634" z3="-2.13711"/>
<atom elementType="C" id="a6" x3="-4.3532" y3="2.84481" z3="0.16044"/>
<atom elementType="C" id="a7" x3="-4.69647" y3="2.88662" z3="-1.19534"/>
<atom elementType="H" id="a8" x3="-4.1862" y3="2.18486" z3="-3.19703"/>
<atom elementType="H" id="a9" x3="-4.94398" y3="3.36218" z3="0.91699"/>
<atom elementType="H" id="a10" x3="-5.57061" y3="3.45395" z3="-1.51807"/>
<atom elementType="N" id="a11" x3="-1.71526" y3="1.0212" z3="2.0218"/>
<atom elementType="C" id="a12" x3="-2.7358" y3="1.82037" z3="1.88059"/>
<atom elementType="O" id="a13" x3="-3.3110" y3="2.28566" z3="2.98759"/>
<atom elementType="N" id="a14" x3="-0.94067" y3="0.00942" z3="-1.85076"/>
<atom elementType="C" id="a15" x3="-1.90177" y3="0.63827" z3="-2.45836"/>
<atom elementType="O" id="a16" x3="-2.00125" y3="0.49367" z3="-3.77394"/>
<atom elementType="C" id="a17" x3="1.75942" y3="-2.99321" z3="1.40878"/>
<atom elementType="C" id="a18" x3="2.46639" y3="-0.77248" z3="2.04856"/>
<atom elementType="C" id="a19" x3="0.60824" y3="-3.56694" z3="0.9386"/>
<atom elementType="C" id="a20" x3="3.03482" y3="-3.50912" z3="1.77185"/>
<atom elementType="C" id="a21" x3="3.6852" y3="-1.26923" z3="2.39958"/>
<atom elementType="H" id="a22" x3="0.37407" y3="-4.61154" z3="0.76848"/>
<atom elementType="C" id="a23" x3="3.99808" y3="-2.65555" z3="2.22031"/>
<atom elementType="H" id="a24" x3="3.2102" y3="-4.58004" z3="1.67091"/>
<atom elementType="H" id="a25" x3="4.39404" y3="-0.59925" z3="2.88465"/>
<atom elementType="H" id="a26" x3="4.99091" y3="-3.01824" z3="2.48608"/>
<atom elementType="N" id="a27" x3="1.50713" y3="-1.58398" z3="1.44922"/>
<atom elementType="N" id="a28" x3="-0.27023" y3="-2.53629" z3="0.68749"/>
<atom elementType="C" id="a29" x3="0.25982" y3="-1.28127" z3="0.92007"/>
<atom elementType="C" id="a30" x3="-2.24993" y3="-1.33566" z3="0.24764"/>
<atom elementType="C" id="a31" x3="-3.62739" y3="-1.33411" z3="-0.00999"/>
<atom elementType="C" id="a32" x3="-1.63931" y3="-2.60664" z3="0.34683"/>
<atom elementType="C" id="a33" x3="-4.31612" y3="-2.53862" z3="-0.17303"/>
<atom elementType="H" id="a34" x3="-4.20682" y3="-0.41714" z3="-0.09582"/>
<atom elementType="C" id="a35" x3="-2.32208" y3="-3.81355" z3="0.17701"/>
<atom elementType="C" id="a36" x3="-3.69058" y3="-3.78244" z3="-0.09204"/>
<atom elementType="H" id="a37" x3="-1.81162" y3="-4.77435" z3="0.26078"/>
<atom elementType="H" id="a38" x3="-4.27343" y3="-4.69137" z3="-0.23025"/>
<atom elementType="N" id="a39" x3="-5.76619" y3="-2.48803" z3="-0.45255"/>
<atom elementType="O" id="a40" x3="-6.28469" y3="-1.38481" z3="-0.54226"/>
<atom elementType="O" id="a41" x3="-6.35432" y3="-3.54801" z3="-0.58086"/>
<atom elementType="C" id="a42" x3="0.74219" y3="1.9653" z3="-0.11897"/>
<atom elementType="H" id="a43" x3="0.94859" y3="2.47628" z3="0.82301"/>
<atom elementType="C" id="a44" x3="0.12977" y3="2.73077" z3="-1.02759"/>
<atom elementType="O" id="a45" x3="-0.45476" y3="3.31787" z3="-1.83242"/>
<atom elementType="N" id="a46" x3="3.08813" y3="0.38483" z3="-1.55358"/>
<atom elementType="H" id="a47" x3="1.57282" y3="1.38185" z3="-0.5671"/>
<atom elementType="Cl" id="a48" x3="2.02142" y3="0.83074" z3="2.50288"/>
<atom elementType="C" id="a49" x3="-0.95747" y3="-0.44295" z3="-4.17547"/>
<atom elementType="H" id="a50" x3="-1.45175" y3="-1.33142" z3="-4.5956"/>
<atom elementType="H" id="a51" x3="-0.35532" y3="0.0428" z3="-4.95609"/>
<atom elementType="C" id="a52" x3="-0.17743" y3="-0.72472" z3="-2.86577"/>
<atom elementType="H" id="a53" x3="0.85574" y3="-0.34528" z3="-2.8882"/>
<atom elementType="H" id="a54" x3="-0.14751" y3="-1.79397" z3="-2.60551"/>
<atom elementType="C" id="a55" x3="-2.51313" y3="1.79638" z3="4.10487"/>
<atom elementType="H" id="a56" x3="-2.00295" y3="2.66205" z3="4.55253"/>
<atom elementType="H" id="a57" x3="-3.19765" y3="1.35711" z3="4.84103"/>
<atom elementType="C" id="a58" x3="-1.53824" y3="0.7843" z3="3.45955"/>
<atom elementType="H" id="a59" x3="-1.79703" y3="-0.26497" z3="3.67513"/>
<atom elementType="H" id="a60" x3="-0.49112" y3="0.93969" z3="3.75038"/>
<atom elementType="C" id="a61" x3="4.30912" y3="1.05294" z3="-1.9636"/>
<atom elementType="H" id="a62" x3="5.09728" y3="0.34793" z3="-2.27779"/>
<atom elementType="H" id="a63" x3="4.05463" y3="1.65698" z3="-2.8500"/>
<atom elementType="C" id="a64" x3="4.87004" y3="1.98731" z3="-0.88037"/>
<atom elementType="H" id="a65" x3="5.81598" y3="2.40338" z3="-1.27074"/>
<atom elementType="H" id="a66" x3="5.1384" y3="1.39474" z3="0.00934"/>
<atom elementType="C" id="a67" x3="3.96229" y3="3.12252" z3="-0.45569"/>
<atom elementType="C" id="a68" x3="3.76193" y3="3.39617" z3="0.90369"/>
