<?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">26-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">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30)</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="-0.92018" y3="0.15884" z3="0.32532"/>
<atom elementType="N" id="a2" x3="-2.01774" y3="1.68897" z3="-0.40228"/>
<atom elementType="C" id="a3" x3="-2.19711" y3="1.8191" z3="-1.73398"/>
<atom elementType="C" id="a4" x3="-2.61166" y3="2.54251" z3="0.4647"/>
<atom elementType="C" id="a5" x3="-2.97883" y3="2.84644" z3="-2.26327"/>
<atom elementType="C" id="a6" x3="-3.41022" y3="3.59403" z3="0.00685"/>
<atom elementType="C" id="a7" x3="-3.5869" y3="3.74157" z3="-1.3738"/>
<atom elementType="H" id="a8" x3="-3.10966" y3="2.93071" z3="-3.34219"/>
<atom elementType="H" id="a9" x3="-3.88462" y3="4.26796" z3="0.72079"/>
<atom elementType="H" id="a10" x3="-4.2087" y3="4.5515" z3="-1.75826"/>
<atom elementType="N" id="a11" x3="-1.5716" y3="1.09567" z3="2.04234"/>
<atom elementType="C" id="a12" x3="-2.31828" y3="2.14176" z3="1.83575"/>
<atom elementType="O" id="a13" x3="-2.81231" y3="2.7665" z3="2.9030"/>
<atom elementType="N" id="a14" x3="-0.83469" y3="-0.1425" z3="-1.76096"/>
<atom elementType="C" id="a15" x3="-1.51866" y3="0.7338" z3="-2.43652"/>
<atom elementType="O" id="a16" x3="-1.63646" y3="0.54947" z3="-3.74667"/>
<atom elementType="C" id="a17" x3="0.97789" y3="-3.62207" z3="1.55665"/>
<atom elementType="C" id="a18" x3="2.16758" y3="-1.62477" z3="2.21412"/>
<atom elementType="C" id="a19" x3="-0.26289" y3="-3.91647" z3="1.05771"/>
<atom elementType="C" id="a20" x3="2.09459" y3="-4.41768" z3="1.93592"/>
<atom elementType="C" id="a21" x3="3.23906" y3="-2.38721" z3="2.57045"/>
<atom elementType="H" id="a22" x3="-0.72567" y3="-4.87977" z3="0.87583"/>
<atom elementType="C" id="a23" x3="3.22691" y3="-3.80813" z3="2.39069"/>
<atom elementType="H" id="a24" x3="2.0135" y3="-5.50178" z3="1.84795"/>
<atom elementType="H" id="a25" x3="4.07733" y3="-1.89786" z3="3.06486"/>
<atom elementType="H" id="a26" x3="4.10477" y3="-4.38979" z3="2.67425"/>
<atom elementType="N" id="a27" x3="1.05636" y3="-2.1920" z3="1.59444"/>
<atom elementType="N" id="a28" x3="-0.8747" y3="-2.71383" z3="0.78712"/>
<atom elementType="C" id="a29" x3="-0.07928" y3="-1.60807" z3="1.03885"/>
<atom elementType="C" id="a30" x3="-2.50506" y3="-1.10646" z3="0.24145"/>
<atom elementType="C" id="a31" x3="-3.82848" y3="-0.79431" z3="-0.09837"/>
<atom elementType="C" id="a32" x3="-2.20796" y3="-2.47943" z3="0.38136"/>
<atom elementType="C" id="a33" x3="-4.76444" y3="-1.81297" z3="-0.29276"/>
<atom elementType="H" id="a34" x3="-4.17016" y3="0.23144" z3="-0.2279"/>
<atom elementType="C" id="a35" x3="-3.13742" y3="-3.50382" z3="0.1811"/>
<atom elementType="C" id="a36" x3="-4.44529" y3="-3.16546" z3="-0.16595"/>
<atom elementType="H" id="a37" x3="-2.86697" y3="-4.55445" z3="0.29924"/>
<atom elementType="H" id="a38" x3="-5.21279" y3="-3.91949" z3="-0.33118"/>
<atom elementType="N" id="a39" x3="-6.1475" y3="-1.44168" z3="-0.65798"/>
<atom elementType="O" id="a40" x3="-6.39896" y3="-0.25175" z3="-0.77584"/>
<atom elementType="O" id="a41" x3="-6.95024" y3="-2.34447" z3="-0.82282"/>
<atom elementType="C" id="a42" x3="0.84812" y3="1.86195" z3="0.27011"/>
<atom elementType="H" id="a43" x3="0.27413" y3="2.69584" z3="0.68716"/>
<atom elementType="C" id="a44" x3="1.10293" y3="2.03036" z3="-1.0731"/>
<atom elementType="O" id="a45" x3="0.77569" y3="2.5359" z3="-2.08805"/>
<atom elementType="N" id="a46" x3="2.58512" y3="0.80822" z3="-1.47904"/>
<atom elementType="H" id="a47" x3="1.6811" y3="1.52438" z3="0.87063"/>
<atom elementType="Cl" id="a48" x3="2.09912" y3="0.03626" z3="2.67443"/>
<atom elementType="C" id="a49" x3="-0.81863" y3="-0.60788" z3="-4.07496"/>
<atom elementType="H" id="a50" x3="-1.41447" y3="-1.27478" z3="-4.71046"/>
<atom elementType="H" id="a51" x3="0.05577" y3="-0.24693" z3="-4.63649"/>
<atom elementType="C" id="a52" x3="-0.44486" y3="-1.20181" z3="-2.6980"/>
<atom elementType="H" id="a53" x3="0.6256" y3="-1.43043" z3="-2.61724"/>
<atom elementType="H" id="a54" x3="-1.00895" y3="-2.11692" z3="-2.45189"/>
<atom elementType="C" id="a55" x3="-2.2775" y3="2.07871" z3="4.07199"/>
<atom elementType="H" id="a56" x3="-1.61474" y3="2.7820" z3="4.59684"/>
<atom elementType="H" id="a57" x3="-3.12137" y3="1.81922" z3="4.72407"/>
<atom elementType="C" id="a58" x3="-1.53047" y3="0.85442" z3="3.48735"/>
<atom elementType="H" id="a59" x3="-2.03117" y3="-0.10313" z3="3.70211"/>
<atom elementType="H" id="a60" x3="-0.48898" y3="0.77448" z3="3.82827"/>
<atom elementType="C" id="a61" x3="3.54626" y3="1.41364" z3="-2.37685"/>
<atom elementType="H" id="a62" x3="3.96892" y3="0.66791" z3="-3.06903"/>
<atom elementType="H" id="a63" x3="2.97047" y3="2.1371" z3="-2.97593"/>
<atom elementType="C" id="a64" x3="4.67079" y3="2.15665" z3="-1.62209"/>
<atom elementType="H" id="a65" x3="5.20054" y3="2.7826" z3="-2.35757"/>
<atom elementType="H" id="a66" x3="5.40378" y3="1.43098" z3="-1.23861"/>
<atom elementType="C" id="a67" x3="4.16461" y3="2.99332" z3="-0.47043"/>
<atom elementType="C" id="a68" x3="4.31494" y3="2.54485" z3="0.84868"/>
<atom elementType="C" id="a69" x3="3.48378" y3="4.19793" z3="-0.69838"/>
<atom elementType="C" id="a70" x3="3.79516" y3="3.27819" z3="1.9180"/>
<atom elementType="H" id="a71" x3="4.84127" y3="1.60613" z3="1.04136"/>
<atom elementType="C" id="a72" x3="2.95935" y3="4.93178" z3="0.36705"/>
<atom elementType="H" id="a73" x3="3.35502" y3="4.56277" z3="-1.72082"/>
<atom elementType="C" id="a74" x3="3.11157" y3="4.47269" z3="1.67907"/>
<atom elementType="H" id="a75" x3="3.92746" y3="2.91556" z3="2.94022"/>
<atom elementType="H" id="a76" x3="2.43374" y3="5.8695" z3="0.17275"/>
<atom elementType="H" id="a77" x3="2.70814" y3="5.05182" z3="2.51291"/>
<atom elementType="C" id="a78" x3="2.53342" y3="-0.4020" z3="-1.06874"/>
<atom elementType="H" id="a79" x3="1.64786" y3="-0.62484" z3="-0.45877"/>
<atom elementType="C" id="a80" x3="3.41321" y3="-1.54874" z3="-1.3266"/>
<atom elementType="C" id="a81" x3="2.82058" y3="-2.82234" z3="-1.20461"/>
<atom elementType="C" id="a82" x3="4.78115" y3="-1.46724" z3="-1.65297"/>