<atom elementType="C" id="a69" x3="3.32632" y3="3.94499" z3="-1.39826"/>
<atom elementType="C" id="a70" x3="2.9439" y3="4.4524" z3="1.31555"/>
<atom elementType="H" id="a71" x3="4.25251" y3="2.77029" z3="1.65261"/>
<atom elementType="C" id="a72" x3="2.50492" y3="4.99942" z3="-0.99391"/>
<atom elementType="H" id="a73" x3="3.4728" y3="3.76463" z3="-2.46596"/>
<atom elementType="C" id="a74" x3="2.30715" y3="5.25608" z3="0.36691"/>
<atom elementType="H" id="a75" x3="2.8095" y3="4.65079" z3="2.38182"/>
<atom elementType="H" id="a76" x3="2.01955" y3="5.62673" z3="-1.7451"/>
<atom elementType="H" id="a77" x3="1.67159" y3="6.08631" z3="0.68339"/>
<atom elementType="C" id="a78" x3="3.03302" y3="-0.85564" z3="-1.25868"/>
<atom elementType="H" id="a79" x3="2.02249" y3="-1.23728" z3="-1.04782"/>
<atom elementType="C" id="a80" x3="4.07594" y3="-1.90097" z3="-1.1659"/>
<atom elementType="C" id="a81" x3="3.69223" y3="-3.21836" z3="-1.47395"/>
<atom elementType="C" id="a82" x3="5.38424" y3="-1.6709" z3="-0.70446"/>
<atom elementType="C" id="a83" x3="4.59871" y3="-4.27209" z3="-1.37012"/>
<atom elementType="H" id="a84" x3="2.66576" y3="-3.41294" z3="-1.79539"/>
<atom elementType="C" id="a85" x3="6.28666" y3="-2.72807" z3="-0.58255"/>
<atom elementType="H" id="a86" x3="5.69078" y3="-0.67152" z3="-0.3992"/>
<atom elementType="C" id="a87" x3="5.90092" y3="-4.02801" z3="-0.92329"/>
<atom elementType="H" id="a88" x3="4.28945" y3="-5.28716" z3="-1.62905"/>
<atom elementType="H" id="a89" x3="7.29745" y3="-2.53676" z3="-0.21563"/>
<atom elementType="H" id="a90" x3="6.61258" y3="-4.85157" z3="-0.8321"/>
</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;49;52;55;58;61;64;67;68;69;70;72;74;78;80;81;82;83;85;87;48;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;50;51;53;54;56;57;59;60;62;63;65;66;71;73;75;76;77;79;84;86;88;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9861,.2465,.2555;-2.4839,1.4429,-.3775;-2.8247,1.4675,-1.6862;-3.2348,2.0988,.5417;-3.931,2.1863,-2.1371;-4.3532,2.8448,.1604;-4.6965,2.8866,-1.1953;-4.1862,2.1849,-3.197;-4.944,3.3622,.917;-5.5706,3.4539,-1.5181;-1.7153,1.0212,2.0218;-2.7358,1.8204,1.8806;-3.311,2.2857,2.9876;-.9407,.0094,-1.8508;-1.9018,.6383,-2.4584;-2.0013,.4937,-3.7739;1.7594,-2.9932,1.4088;2.4664,-.7725,2.0486;.6082,-3.5669,.9386;3.0348,-3.5091,1.7718;3.6852,-1.2692,2.3996;.3741,-4.6115,.7685;3.9981,-2.6555,2.2203;3.2102,-4.58,1.6709;4.394,-.5992,2.8847;4.9909,-3.0182,2.4861;1.5071,-1.584,1.4492;-.2702,-2.5363,.6875;.2598,-1.2813,.9201;-2.2499,-1.3357,.2476;-3.6274,-1.3341,-.01;-1.6393,-2.6066,.3468;-4.3161,-2.5386,-.173;-4.2068,-.4171,-.0958;-2.3221,-3.8136,.177;-3.6906,-3.7824,-.092;-1.8116,-4.7744,.2608;-4.2734,-4.6914,-.2303;-5.7662,-2.488,-.4526;-6.2847,-1.3848,-.5423;-6.3543,-3.548,-.5809;.7422,1.9653,-.119;.9486,2.4763,.823;.1298,2.7308,-1.0276;-.4548,3.3179,-1.8324;3.0881,.3848,-1.5536;1.5728,1.3819,-.5671;2.0214,.8307,2.5029;-.9575,-.443,-4.1755;-1.4518,-1.3314,-4.5956;-.3553,.0428,-4.9561;-.1774,-.7247,-2.8658;.8557,-.3453,-2.8882;-.1475,-1.794,-2.6055;-2.5131,1.7964,4.1049;-2.0029,2.662,4.5525;-3.1976,1.3571,4.841;-1.5382,.7843,3.4596;-1.797,-.265,3.6751;-.4911,.9397,3.7504;4.3091,1.0529,-1.9636;5.0973,.3479,-2.2778;4.0546,1.657,-2.85;4.87,1.9873,-.8804;5.816,2.4034,-1.2707;5.1384,1.3947,.0093;3.9623,3.1225,-.4557;3.7619,3.3962,.9037;3.3263,3.945,-1.3983;2.9439,4.4524,1.3155;4.2525,2.7703,1.6526;2.5049,4.9994,-.9939;3.4728,3.7646,-2.466;2.3072,5.2561,.3669;2.8095,4.6508,2.3818;2.0196,5.6267,-1.7451;1.6716,6.0863,.6834;3.033,-.8556,-1.2587;2.0225,-1.2373,-1.0478;4.0759,-1.901,-1.1659;3.6922,-3.2184,-1.474;5.3842,-1.6709,-.7045;4.5987,-4.2721,-1.3701;2.6658,-3.4129,-1.7954;6.2867,-2.7281,-.5826;5.6908,-.6715,-.3992;5.9009,-4.028,-.9233;4.2895,-5.2872,-1.6291;7.2975,-2.5368,-.2156;6.6126,-4.8516,-.8321;</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_5b_truncated_ts2_half_frag_scan_frag_product.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">Add virtual bond connecting atoms H47        and N46        Dist= 3.90D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms C42        and Ru1        Dist= 4.66D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H79        and H53        Dist= 4.45D+00.</scalar>