<atom elementType="C" id="a83" x3="3.56077" y3="-3.9794" z3="-1.43229"/>
<atom elementType="H" id="a84" x3="1.76634" y3="-2.90001" z3="-0.93574"/>
<atom elementType="C" id="a85" x3="5.52313" y3="-2.62816" z3="-1.86473"/>
<atom elementType="H" id="a86" x3="5.28051" y3="-0.50244" z3="-1.7057"/>
<atom elementType="C" id="a87" x3="4.91561" y3="-3.88433" z3="-1.76329"/>
<atom elementType="H" id="a88" x3="3.0835" y3="-4.95698" z3="-1.34081"/>
<atom elementType="H" id="a89" x3="6.5854" y3="-2.55328" z3="-2.10598"/>
<atom elementType="H" id="a90" x3="5.50279" y3="-4.7894" z3="-1.93351"/>
</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:-.9202,.1588,.3253;-2.0177,1.689,-.4023;-2.1971,1.8191,-1.734;-2.6117,2.5425,.4647;-2.9788,2.8464,-2.2633;-3.4102,3.594,.0069;-3.5869,3.7416,-1.3738;-3.1097,2.9307,-3.3422;-3.8846,4.268,.7208;-4.2087,4.5515,-1.7583;-1.5716,1.0957,2.0423;-2.3183,2.1418,1.8357;-2.8123,2.7665,2.903;-.8347,-.1425,-1.761;-1.5187,.7338,-2.4365;-1.6365,.5495,-3.7467;.9779,-3.6221,1.5567;2.1676,-1.6248,2.2141;-.2629,-3.9165,1.0577;2.0946,-4.4177,1.9359;3.2391,-2.3872,2.5705;-.7257,-4.8798,.8758;3.2269,-3.8081,2.3907;2.0135,-5.5018,1.8479;4.0773,-1.8979,3.0649;4.1048,-4.3898,2.6742;1.0564,-2.192,1.5944;-.8747,-2.7138,.7871;-.0793,-1.6081,1.0389;-2.5051,-1.1065,.2414;-3.8285,-.7943,-.0984;-2.208,-2.4794,.3814;-4.7644,-1.813,-.2928;-4.1702,.2314,-.2279;-3.1374,-3.5038,.1811;-4.4453,-3.1655,-.1659;-2.867,-4.5545,.2992;-5.2128,-3.9195,-.3312;-6.1475,-1.4417,-.658;-6.399,-.2517,-.7758;-6.9502,-2.3445,-.8228;.8481,1.8619,.2701;.2741,2.6958,.6872;1.1029,2.0304,-1.0731;.7757,2.5359,-2.088;2.5851,.8082,-1.479;1.6811,1.5244,.8706;2.0991,.0363,2.6744;-.8186,-.6079,-4.075;-1.4145,-1.2748,-4.7105;.0558,-.2469,-4.6365;-.4449,-1.2018,-2.698;.6256,-1.4304,-2.6172;-1.009,-2.1169,-2.4519;-2.2775,2.0787,4.072;-1.6147,2.782,4.5968;-3.1214,1.8192,4.7241;-1.5305,.8544,3.4874;-2.0312,-.1031,3.7021;-.489,.7745,3.8283;3.5463,1.4136,-2.3769;3.9689,.6679,-3.069;2.9705,2.1371,-2.9759;4.6708,2.1566,-1.6221;5.2005,2.7826,-2.3576;5.4038,1.431,-1.2386;4.1646,2.9933,-.4704;4.3149,2.5448,.8487;3.4838,4.1979,-.6984;3.7952,3.2782,1.918;4.8413,1.6061,1.0414;2.9594,4.9318,.367;3.355,4.5628,-1.7208;3.1116,4.4727,1.6791;3.9275,2.9156,2.9402;2.4337,5.8695,.1727;2.7081,5.0518,2.5129;2.5334,-.402,-1.0687;1.6479,-.6248,-.4588;3.4132,-1.5487,-1.3266;2.8206,-2.8223,-1.2046;4.7812,-1.4672,-1.653;3.5608,-3.9794,-1.4323;1.7663,-2.9,-.9357;5.5231,-2.6282,-1.8647;5.2805,-.5024,-1.7057;4.9156,-3.8843,-1.7633;3.0835,-4.957,-1.3408;6.5854,-2.5533,-2.106;5.5028,-4.7894,-1.9335;</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_r.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=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=30/1,3</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=2,74=-5,124=41,140=1/1,2,3</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">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</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">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(3)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,44=-1/16</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=2,74=-5,124=41,140=1/1,2,3</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">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8)</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">7/9=1,25=1,44=-1/16</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 N46        and C44        Dist= 3.71D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms Ru1        and C42        Dist= 4.64D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms C29        and H79        Dist= 4.70D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms Cl48       and H47        Dist= 4.49D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H53        and H79        Dist= 4.76D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H53        and H84        Dist= 4.74D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">B      44      46 B</scalar>
<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="104">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 R102 R103 R104</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="104">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 29 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 47 49 49 49 52 52 53 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="104">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 79 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 48 50 51 52 53 54 79 84 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="104">2.0187 2.0616 2.1097 2.0828 2.0297 2.4557 1.35 1.3539 1.3952 1.46 1.3975 1.4582 1.4008 1.0901 1.3997 1.0904 1.0911 1.3017 1.4656 1.3317 1.458 1.3008 1.467 1.3283 1.4547 1.3694 1.4226 1.4327 1.3625 1.393 1.725 1.0841 1.3762 1.364 1.0907 1.4323 1.0893 1.0906 1.3926 1.3852 1.4132 2.4885 1.4016 1.4117 1.3969 1.0889 1.3976 1.3954 1.4779 1.3948 1.0913 1.0885 1.2219 1.2193 1.0949 1.3775 1.0809 1.1802 1.9635 1.4479 1.2789 2.3755 1.0971 1.1001 1.5455 1.0976 1.1028 2.5205 2.5077 1.0997 1.0976 1.5488 1.1017 1.0988 1.1018 1.1017 1.5448 1.1015 1.1004 1.5108 1.4014 1.4023 1.3969 1.0933 1.396 1.0932 1.3969 1.0927 1.3983 1.0924 1.0924 1.0982 1.4682 1.41 1.4087 1.3923 1.0908 1.394 1.0876 1.3979 1.0917 1.3991 1.0919 1.0922</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="104">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="191">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 A188 A189 A190 A191</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="191">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 1 27 27 28 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 42 42 45 44 44 61 42 18 16 16 16 50 50 51 14 14 14 49 49 53 52 52 79 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 29 53 78 78 81 80 80 83 80 80 85 81 81 87 53 82 82 87 83 83 85</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="191">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 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 44 44 44 46 46 46 47 48 49 49 49 49 49 49 52 52 52 52 52 52 53 53 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 79 80 80 