<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="101">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 R101</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="297">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 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 58 58 58 58 58 58 13 13 55 55 55 15 15 15 15 52 52 52 52 52 52 16 16 49 49 49 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 46 46 46 46 46 46 61 61 61 61 61 61 78 78 78 78 52 52 52 52 52 52 52 52 52 53 53 53 79 58 58 58 58 58 58 58 58 58 64 64 64 64 64 64 64 64 64 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 74 74 74 74 74 74 74 74 79 79 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 87 87 87 87 87 87 87 87</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="297">3 4 3 4 3 4 3 4 12 58 12 58 12 58 12 58 12 58 15 52 15 52 15 52 15 52 15 52 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 43 44 47 43 44 47 43 44 47 43 44 47 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 55 59 60 55 59 60 55 55 56 57 58 3 16 3 16 49 53 54 49 53 54 49 49 50 51 52 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 61 78 61 78 61 78 62 63 64 62 63 64 79 80 79 80 14 53 54 14 53 54 14 53 54 79 79 79 78 11 59 60 11 59 60 11 59 60 65 66 67 65 66 67 65 66 67 68 69 68 69 68 69 70 71 70 71 72 73 72 73 74 75 74 75 74 76 74 76 72 77 72 77 70 77 70 77 53 53 81 82 81 82 83 84 83 84 85 86 85 86 87 88 87 88 87 89 87 89 85 90 85 90 83 90 83 90</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="297">-174.7616 -2.1636 5.1587 177.7567 -80.2703 92.3278 89.1597 -98.2422 1.5851 170.1776 1.4065 169.9991 -166.5767 2.0158 -87.3714 81.2211 93.6026 -97.8049 -4.4001 179.9143 -4.2211 -179.9067 163.7389 -11.9468 86.5812 -89.1044 -99.0991 85.2153 -79.4502 107.2575 105.8752 -67.4171 -171.4639 15.2438 19.2409 -154.0514 -4.9924 166.2972 72.4648 -116.2456 -81.6963 89.5933 174.2114 -14.4991 96.947 -23.0638 -138.32 19.1494 -100.8615 143.8824 173.3011 53.2903 -61.9658 -84.4008 155.5884 40.3322 174.0013 -4.7881 1.5156 -177.2738 -174.3795 2.2372 -1.8141 174.8026 -0.3096 -179.6875 178.2362 -1.1417 0.5973 -179.4633 -178.083 1.8563 0.8981 179.8511 -175.0167 3.9363 -0.7951 -177.168 175.4836 -0.8893 -0.5885 -179.6993 178.7777 -0.3331 0.3021 179.413 -178.6307 0.4802 -0.9192 175.6643 -172.8488 3.7347 -178.2663 -58.0048 60.1111 -9.1412 111.1204 -130.7638 -179.61 3.9668 110.9871 -131.1446 -9.314 3.4273 -176.515 -179.5427 0.5151 172.8093 -66.4895 52.084 -3.0305 117.6707 -123.7557 -177.4791 2.4613 116.8978 -125.2957 -4.0745 3.4033 -176.1827 -179.2111 1.2029 -179.8262 0.7744 3.0921 -176.3072 172.2985 -4.405 -9.8998 173.3967 -2.8991 -178.7466 170.1426 -5.705 9.7356 -174.3373 -163.4153 12.5118 2.3979 -171.5334 -177.2194 8.8493 3.9613 -178.716 -176.6623 0.6604 -4.2462 178.3861 171.503 -5.8647 -168.1293 5.5349 15.7401 -170.5957 171.1757 -4.9021 -14.1503 169.7718 176.0631 -1.6796 2.3062 -175.4365 170.3282 -9.4579 -0.9335 179.2804 11.2777 -170.9996 -176.3704 1.3523 -0.0338 -179.5795 179.7639 0.2182 176.7441 -2.5883 -0.7537 179.914 0.6711 -179.7973 -179.7846 -0.253 0.8561 -179.3914 -178.7079 1.0446 -0.283 -179.8033 179.0627 -0.4577 179.3341 -24.806 -59.1767 96.6832 73.113 -131.0271 167.6567 -75.6735 43.3499 16.867 133.5369 -107.4398 30.8718 -150.3407 -175.0968 3.6907 4.2536 -113.8051 122.7274 -112.5442 129.397 5.9295 121.2547 3.196 -120.2716 77.183 -168.2314 -42.2399 174.8837 11.0585 -105.9316 130.7191 -105.4352 137.5746 14.2254 128.5549 11.5647 -111.7845 177.3086 62.6757 -60.6224 51.0435 -63.5894 173.1125 -64.8142 -179.4471 57.2548 133.0973 -48.3977 -106.0462 72.4587 9.5321 -171.9629 179.0181 -1.14 0.4642 -179.6939 -179.1773 0.716 -0.6421 179.2512 0.0991 -179.5182 -179.7424 0.6403 0.2583 -179.9794 -179.6358 0.1264 -0.4931 -179.6393 179.1227 -0.0235 0.3171 179.4645 -179.4444 -0.2969 47.748 -131.2753 -149.0198 35.5595 29.7856 -145.635 -177.8611 1.9122 -2.1799 177.5934 176.6295 -0.8248 1.2729 -176.1814 1.5467 -178.9828 -178.225 1.2455 0.2536 -179.5329 177.7334 -2.0531 0.0213 179.4827 -179.4489 0.0125 -0.9149 179.6234 178.8709 -0.5909</array>
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</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">8728.9606612708</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 23 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">0.00059 0.00232 0.00309 0.00491 0.00561 0.00613 0.00643 0.00664 0.00692 0.00863 0.00926 0.01015 0.01047 0.01128 0.01212 0.01360 0.01414 0.01550 0.01614 0.01666 0.01697 0.01718 0.01740 0.01747 0.01771 0.01801 0.01850 0.01893 0.01928 0.01941 0.01976 0.02003 0.02032 0.02050 0.02063 0.02072 0.02084 0.02088 0.02094 0.02101 0.02102 0.02111 0.02112 0.02113 0.02115 0.02117 0.02119 0.02122 0.02125 0.02127 0.02128 0.02135 0.02136 0.02145 0.02148 0.02151 0.02158 0.02183 0.02203 0.02208 0.02231 0.02256 0.02304 0.02368 0.02421 0.02647 0.02763 0.02913 0.03194 0.03532 0.03679 0.03990 0.04087 0.04197 0.04336 0.04537 0.04653 0.04917 0.05021 0.05294 0.05339 