80 81 81 81 82 82 82 83 83 83 84 85 85 85 87 87 87</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="191">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 79 28 79 79 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 45 46 46 61 78 78 48 47 50 51 52 51 52 52 49 53 54 53 54 54 79 84 84 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 53 78 81 82 82 83 84 84 85 86 86 87 88 88 81 87 89 89 85 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="191">77.5233 76.9309 91.8958 81.8204 154.3355 103.1642 94.0696 86.0489 101.6097 84.3609 92.7313 78.4965 107.7774 120.0551 119.0493 120.8392 121.3072 109.9533 128.6934 121.0139 109.9114 129.0337 118.2206 119.9757 121.8015 118.3332 119.9438 121.7203 120.2772 119.8682 119.852 114.4716 137.5187 107.7498 119.0432 123.3632 117.5555 106.5701 113.3312 138.208 107.124 119.6827 122.4491 117.7353 106.4482 133.4839 105.8925 120.5439 121.0507 120.0179 118.6291 129.7162 106.6536 123.6262 119.379 118.4257 122.1949 121.0418 118.1966 120.6067 119.4864 121.1013 119.3185 117.5072 111.3063 131.0892 113.9909 128.3759 117.4852 145.2473 112.5258 74.8625 101.8907 80.7811 127.1989 127.4796 115.9671 116.0629 120.264 122.3394 117.3954 112.8496 123.1599 123.9645 122.7439 118.5687 118.6858 118.779 121.689 119.5292 118.1771 119.7576 122.064 117.4569 117.6157 124.927 98.1726 103.8813 109.0155 112.0418 115.482 115.9351 147.1068 105.3754 107.3454 111.6564 119.4818 128.4217 138.859 114.0529 107.9999 107.5186 103.9249 109.6003 114.446 112.871 103.1401 111.2583 108.7064 112.4251 113.205 108.035 113.0785 127.9569 55.1505 107.5805 107.8104 104.3106 109.3302 113.2666 114.0931 103.2099 108.8153 110.1505 113.2197 113.4265 107.8834 111.1738 105.3563 112.4198 107.6577 110.6867 109.2863 107.2888 109.7538 113.2605 106.6825 110.8176 108.8277 120.2897 120.9611 118.685 120.8396 119.4923 119.6673 120.657 119.7283 119.6129 120.0049 119.7915 120.2034 120.1741 119.7532 120.072 119.6377 120.2309 120.1273 113.7547 131.1882 114.9793 96.1771 85.1956 116.0041 125.2687 118.7145 120.8666 119.4641 119.6676 120.2585 120.5566 119.144 119.8315 119.8706 120.2944 103.4533 120.3724 119.6235 120.0034 119.9393 120.1053 119.9528</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="191">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="6">A192 A193 A194 A195 A196 A197</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">2 30 29 2 30 29</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 79 1 1 79</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">29 42 78 29 42 78</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">11 2 53 11 2 53</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">180.6875</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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">
<scalar dataType="xsd:double" dictRef="g:lll">173.7162</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">181.3726</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">170.1682</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">181.4866</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">193.045</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="328">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 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="328">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 11 14 14 14 30 30 30 42 42 42 2 2 11 11 14 14 29 29 2 2 2 11 11 11 14 14 14 29 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 58 58 1 1 1 12 12 12 4 11 12 12 12 1 1 52 52 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 48 48 21 21 48 48 21 27 17 17 22 22 17 17 24 24 18 18 25 25 17 17 17 18 18 18 19 19 19 32 32 32 19 19 29 29 1 27 28 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 47 47 1 43 44 42 42 45 45 44 44 44 78 78 78 44 44 61 61 42 16 16 16 50 50 50 51 51 51 14 14 49 49 54 54 52 52 84 84 52 79 13 13 13 56 56 56 57 57 57 46 46 46 62 62 62 63 63 63 61 61 65 65 66 66 64 64 69 69 64 64 68 68 67 67 71 71 67 67 73 73 68 68 75 75 69 69 76 76 46 80 46 46 79 79 78 78 82 82 78 78 81 81 80 80 84 84 80 83 80 80 86 86 81 81 88 88 82 82 89 89</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="328">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 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 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 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 42 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 47 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 61 61 61 61 61 61 61 61 61 64 64 64 64 64 64 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 78 78 78 78 78 78 80 80 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="328">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 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 48 48 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 79 79 79 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 44 44 47 47 47 46 46 46 46 61 61 61 61 61 61 78 78 78 78 48 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 79 79 79 79 84 84 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 84 84 85 85 85 85 87 87 87 87 87 87 87 87</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="328">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 79 27 28 79 27 28 79 27 28 79 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 47 47 29 32 29 32 21 26 21 26 20 26 20 26 1 28 79 1 28 79 1 27 79 1 27 79 30 35 30 35 53 53 53 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 45 46 48 48 48 61 78 61 78 62 63 64 62 63 64 79 80 79 80 18 14 53 54 14 53 54 14 53 54 79 84 79 84 79 84 29 78 29 78 81 81 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 53 53 87 89 87 89 85 90 85 90 83 90 83 90</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="328">-177.0465 0.2449 0.468 177.7594 -83.2966 93.9948 95.2169 -87.4918 -0.0359 173.1687 -5.6333 167.5713 -170.2041 3.0005 -91.0802 82.1244 82.4493 -104.3461 -1.5871 -166.1011 4.0235 -160.4905 168.6882 4.1742 91.6833 -72.8307 -82.5369 112.9491 -82.632 105.834 -129.7048 104.1235 -67.4105 57.0507 -174.1664 14.2996 138.7608 7.4069 -164.1271 -39.6659 -5.3342 166.2554 72.2883 -116.1221 -82.0007 89.5889 174.9104 -13.5 43.9994 -71.2165 164.6114 -33.9454 -149.1612 86.6667 120.3743 5.1585 -119.0136 -136.5127 108.2714 -15.9007 178.3352 0.6013 1.093 -176.6409 -178.2486 -0.3769 -0.9791 176.8926 -0.4785 -179.9544 176.7921 -2.6839 -2.109 173.6022 -179.6282 -3.917 0.2595 179.671 -177.1641 2.2474 0.3459 -177.3517 177.9977 0.3 -0.2342 -179.6449 179.2316 -0.179 0.3387 179.7495 -179.0618 0.349 -0.161 177.6701 -175.3479 2.4832 -179.7672 -59.2488 58.8242 -6.26 114.2584 -127.6685 -179.4245 2.8458 114.0801 -128.1126 -6.4811 2.5234 -173.3879 171.7927 -4.1186 175.4179 -63.8413 55.0051 10.283 131.0238 -110.1298 179.6115 -4.5981 132.5115 -109.2959 10.5826 3.8652 -175.4132 -179.4908 1.2308 178.968 -0.8181 2.7163 -177.0698 172.5986 -4.213 -10.2282 172.9601 -3.6627 -179.1655 169.9366 -5.5661 10.6322 -173.3101 -163.0541 13.0036 127.7101 -58.5365 2.1569 -173.2587 -177.1765 7.4079 4.5081 -179.038 -175.7141 0.7397 -4.2368 179.2456 171.1578 -5.3598 -166.8097 5.2019 -121.0794 16.9431 -171.0452 62.6735 170.5362 -4.5439 82.8357 -13.514 171.4058 -101.2146 177.7942 -0.418 2.5157 -175.6965 -80.5311 124.4837 26.5013 170.9106 -8.6801 -0.6722 179.7372 10.299 -171.5055 -177.1248 1.0707 -0.1167 -179.6397 179.4938 -0.0292 177.3716 -2.0062 -0.642 179.9803 0.573 -179.8274 -179.9046 -0.305 0.2475 -179.9652 -179.2952 0.4921 -0.2 -179.7898 179.1915 -0.3984 80.7557 -93.2417 -24.1977 161.8049 -159.6801 26.3225 -23.553 85.765 -140.2826 -139.4287 47.5532 43.9822 -129.0358 -144.7176 -28.3768 90.5588 27.5201 143.8608 -97.2035 -3.2025 173.3728 -174.9114 1.6639 78.0989 -12.5136 -132.4554 104.7709 -130.0578 110.0004 -12.7733 103.6653 -16.2765 -139.0503 18.6958 81.6062 133.8109 -163.2786 -100.5521 -37.6416 49.6236 -143.4214 -71.5744 95.3806 -178.5074 -84.9165 7.6279 -109.8357 126.794 -109.0514 133.485 10.1147 125.006 7.5424 -115.8279 -166.298 78.1567 -43.687 68.7109 -46.8344 -168.6781 -49.6904 -165.2357 72.9206 103.4782 -73.5693 -135.8906 47.0619 -18.8822 164.0703 -176.935 2.7323 0.1791 179.8463 176.7219 -2.7895 -0.372 -179.8835 0.2098 -179.6372 -179.4569 0.6961 0.177 179.8519 179.689 -0.6362 -0.4077 -179.678 179.4387 0.1683 0.2164 179.4875 -179.4574 -0.1863 94.8961 -82.2613 -154.5534 26.7686 21.9886 -156.6894 179.7274 0.1997 -1.5033 178.969 179.378 1.7255 0.7327 -176.9198 1.1446 -179.5274 -179.3286 -0.0007 52.9165 -126.6169 0.3857 -179.3037 178.0712 -1.6182 -0.0009 179.4179 -179.3259 0.0929 -0.7622 179.8181 178.926 -0.4937</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="328">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</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">8823.4735230945</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">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 90 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>
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<array dataType="xsd:double" dictRef="cc:newval" size="629">3.81956 3.89602 4.00870 3.92399 3.82671 4.65664 2.55570 2.56263 2.63542 2.76113 2.64109 2.75247 2.64845 2.06025 2.64432 2.06066 2.06169 2.46313 2.77343 2.51548 2.75551 2.45562 2.77370 2.50737 2.75456 2.58850 2.68893 2.70581 2.57327 2.63231 3.26308 2.04850 2.60303 2.57581 2.05963 2.70700 2.05855 2.05967 2.62196 2.61122 2.66994 4.87729 2.64668 2.67114 2.64069 2.05683 2.63968 2.63538 2.79216 2.63663 2.06211 2.05712 2.30977 2.30349 2.06358 2.53176 2.06607 2.17805 6.36555 2.74024 2.41102 5.06283 2.07750 2.07390 2.92532 2.07856 2.07873 4.33134 6.49919 2.07894 2.07353 2.92325 2.08241 2.07497 2.08646 2.08366 2.90538 2.08604 2.08175 2.85922 2.64715 2.65281 2.64203 2.06486 2.63839 2.06515 2.63878 2.06534 2.64419 2.06466 2.06460 2.07927 2.79964 2.65720 2.65668 2.63439 2.06567 2.63724 2.05834 2.64186 2.06419 2.64207 2.06404 2.06407 1.35251 1.33891 1.58435 1.58621 2.69088 1.78706 1.64162 1.60157 1.79273 1.48478 1.56847 1.37146 1.74137 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1.85976 1.96021 1.86505 1.90540 1.89255 1.87207 1.90994 2.01031 1.85447 1.91295 1.89785 2.10251 2.11651 2.06408 2.11352 2.08238 2.08729 2.11027 2.09185 2.08106 2.09599 2.08995 2.09723 2.09835 2.08898 2.09583 2.08415 2.10071 2.09826 2.00459 2.30657 1.97163 1.92019 1.71448 2.04345 2.16787 2.07002 2.11129 2.07983 2.09207 2.10209 2.09767 2.08275 2.09169 2.09492 2.09653 2.00092 2.09988 2.08878 2.09452 2.09073 2.09678 2.09564 3.13957 3.17056 3.63466 2.95099 3.23924 2.80894 -3.04136 -0.02798 0.07817 3.09155 -1.40102 1.61236 1.64293 -1.62688 0.02015 2.96792 -0.02916 2.91860 -2.93084 0.01693 -1.54883 1.39894 1.59992 -1.73550 -0.07142 3.13603 -0.02195 -3.09769 2.87941 -0.19632 1.53373 -1.54201 -1.65861 1.54884 -1.41132 1.86526 -2.55674 1.83658 -1.17002 0.69117 -3.01166 0.26493 2.12611 0.22933 -2.77726 -0.91608 -0.08768 2.90451 1.26523 -2.02576 -1.42449 1.56771 3.04263 -0.24836 1.32319 -0.76405 -2.76890 -0.02967 -2.11691 2.16142 2.66203 0.57479 -1.43006 -1.82551 2.37044 0.36559 3.04467 -0.06840 0.03335 -3.07972 -3.04959 0.02924 -0.03681 3.04202 -0.00852 -3.13689 3.09881 -0.02957 0.00034 3.13301 -3.11014 0.02253 0.01539 3.13826 -3.05046 0.07241 -0.01095 -3.08530 3.06165 -0.01270 -0.01259 -3.13594 3.11553 -0.00782 0.00923 3.13258 -3.11328 0.01007 -0.01124 3.06698 -3.01540 0.06282 -3.10758 -1.00805 1.05276 -0.15075 1.94878 -2.27360 3.13881 0.06352 1.94932 -2.27719 -0.15187 0.06086 -3.07220 -3.12569 0.02443 2.98110 -1.20362 0.87017 -0.09708 2.00138 -2.20801 -3.06662 0.06620 1.98756 -2.23719 -0.11955 0.06807 -3.05583 -3.13349 0.02579 3.13287 0.00466 0.05814 -3.07008 3.00260 -0.08347 -0.18929 3.00783 -0.05403 -3.12160 2.96357 -0.10400 0.18601 -3.02423 -2.83341 0.23954 2.10047 -1.16229 0.04016 -3.00785 -3.08509 0.15008 0.07772 -3.11523 -3.07776 0.01247 -0.08338 3.10871 2.98248 -0.10862 -2.91214 0.10203 -1.66560 0.29463 -2.97439 1.54117 2.97423 -0.08792 1.23786 -0.24923 2.97181 -1.98560 3.09127 -0.01391 0.04593 -3.05925 -0.61920 3.10120 1.37546 2.97678 -0.15915 -0.01475 3.13251 0.18957 -2.98871 -3.08348 0.02143 -0.00068 -3.13424 3.13554 0.00199 3.08938 -0.04046 -0.01188 3.14146 0.01082 -3.13869 -3.13883 -0.00516 0.01120 -3.13452 -3.12268 0.01479 -0.00462 -3.13810 3.12546 -0.00802 -0.17207 -1.75305 -2.11805 2.58415 1.77657 0.19559 -1.31002 0.72543 3.08858 -2.05030 0.99194 1.18247 -2.05848 -2.92628 -0.88104 1.18883 0.31961 2.36485 -1.84847 0.17524 -2.99937 -3.07130 0.03727 2.30199 0.12983 -1.92272 2.20385 -1.90486 2.32577 0.16916 2.17387 0.12132 -2.03530 1.22220 1.99676 -3.06662 -2.29206 -0.86703 -0.09248 -0.45418 3.02006 -1.89940 1.57485 -2.90404 -1.01848 0.18123 -1.86105 2.26892 -1.85276 2.38814 0.23493 2.23092 0.18864 -1.96458 -3.09577 1.18272 -0.96125 0.98058 -1.02411 3.11511 -1.04532 -3.05001 1.08921 2.22485 -0.93095 -1.94590 1.18148 0.07444 -3.08136 3.12751 -0.01537 -0.00030 3.14001 -3.13177 0.00657 -0.00408 3.13425 0.00456 -3.13122 -3.13574 0.01166 0.00422 3.13768 -3.13414 -0.00068 -0.00443 -3.13294 3.13133 0.00282 0.00010 3.12863 -3.13333 -0.00480 0.96754 -2.14747 -2.54955 0.65833 0.55951 -2.51580 -3.11921 0.02122 -0.04005 3.10038 3.09640 -0.00557 0.02204 -3.07994 0.02923 -3.12196 -3.11119 0.02080 0.35713 -2.78561 0.00655 -3.13408 3.10886 -0.03176 0.00011 3.13288 -3.13187 0.00090 -0.01787 3.13254 3.12276 -0.01002</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 0.000001 0.000912 0.000123</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">-1.663954e-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="104">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 R102 R103 R104</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="104">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 29 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 47 49 49 49 52 52 53 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="104">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 79 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 48 50 51 52 53 54 79 84 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="104">2.0212 2.0617 2.1213 2.0765 2.025 2.4641 1.3524 1.3561 1.3946 1.4611 1.3976 1.4565 1.4015 1.0902 1.3993 1.0905 1.091 1.3034 1.4676 1.3311 1.4582 1.2995 1.4678 1.3268 1.4576 1.3698 1.4229 1.4319 1.3617 1.393 1.7268 1.084 1.3775 1.3631 1.0899 1.4325 1.0893 1.0899 1.3875 1.3818 1.4129 2.5809 1.4006 1.4135 1.3974 1.0884 1.3969 1.3946 1.4775 1.3952 1.0912 1.0886 1.2223 1.219 1.092 1.3398 1.0933 1.1526 3.3687 1.4501 1.2758 2.6792 1.0994 1.0975 1.548 1.0999 1.1 2.2918 3.4386 1.1001 1.0973 1.5469 1.102 1.098 1.1041 1.1026 1.5375 1.1039 1.1016 1.513 1.4008 1.4038 1.3981 1.0927 1.3962 1.0928 1.3964 1.0929 1.3992 1.0926 1.0925 1.1003 1.4815 1.4061 1.4059 1.3941 1.0931 1.3956 1.0892 1.398 1.0923 1.3981 1.0922 1.0923</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="191">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 A188 A189 A190 A191</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="191">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 1 27 27 28 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 42 42 45 44 44 61 42 18 16 16 16 50 50 51 14 14 14 49 49 53 52 52 79 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 29 53 78 78 81 80 80 83 80 80 85 81 81 87 53 82 82 87 83 83 85</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="191">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 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 44 44 44 46 46 46 47 48 49 49 49 49 49 49 52 52 52 52 52 52 53 53 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 79 80 80 80 81 81 81 82 82 82 83 83 83 84 85 85 85 87 87 87</array>
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
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</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
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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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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<bondArray/>
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</property>
</atom>
<atom elementType="C" id="a83" x3="4.356998" y3="-4.122912" z3="-1.374669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a84" x3="2.431391" y3="-3.213623" z3="-1.72286">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a85" x3="6.115747" y3="-2.622671" z3="-0.662322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a86" x3="5.58316" y3="-0.548397" z3="-0.469672">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a87" x3="5.682385" y3="-3.912742" z3="-0.982726">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a88" x3="4.010247" y3="-5.129886" z3="-1.617438">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a89" x3="7.145715" y3="-2.457043" z3="-0.338709">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a90" x3="6.375424" y3="-4.754556" z3="-0.918855">
<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:-1.0393,.2145,.2878;-2.5021,1.4441,-.3706;-2.8247,1.4717,-1.6837;-3.2488,2.1209,.5368;-3.9028,2.2221,-2.1522;-4.3405,2.8973,.1383;-4.6609,2.9475,-1.2229;-4.1439,2.2233,-3.2154;-4.929,3.4307,.8853;-5.5133,3.5392,-1.5598;-1.7861,.9992,2.042;-2.7815,1.8259,1.8845;-3.3667,2.3011,2.9816;-.9876,-.0493,-1.8164;-1.9241,.6029,-2.4379;-2.0281,.4399,-3.7505;1.6812,-3.0313,1.455;2.3959,-.8122,2.0951;.525,-3.6027,.9935;2.9635,-3.5462,1.7947;3.6205,-1.3086,2.424;.2886,-4.6464,.8205;3.934,-2.6924,2.2271;3.139,-4.6165,1.6866;4.3343,-.6422,2.9066;4.9328,-3.0541,2.4712;1.4325,-1.6219,1.4977;-.3509,-2.5695,.7435;.1859,-1.3167,.9707;-2.3173,-1.3563,.278;-3.6911,-1.3423,.006;-1.7189,-2.6315,.3957;-4.3903,-2.542,-.1512;-4.2584,-.4192,-.0972;-2.412,-3.8332,.2325;-3.7777,-3.7907,-.0501;-1.9122,-4.7982,.3317;-4.3685,-4.6952,-.184;-5.8367,-2.4808,-.4465;-6.3442,-1.3736,-.5497;-6.433,-3.5364,-.5731;.6213,2.0249,.0959;.4228,2.668,.9558;.282,2.5423,-1.0924;-.0706,2.9084,-2.1269;2.9623,.5617,-1.5837;1.5969,1.5356,.0317;1.9497,.7841,2.5791;-1.0404,-.5639,-4.1268;-1.5872,-1.4495,-4.4806;-.44,-.152,-4.948;-.2401,-.8101,-2.8248;.7879,-.4223,-2.8765;-.199,-1.8716,-2.5393;-2.6104,1.779,4.1137;-2.0939,2.627,4.5873;-3.3251,1.3457,4.8247;-1.6416,.7521,3.4814;-1.9231,-.2934,3.6864;-.5972,.8869,3.7924;4.1816,1.1773,-2.0707;4.9349,.444,-2.4082;3.9006,1.7761,-2.9529;4.8187,2.1132,-1.0306;5.7067,2.5698,-1.5011;5.1912,1.5182,-.1816;3.9096,3.2004,-.5005;3.7378,3.3725,.8791;3.2316,4.0708,-1.3685;2.9142,4.3834,1.3836;4.2563,2.7037,1.5703;2.4036,5.0788,-.8709;3.3523,3.9642,-2.4494;2.2412,5.2395,.5096;2.8037,4.504,2.4642;1.8883,5.7474,-1.5645;1.6028,6.036,.8991;2.89,-.6621,-1.2305;1.8826,-1.0034,-.9487;3.906,-1.738,-1.1586;3.4749,-3.0456,-1.4441;5.2375,-1.5418,-.7525;4.357,-4.1229,-1.3747;2.4314,-3.2136,-1.7229;6.1157,-2.6227,-.6623;5.5832,-.5484,-.4697;5.6824,-3.9127,-.9827;4.0102,-5.1299,-1.6174;7.1457,-2.457,-.3387;6.3754,-4.7546,-.9189;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0692317 0.0459007 0.0378765</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<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 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  0 Test12= 1.54D-13 1.00D-09 XBig12= 2.37D-01 1.94D-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">267 vectors produced by pass  1 Test12= 1.54D-13 1.00D-09 XBig12= 1.61D-01 6.73D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.79D-03 6.05D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 1.20D-05 3.46D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 4.56D-08 1.55D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">252 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 7.90D-11 7.02D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">76 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 9.27D-14 2.79D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1663 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1024.040 -189.527 1187.101 102.061 -66.669 797.846</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x: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:integer" dictRef="x:elementType" size="90">44 7 6 6 6 6 6 1 1 1 7 6 8 7 6 8 6 6 6 6 6 1 6 1 1 1 7 7 6 6 6 6 6 1 6 6 1 1 7 8 8 6 1 6 8 7 1 17 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003690 -0.000001713 0.000000929</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003980 -0.000000779 0.000000090</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000090 0.000001134 -0.000000445</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000050 0.000001153 0.000001919</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000252 0.000000271 -0.000000207</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000435 -0.000000378 0.000000345</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000460 0.000000764 0.000000427</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000406 0.000000714 0.000000301</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000413 0.000000531 0.000000330</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000453 0.000000808 0.000000281</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002329 0.000000001 -0.000000246</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000204 0.000000530 -0.000001660</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000036 -0.000000107 0.000000912</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001414 -0.000000843 -0.000001458</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000511 -0.000000740 -0.000000276</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000223 0.000001995 0.000000572</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001352 -0.000001479 -0.000000440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000208 0.000000074 0.000000036</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000447 0.000000186 0.000000057</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000007 0.000000093 -0.000000680</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000614 -0.000000931 -0.000000679</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000339 0.000000075 -0.000000934</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000304 -0.000000322 0.000000330</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000523 -0.000000509 -0.000000496</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000485 -0.000000790 0.000000442</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000760 -0.000000742 -0.000000611</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000287 0.000002014 -0.000002140</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000887 0.000000039 -0.000000228</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000308 -0.000001944 0.000002111</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000162 0.000002452 -0.000000564</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000378 0.000000087 0.000000244</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000049 0.000001060 -0.000000403</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000102 0.000000229 -0.000000382</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000041 0.000000776 -0.000000322</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000531 0.000000543 -0.000000375</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001106 0.000000266 -0.000000856</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000491 0.000000234 -0.000000439</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000295 0.000000833 -0.000000563</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001191 0.000000249 -0.000000236</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000237 0.000001252 -0.000000444</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000449 0.000001013 -0.000000428</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003918 -0.000000901 -0.000001592</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000151 0.000000085 0.000000725</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006190579 -0.005105636 -0.001691280</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000029 0.000001346 -0.000001882</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006195211 0.005105539 0.001687583</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000288 -0.000001100 0.000000235</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000060 -0.000000442 0.000001557</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000727 -0.000000810 0.000000073</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000007 0.000000795 -0.000000142</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000090 0.000000952 -0.000000101</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001317 -0.000002578 -0.000008663</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001357 0.000005187 0.000010904</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000014 