0.05357 0.05496 0.05639 0.05718 0.06076 0.06125 0.06949 0.07326 0.07561 0.08063 0.08454 0.08487 0.09006 0.09559 0.09733 0.09906 0.10432 0.11113 0.11192 0.11279 0.11311 0.11928 0.12049 0.13477 0.13787 0.13825 0.14454 0.14931 0.15205 0.15673 0.15942 0.15959 0.15982 0.15993 0.15997 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16019 0.16034 0.16051 0.16727 0.17839 0.18420 0.19343 0.19857 0.20695 0.20970 0.21508 0.21993 0.21999 0.22006 0.22042 0.22159 0.22309 0.22420 0.22642 0.23056 0.23240 0.23378 0.23462 0.23512 0.23617 0.23738 0.23938 0.24058 0.24300 0.24466 0.24556 0.24753 0.24772 0.24959 0.25003 0.25029 0.25258 0.25484 0.27117 0.27362 0.28186 0.29208 0.29904 0.30916 0.31018 0.32048 0.32595 0.32762 0.33188 0.33419 0.33461 0.33508 0.33595 0.33601 0.33676 0.33711 0.33734 0.33779 0.33988 0.34008 0.34267 0.34457 0.34463 0.34483 0.34506 0.34535 0.34536 0.34552 0.34552 0.34558 0.34603 0.34675 0.34705 0.34762 0.34772 0.34788 0.34822 0.34830 0.34843 0.34887 0.34897 0.34981 0.35060 0.35457 0.35522 0.35928 0.36369 0.36456 0.36741 0.37867 0.39239 0.39710 0.39849 0.40212 0.40708 0.41194 0.41594 0.41654 0.41745 0.41995 0.42100 0.42757 0.44258 0.45080 0.45131 0.45372 0.45411 0.45583 0.45671 0.45879 0.45981 0.46066 0.46074 0.46129 0.46167 0.46372 0.46476 0.46594 0.47583 0.48770 0.49977 0.50403 0.50751 0.51595 0.54955 0.55649 0.58198 0.59101 0.60034 0.62132 0.75821 0.94394 0.95840 0.96575 1.05469 1.31579</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">0.00029748 0.00000003</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000015</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="585">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 R101 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 A185 A186 A187 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 D294 D295 D296 D297</array>
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</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">0.000010 0.000002 0.001459 0.000297</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">-6.530964e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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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">-0.000014417 0.000006874 -0.000000670</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013656 0.000002237 -0.000004512</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006018 0.000001524 -0.000008474</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.000643296</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000088371</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2896.09033111</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT166150.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-27T22:09:19.000</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">
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<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 Cl C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C H C C C C H C H C H H H</array>
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</list>
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</module>
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<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 Cl C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C H C C C C H C H C H 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">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">6.8178 0.8305 1.0957</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.9550</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-289.8866 -287.1502 -284.1113</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.6143 -2.2126 3.2580</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8372 -0.1008 2.9381 -47.6143 -2.2126 3.2580</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">285.5848 -57.2366 32.7504 42.7987 112.2054 43.9974 -87.8501 46.5211 18.1745 -0.3078</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21581.2086 -11816.1587 -5770.2635 -1910.8072 74.2103 -672.8275 49.9758 -110.4530 222.1429 -5604.9198 -4487.6084 -3085.1876 -243.4864 -36.2731 15.1838</array>
</list>
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<property dictRef="cc:virtualorbs">
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<property dictRef="cc:virtualorbs">
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<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a77" x3="1.399302" y3="6.1035" z3="0.551362">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a78" x3="2.998371" y3="-0.832012" z3="-1.255644">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a79" x3="2.019875" y3="-1.269338" z3="-1.004377">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="C" id="a80" x3="4.109035" y3="-1.802464" z3="-1.138663">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="C" id="a81" x3="3.801269" y3="-3.156829" z3="-1.361337">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a82" x3="5.412142" y3="-1.466794" z3="-0.730313">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a83" x3="4.772943" y3="-4.14585" z3="-1.22028">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a84" x3="2.78155" y3="-3.431582" z3="-1.643261">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a85" x3="6.380878" y3="-2.458487" z3="-0.571432">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a86" x3="5.664951" y3="-0.434865" z3="-0.49306">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a87" x3="6.0678" y3="-3.797554" z3="-0.822651">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a88" x3="4.521245" y3="-5.191291" z3="-1.412113">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a89" x3="7.386597" y3="-2.184576" z3="-0.245218">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a90" x3="6.830476" y3="-4.570039" z3="-0.701769">
<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;49;52;55;58;61;64;67;68;69;70;72;74;78;80;81;82;83;85;87;48;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;50;51;53;54;56;57;59;60;62;63;65;66;71;73;75;76;77;79;84;86;88;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0859,.2436,.2829;-2.6659,1.3091,-.3869;-2.9937,1.2884,-1.6991;-3.4745,1.922,.5132;-4.1447,1.9159,-2.1733;-4.641,2.5766,.1079;-4.9711,2.5722,-1.2514;-4.3868,1.878,-3.2356;-5.2769,3.0602,.8502;-5.8809,3.0683,-1.5925;-1.8957,.9874,2.0273;-2.9756,1.7002,1.8613;-3.6098,2.1207,2.9544;-1.0112,-.037,-1.8223;-2.008,.5124,-2.4483;-2.09,.3315,-3.7606;1.9106,-2.7144,1.5316;2.4018,-.4286,2.1466;.8212,-3.3986,1.0612;3.2278,-3.1027,1.9037;3.6643,-.8016,2.4974;.6864,-4.4626,.9038;4.1085,-2.1539,2.3305;3.5033,-4.1538,1.8208;4.3014,-.0666,2.988;5.1318,-2.4175,2.5978;1.5307,-1.3331,1.5449;-.1445,-2.4566,.7827;.2691,-1.1554,.9954;-2.2151,-1.4395,.2972;-3.5833,-1.5614,.02;-1.498,-2.6512,.4268;-4.1622,-2.8237,-.1321;-4.2373,-.6986,-.09;-2.071,-3.9155,.2686;-3.4326,-4.0072,-.0205;-1.4806,-4.8269,.3767;-3.9326,-4.9652,-.1511;-5.6066,-2.9045,-.4339;-6.2179,-1.8524,-.5483;-6.0974,-4.0137,-.5547;.5789,1.9703,-.1602;.8524,2.4825,.7636;-.1135,2.7367,-1.0097;-.7674,3.333,-1.752;2.9652,.3936,-1.6113;1.3882,1.3982,-.6577;1.7883,1.1094,2.6371;-.9708,-.5232,-4.1398;-1.3873,-1.4404,-4.5783;-.3868,.0114,-4.9009;-.2035,-.7557,-2.8134;.8152,-.3409,-2.8244;-.1417,-1.8187,-2.5346;-2.7955,1.7052,4.0891;-2.3579,2.6115,4.5339;-3.4564,1.2236,4.8205;-1.738,.7632,3.4699;-1.9304,-.3017,3.6793;-.7125,.9894,3.7882;4.1326,1.1125,-2.0877;4.9405,.4373,-2.4175;3.8117,1.6799,-2.9767;4.696,2.1026,-1.0561;5.6003,2.5517,-1.5031;5.0345,1.5506,-.1652;3.7569,3.2056,-.618;3.5742,3.4793,.7435;3.0755,4.001,-1.5524;2.7329,4.5128,1.1663;4.0973,2.8719,1.4859;2.2299,5.0315,-1.137;3.2079,3.8191,-2.6219;2.0534,5.2911,.2265;2.6121,4.7113,2.2341;1.7093,5.6389,-1.881;1.3993,6.1035,.5514;2.9984,-.832,-1.2556;2.0199,-1.2693,-1.0044;4.109,-1.8025,-1.1387;3.8013,-3.1568,-1.3613;5.4121,-1.4668,-.7303;4.7729,-4.1459,-1.2203;2.7816,-3.4316,-1.6433;6.3809,-2.4585,-.5714;5.665,-.4349,-.4931;6.0678,-3.7976,-.8227;4.5212,-5.1913,-1.4121;7.3866,-2.1846,-.2452;6.8305,-4.57,-.7018;</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="101">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 R101</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">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 42 44 46 46 46 49 49 49 52 52 53 55 55 55 58 58 61 61 61 64 64 64 67 67 68 68 69 69 70 70 72 72 74 78 78 80 80 81 81 82 82 83 83 85 85 87</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">2 11 14 29 30 42 3 4 5 15 6 12 7 8 7 9 10 12 58 13 55 15 52 16 49 19 20 27 21 27 48 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 47 61 78 50 51 52 53 54 79 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 74 76 77 79 80 81 82 83 84 85 86 87 88 87 89 90</array>
<array dataType="xsd:double" dictRef="cc:distance" size="101">2.0199 2.0621 2.125 2.0738 2.0269 2.4391 1.3527 1.3564 1.394 1.4611 1.3976 1.4545 1.4013 1.0902 1.3988 1.0905 1.0909 1.3045 1.4684 1.3318 1.4571 1.299 1.4667 1.3273 1.4584 1.3698 1.4228 1.4326 1.3623 1.3924 1.7271 1.084 1.3775 1.3631 1.0897 1.4331 1.0894 1.09 1.3875 1.3818 1.4129 1.4012 1.414 1.3971 1.0883 1.397 1.3947 1.4777 1.395 1.0913 1.0886 1.2222 1.219 1.0911 1.3373 1.1089 1.155 2.099 1.4514 1.2766 1.0986 1.0982 1.5499 1.1 1.1008 2.3719 1.1004 1.0972 1.5457 1.1022 1.0974 1.1034 1.1024 1.5368 1.1042 1.1014 1.5134 1.4008 1.4036 1.3981 1.0925 1.3962 1.0929 1.3967 1.0928 1.3992 1.0924 1.0924 1.1008 1.4795 1.4066 1.4062 1.3936 1.0931 1.3954 1.0886 1.3986 1.0923 1.3979 1.0922 1.0923</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="101">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="179">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="179">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 1 43 43 44 47 47 61 16 16 16 50 50 51 14 14 14 49 49 53 52 13 13 13 56 56 57 11 11 11 55 55 59 46 46 46 62 62 63 61 61 61 65 65 66 64 64 68 67 67 70 67 67 72 68 68 74 69 69 74 70 70 72 46 46 79 53 78 78 81 80 80 83 80 80 85 81 81 87 82 82 87 83 83 85</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="179">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 42 42 42 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 53 55 55 55 55 55 55 58 58 58 58 58 58 61 61 61 61 61 61 64 64 64 64 64 64 67 67 67 68 68 68 69 69 69 70 70 70 72 72 72 74 74 74 78 78 78 79 80 80 80 81 81 81 82 82 82 83 83 83 85 85 85 87 87 87</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="179">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 58 58 11 13 13 55 15 52 52 14 16 16 49 20 27 27 27 48 48 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 47 44 47 47 61 78 78 50 51 52 51 52 52 49 53 54 53 54 54 79 56 57 58 57 58 58 55 59 60 59 60 60 62 63 64 63 64 64 65 66 67 66 67 67 68 69 69 70 71 71 72 73 73 74 75 75 74 76 76 72 77 77 79 80 80 78 81 82 82 83 84 84 85 86 86 87 88 88 87 89 89 85 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="179">77.4691 76.6249 90.2602 95.7535 154.0865 102.0803 94.2841 99.5776 103.1976 85.2363 83.6585 78.5444 95.3967 120.2073 118.9906 120.4093 121.5436 110.0015 128.4345 121.1183 109.9763 128.7911 118.2944 119.9449 121.7573 118.5058 119.804 121.682 120.1057 119.9408 119.9476 114.4929 137.2072 107.2985 119.0262 123.313 117.5333 106.4388 113.2413 138.8938 107.7045 119.6801 122.5243 117.794 106.8304 133.6121 105.8955 120.4155 120.8793 119.9893 118.6168 129.7218 106.5827 123.6911 119.3397 118.518 122.1342 121.0312 118.2456 120.5181 119.5428 120.9936 119.3826 117.6682 111.1547 131.0578 113.7648 128.9188 117.0819 144.7361 112.7548 102.2737 127.9381 115.4479 116.0254 120.3144 122.5361 117.1491 113.005 123.0999 123.8573 122.7642 118.4667 118.7675 118.9003 121.5154 119.581 118.1257 119.7946 122.078 117.4511 117.6154 124.933 110.4638 99.6537 102.3781 113.4907 116.0462 112.8599 121.0867 110.6399 123.0997 107.5861 107.6349 104.1972 109.3545 113.8299 113.7591 103.4308 109.388 109.4506 113.163 112.9191 108.3408 108.3675 107.5882 107.9179 104.1332 109.367 113.0693 114.3107 103.1194 108.3846 110.7254 113.1604 113.4207 107.8947 112.5759 106.5904 113.182 106.6816 109.0558 108.4468 106.8944 109.434 115.8759 106.2312 109.2044 108.7713 120.3133 121.4354 118.2313 121.12 119.3005 119.5794 120.9461 119.886 119.1673 120.0826 119.7535 120.1635 120.2132 119.7607 120.0254 119.4047 120.3741 120.2168 114.954 132.1637 112.8696 96.9387 117.0508 124.1956 118.5907 120.9794 119.1412 119.8784 120.447 120.3152 119.1858 119.8383 120.0525 120.1073 120.3192 119.6722 120.0081 119.8005 120.1195 120.0785</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="179">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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<scalar dataType="xsd:double" dictRef="g:lll">186.0136</scalar>
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<scalar dataType="xsd:double" dictRef="g:lll">181.8961</scalar>
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<scalar dataType="xsd:double" dictRef="g:lll">168.498</scalar>
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<scalar dataType="xsd:double" dictRef="g:lll">192.8949</scalar>
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<scalar dataType="xsd:double" dictRef="g:lll">181.9285</scalar>
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<array dataType="xsd:integer" dictRef="g:atom4" size="297">3 4 3 4 3 4 3 4 12 58 12 58 12 58 12 58 12 58 15 52 15 52 15 52 15 52 15 52 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 43 44 47 43 44 47 43 44 47 43 44 47 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 55 59 60 55 59 60 55 55 56 57 58 3 16 3 16 49 53 54 49 53 54 49 49 50 51 52 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 61 78 61 78 61 78 62 63 64 62 63 64 79 80 79 80 14 53 54 14 53 54 14 53 54 79 79 79 78 11 59 60 11 59 60 11 59 60 65 66 67 65 66 67 65 66 67 68 69 68 69 68 69 70 71 70 71 72 73 72 73 74 75 74 75 74 76 74 76 72 77 72 77 70 77 70 77 53 53 81 82 81 82 83 84 83 84 85 86 85 86 87 88 87 88 87 89 87 89 85 90 85 90 83 90 83 90</array>
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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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= 78.81 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">0.00051217 0.00000031</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000003</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="585">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 R101 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 A185 A186 A187 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 D294 D295 D296 D297</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="585">3.81719 3.89668 4.01585 3.91889 3.83025 4.60949 2.55618 2.56324 2.63435 2.76118 2.64117 2.74864 2.64811 2.06024 2.64337 2.06069 2.06157 2.46513 2.77491 2.51680 2.75352 2.45471 2.77163 2.50821 2.75602 2.58858 2.68864 2.70730 2.57445 2.63129 3.26373 2.04844 2.60318 2.57594 2.05931 2.70826 2.05871 2.05981 2.62207 2.61114 2.67004 2.64797 2.67212 2.64011 2.05651 2.63994 2.63569 2.79251 2.63621 2.06217 2.05709 2.30957 2.30360 2.06189 2.52717 2.09559 2.18275 3.96580 2.74279 2.41235 2.07610 2.07538 2.92886 2.07864 2.08017 4.48068 2.07940 2.07339 2.92087 2.08286 2.07370 2.08518 2.08325 2.90416 2.08670 2.08143 2.85984 2.64703 2.65244 2.64200 2.06460 2.63847 2.06526 2.63929 2.06517 2.64415 2.06440 2.06438 2.08029 2.79591 2.65814 2.65742 2.63358 2.06560 2.63692 2.05718 2.64297 2.06413 2.64172 2.06397 2.06406 1.35211 1.33732 1.57538 1.67126 2.68929 1.78156 1.64555 1.73814 1.80124 1.48765 1.46000 1.37086 1.66490 2.09805 2.07674 2.10154 2.12134 1.91988 2.24161 2.11391 1.91946 2.24781 2.06462 2.09344 2.12507 2.06832 2.09098 2.12374 2.09624 2.09337 2.09348 1.99830 2.39468 1.87271 2.07739 2.15223 2.05134 1.85770 1.97645 2.42411 1.87981 2.08882 2.13845 2.05589 1.86456 2.33199 1.84823 2.10162 2.10973 2.09423 2.07023 2.26408 1.86021 2.15882 2.08287 2.06853 2.13165 2.11237 2.06378 2.10344 2.08642 2.11173 2.08361 2.05372 1.94001 2.28737 1.98557 2.25010 2.04344 2.52606 1.96799 1.78502 2.23295 2.01495 2.02502 2.09988 2.13866 2.04464 1.97231 2.14850 2.16172 2.14264 2.06763 2.07288 2.07520 2.12083 2.08709 2.06168 2.09081 2.13067 2.04991 2.05277 2.18049 1.92799 1.73918 1.78663 1.98086 2.02537 1.96994 2.11362 1.93097 2.14854 1.87777 1.87856 1.81860 1.90857 1.98676 1.98542 1.80521 1.90922 1.91021 1.97508 1.97082 1.89090 1.89228 1.87776 1.88351 1.81747 1.90882 1.97342 1.99511 1.79977 1.89166 1.93253 1.97503 1.97955 1.88312 1.96482 1.86033 1.97540 1.86196 1.90339 1.89274 1.86566 1.91000 2.02237 1.85408 1.90600 1.89843 2.09989 2.11941 2.06353 2.11394 2.08219 2.08706 2.11091 2.09239 2.07988 2.09584 2.09009 2.09725 2.09811 2.09022 2.09484 2.08401 2.10092 2.09817 2.00632 2.30669 1.96995 1.69183 2.04295 2.16759 2.06981 2.11148 2.07941 2.09228 2.10220 2.09989 2.08019 2.09157 2.09532 2.09626 2.09996 2.08868 2.09454 2.09092 2.09648 2.09577 3.13366 3.24664 3.07456 3.17531 2.94089 3.36680 3.17519 3.11315 -3.05078 -0.03418 0.07981 3.09641 -1.40442 1.61218 1.51196 -1.75462 0.02939 2.93826 0.00489 2.91377 -2.91150 -0.00263 -1.52947 1.37940 1.66689 -1.70742 -0.06840 -3.11576 -0.04382 -3.09118 2.87156 -0.17580 1.52695 -1.52041 -1.76975 1.46607 -1.38827 1.87638 1.85373 -1.16481 -2.99365 0.27100 0.37499 -2.64354 -0.07861 2.90204 1.27322 -2.02931 -1.41471 1.56594 3.04423 -0.25830 1.78110 -0.30761 -2.33494 0.41586 -1.67285 2.58300 3.10419 1.01548 -1.01186 -1.38604 2.80843 0.78110 3.04133 -0.07385 0.02652 -3.08866 -3.04779 0.03159 -0.03144 3.04794 -0.00548 -3.13557 3.10443 -0.02566 0.00849 -3.14158 -3.10437 0.02875 0.01520 3.13887 -3.05135 0.07231 -0.00481 -3.07283 3.06844 0.00042 -0.01049 -3.13676 3.11938 -0.00689 0.00576 3.13203 -3.11755 0.00872 -0.02257 3.04969 -2.99931 0.07295 -3.09347 -0.99557 1.06673 -0.17350 1.92440 -2.29648 3.14098 0.07193 1.92477 -2.30047 -0.17390 0.05372 -3.07979 3.13032 -0.00319 3.03181 -1.14214 0.92708 -0.01890 2.09033 -2.12363 -3.10784 0.02543 2.08046 -2.14768 -0.03419 0.06658 -3.06179 -3.13271 0.02210 3.12778 0.00378 0.05054 -3.07346 2.99958 -0.08037 -0.19045 3.01279 -0.06443 -3.11556 2.93145 -0.11969 0.19598 -3.02188 -2.80186 0.26347 0.04347 -2.99718 -3.08590 0.15663 0.08522 -3.11391 -3.07463 0.00943 -0.08209 3.11610 2.96699 -0.11800 -2.92455 0.10094 0.28946 -2.96823 2.97970 -0.08929 -0.25005 2.96413 3.07575 -0.02818 0.03792 -3.06601 2.96371 -0.17370 -0.01615 3.12962 0.20200 -2.97759 -3.08070 0.02289 -0.00026 -3.13365 3.13737 0.00399 3.08749 -0.04245 -0.01235 3.14090 0.01146 -3.13838 -3.13836 -0.00502 0.01272 -3.13338 -3.12100 0.01609 -0.00523 -3.13837 3.12494 -0.00821 3.09400 -0.48056 -1.07586 1.63276 1.22984 -2.34473 2.98193 -1.26565 0.81349 0.32539 2.36101 -1.84304 0.53399 -2.63225 -3.04834 0.06860 0.03184 -2.03215 2.09488 -2.00853 2.21066 0.05451 2.07249 0.00850 -2.14765 1.39995 -2.88074 -0.68125 3.03986 0.20827 -1.83145 2.29916 -1.82473 2.41874 0.26616 2.25917 0.21945 -1.93313 3.09546 1.09460 -1.05903 0.89390 -1.10697 3.02259 -1.12736 -3.12823 1.00133 2.28687 -0.88358 -1.88921 1.22353 0.12720 -3.04324 3.11765 -0.02643 0.00399 -3.14008 -3.12150 0.01520 -0.00818 3.12852 0.00358 -3.13405 -3.13552 0.01003 0.00481 3.14119 -3.13192 0.00445 -0.00704 -3.13537 3.13057 0.00224 0.00290 3.13126 -3.13346 -0.00510 0.75830 -2.36346 -2.61092 0.61299 0.50641 -2.55286 -3.09666 0.03865 -0.03260 3.10271 3.07542 -0.02002 0.01732 -3.07811 0.02527 -3.12492 -3.10999 0.02300 0.00509 -3.13219 3.10104 -0.03624 -0.00223 3.13177 -3.13522 -0.00122 -0.01283 3.13635 3.12444 -0.00957</array>
</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.002463 0.000512</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.069148e-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">8728.0080394331</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">0.0694007 0.0451580 0.0374247</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">-2896.09033111</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= 1.19D+03 1.26D+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= 6.99D+02 4.94D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.23D+01 5.55D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 9.18D-02 2.96D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 2.87D-04 1.47D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">251 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 4.44D-07 3.74D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">73 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 5.19D-10 1.35D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.54D-13 1.00D-09 XBig12= 5.52D-13 4.32D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.54D-13 1.00D-09 XBig12= 6.00D-16 1.53D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.97D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1678 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      566.70 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">PT134672.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-27T23:23:41.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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 Cl C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="90">0.033640 -0.236748 0.119352 0.103424 0.007387 0.009889 0.078921 0.022896 0.023476 0.028652 -0.302469 0.231729 -0.288578 -0.306680 0.220794 -0.281395 0.122027 0.100475 0.005604 0.057748 0.024654 0.022054 0.052060 0.005984 0.012236 0.014801 -0.190995 -0.141140 0.137507 0.059293 -0.146913 0.180646 0.221008 -0.001841 -0.057803 -0.046743 -0.023082 0.012606 0.228538 -0.242833 -0.228855 -0.096019 0.098428 0.100601 -0.034224 -0.210835 0.137769 -0.027308 0.214171 0.056162 0.052962 0.094236 0.059007 0.056693 0.201269 0.049210 0.057102 0.123491 0.066129 0.038464 0.119423 0.014143 0.016181 0.089621 0.037293 -0.002318 -0.005459 -0.024711 -0.028323 0.017355 -0.031977 0.020608 -0.020941 0.004110 -0.011947 -0.001587 -0.003604 0.018628 0.029624 0.053331 -0.007912 -0.001957 0.018723 -0.020003 0.019062 -0.020634 0.028526 0.002260 0.003108 0.010744</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 49 52 55 58 61 64 67 68 69 70 72 74 78 80 81 82 83 85 87</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 Cl C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="55">0.033640 -0.236748 0.119352 0.103424 0.030283 0.033365 0.107573 -0.302469 0.231729 -0.288578 -0.306680 0.220794 -0.281395 0.122027 0.100475 0.027658 0.063732 0.036890 0.066861 -0.190995 -0.141140 0.137507 0.059293 -0.148755 0.180646 0.221008 -0.080885 -0.034137 0.228538 -0.242833 -0.228855 0.140179 0.100601 -0.034224 -0.210835 -0.027308 0.323295 0.209936 0.307581 0.228084 0.149747 0.124596 -0.005459 -0.056688 -0.049264 0.005408 0.019021 0.000506 0.048252 0.053331 -0.027915 -0.022591 0.020983 0.022169 0.039270</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">680.706 -87.791 590.124 57.666 1.268 429.265</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1152.890 -192.367 1059.811 165.607 -13.416 769.409</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">-1.6982 -1.3840 0.0008 0.0011 0.0014 0.4678 9.0104 15.7183 25.8870</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
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