0.000000440 -0.000000436</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000578 0.000000378 0.000000089</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000038 -0.000000383 0.000000087</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000327 -0.000000248 0.000000152</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001039 -0.000000268 -0.000000440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000008 -0.000000185 -0.000000201</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000377 -0.000000178 0.000000360</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001946 -0.000000636 0.000005517</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000775 0.000001169 -0.000002131</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000445 0.000000714 -0.000000414</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000685 0.000000699 0.000001180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000291 -0.000000706 0.000000202</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000243 -0.000000642 0.000000515</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000644 -0.000001398 -0.000000056</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000105 -0.000001195 0.000000567</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000424 -0.000000170 0.000000796</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000227 -0.000000486 0.000001237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000261 -0.000000557 0.000000301</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000695 -0.000000598 0.000000241</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000775 -0.000000099 0.000000439</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000735 -0.000000212 0.000000662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000214 -0.000000457 -0.000000026</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000634 -0.000000198 0.000000804</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000383 -0.000000711 0.000000472</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000023 -0.000001031 -0.000001502</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000382 -0.000000620 0.000000774</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002082 0.000002179 0.000002590</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000283 -0.000002042 -0.000000673</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000303 0.000000202 0.000000072</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001780 0.000000513 0.000000402</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001281 -0.000000008 -0.000000539</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000358 -0.000001334 -0.000000822</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000221 -0.000001524 -0.000000342</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000454 0.000000635 -0.000000073</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000446 -0.000000523 -0.000000647</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000112 -0.000000283 -0.000000029</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000583 -0.000000771 -0.000000357</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.006195211</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000705919</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  0 Test12= 1.54D-13 1.00D-09 XBig12= 2.44D-01 1.90D-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">267 vectors produced by pass  1 Test12= 1.54D-13 1.00D-09 XBig12= 1.57D-01 7.89D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.66D-03 6.60D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 1.14D-05 3.00D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 4.07D-08 1.49D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">249 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 6.89D-11 5.76D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 8.36D-14 1.89D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.22D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1661 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  0 Test12= 1.54D-13 1.00D-09 XBig12= 2.46D-01 1.78D-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">267 vectors produced by pass  1 Test12= 1.54D-13 1.00D-09 XBig12= 1.43D-01 7.55D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.51D-03 6.42D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 1.12D-05 2.85D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">267 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 4.08D-08 1.72D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">252 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 6.97D-11 5.44D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 8.62D-14 1.88D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.22D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1662 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2896.08940755</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>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT999380.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-26T10:33:06.000</scalar>
</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">-0.001925 -0.227097 0.129707 0.102019 0.026642 0.027436 0.106858 -0.296514 0.226041 -0.290131 -0.317450 0.251091 -0.281701 0.117343 0.079131 0.039242 0.034634 0.056952 0.068660 -0.193355 -0.138174 0.111573 0.072658 -0.146764 0.167719 0.218685 -0.084359 -0.036003 0.228138 -0.242081 -0.230076 0.034995 0.189670 -0.167278 -0.236040 -0.019397 0.318013 0.215712 0.307188 0.234083 0.197968 0.143905 -0.054347 -0.039441 -0.007695 0.000726 0.012655 0.014937 0.126199 0.084139 -0.023216 -0.044297 0.038579 0.044026 0.050019</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</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">0.048511 -0.236335 0.108988 0.103537 0.005524 0.009430 0.078447 0.024399 0.023876 0.030011 -0.301713 0.226871 -0.288423 -0.310554 0.229983 -0.280910 0.133451 0.091603 0.000615 0.055091 0.032220 0.022470 0.054430 0.005836 0.010470 0.014852 -0.194104 -0.139011 0.118474 0.072835 -0.147517 0.181337 0.219142 -0.003945 -0.058799 -0.045862 -0.022270 0.012945 0.228613 -0.243402 -0.228532 -0.096279 0.095299 0.145539 -0.030008 -0.217972 0.121210 -0.028465 0.214405 0.055017 0.054751 0.098000 0.056637 0.052578 0.200838 0.050215 0.058496 0.121602 0.068212 0.041911 0.118322 0.014423 0.017355 0.088719 0.036219 -0.004200 -0.018805 -0.016812 -0.020472 0.014858 -0.030967 0.015190 -0.019130 0.005214 -0.013124 -0.003406 -0.006207 -0.003460 0.044582 0.053523 -0.001119 -0.002295 0.017885 -0.023857 0.018079 -0.022985 0.027539 -0.000711 0.002367 0.008705</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">0.048511 -0.236335 0.108988 0.103537 0.029923 0.033306 0.108458 -0.301713 0.226871 -0.288423 -0.310554 0.229983 -0.280910 0.133451 0.091603 0.023085 0.060927 0.042690 0.069282 -0.194104 -0.139011 0.118474 0.072835 -0.151462 0.181337 0.219142 -0.081069 -0.032918 0.228613 -0.243402 -0.228532 0.120230 0.145539 -0.030008 -0.217972 -0.028465 0.324173 0.207215 0.309549 0.231725 0.150100 0.120738 -0.018805 -0.047779 -0.039602 0.001734 0.011784 -0.000993 0.041122 0.053523 -0.024976 -0.025280 0.017174 0.020447 0.036244</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1110.898 -192.827 1077.535 153.881 -22.086 784.127</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1453 0.5100 1.4038</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.3242</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-299.6752 -278.6683 -285.1590</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.9168 -2.2204 3.4841</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.8410 9.1658 2.6752 -45.9168 -2.2204 3.4841</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">313.9987 -66.3194 38.5944 6.5178 99.4912 41.7264 -86.8179 42.9148 11.5060 -2.4286</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21822.1446 -11761.1754 -5753.5332 -1754.6416 -23.4151 -648.9244 9.8226 -94.1066 239.8779 -5408.4046 -4415.1873 -3100.0309 -265.1962 -2.0922 -4.0355</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<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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<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="a76" x3="1.888342" y3="5.747441" z3="-1.564501">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a77" x3="1.602788" y3="6.036033" z3="0.899078">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a78" x3="2.889984" y3="-0.662127" z3="-1.230478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a79" x3="1.882599" y3="-1.003375" z3="-0.948718">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a80" x3="3.905953" y3="-1.738005" z3="-1.158597">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a81" x3="3.474911" y3="-3.045642" z3="-1.444067">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a82" x3="5.237518" y3="-1.541843" z3="-0.752535">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a83" x3="4.356998" y3="-4.122912" z3="-1.374669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a84" x3="2.431391" y3="-3.213623" z3="-1.72286">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a85" x3="6.115747" y3="-2.622671" z3="-0.662322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a86" x3="5.58316" y3="-0.548397" z3="-0.469672">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a87" x3="5.682385" y3="-3.912742" z3="-0.982726">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a88" x3="4.010247" y3="-5.129886" z3="-1.617438">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a89" x3="7.145715" y3="-2.457043" z3="-0.338709">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a90" x3="6.375424" y3="-4.754556" z3="-0.918855">
<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:-1.0393,.2145,.2878;-2.5021,1.4441,-.3706;-2.8247,1.4717,-1.6837;-3.2488,2.1209,.5368;-3.9028,2.2221,-2.1522;-4.3405,2.8973,.1383;-4.6609,2.9475,-1.2229;-4.1439,2.2233,-3.2154;-4.929,3.4307,.8853;-5.5133,3.5392,-1.5598;-1.7861,.9992,2.042;-2.7815,1.8259,1.8845;-3.3667,2.3011,2.9816;-.9876,-.0493,-1.8164;-1.9241,.6029,-2.4379;-2.0281,.4399,-3.7505;1.6812,-3.0313,1.455;2.3959,-.8122,2.0951;.525,-3.6027,.9935;2.9635,-3.5462,1.7947;3.6205,-1.3086,2.424;.2886,-4.6464,.8205;3.934,-2.6924,2.2271;3.139,-4.6165,1.6866;4.3343,-.6422,2.9066;4.9328,-3.0541,2.4712;1.4325,-1.6219,1.4977;-.3509,-2.5695,.7435;.1859,-1.3167,.9707;-2.3173,-1.3563,.278;-3.6911,-1.3423,.006;-1.7189,-2.6315,.3957;-4.3903,-2.542,-.1512;-4.2584,-.4192,-.0972;-2.412,-3.8332,.2325;-3.7777,-3.7907,-.0501;-1.9122,-4.7982,.3317;-4.3685,-4.6952,-.184;-5.8367,-2.4808,-.4465;-6.3442,-1.3736,-.5497;-6.433,-3.5364,-.5731;.6213,2.0249,.0959;.4228,2.668,.9558;.282,2.5423,-1.0924;-.0706,2.9084,-2.1269;2.9623,.5617,-1.5837;1.5969,1.5356,.0317;1.9497,.7841,2.5791;-1.0404,-.5639,-4.1268;-1.5872,-1.4495,-4.4806;-.44,-.152,-4.948;-.2401,-.8101,-2.8248;.7879,-.4223,-2.8765;-.199,-1.8716,-2.5393;-2.6104,1.779,4.1137;-2.0939,2.627,4.5873;-3.3251,1.3457,4.8247;-1.6416,.7521,3.4814;-1.9231,-.2934,3.6864;-.5972,.8869,3.7924;4.1816,1.1773,-2.0707;4.9349,.444,-2.4082;3.9006,1.7761,-2.9529;4.8187,2.1132,-1.0306;5.7067,2.5698,-1.5011;5.1912,1.5182,-.1816;3.9096,3.2004,-.5005;3.7378,3.3725,.8791;3.2316,4.0708,-1.3685;2.9142,4.3834,1.3836;4.2563,2.7037,1.5703;2.4036,5.0788,-.8709;3.3523,3.9642,-2.4494;2.2412,5.2395,.5096;2.8037,4.504,2.4642;1.8883,5.7474,-1.5645;1.6028,6.036,.8991;2.89,-.6621,-1.2305;1.8826,-1.0034,-.9487;3.906,-1.738,-1.1586;3.4749,-3.0456,-1.4441;5.2375,-1.5418,-.7525;4.357,-4.1229,-1.3747;2.4314,-3.2136,-1.7229;6.1157,-2.6227,-.6623;5.5832,-.5484,-.4697;5.6824,-3.9127,-.9827;4.0102,-5.1299,-1.6174;7.1457,-2.457,-.3387;6.3754,-4.7546,-.9189;</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="104">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 R102 R103 R104</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="104">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 29 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 47 49 49 49 52 52 53 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="104">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 79 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 48 50 51 52 53 54 79 84 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="104">2.0212 2.0617 2.1213 2.0765 2.025 2.4641 1.3524 1.3561 1.3946 1.4611 1.3976 1.4565 1.4015 1.0902 1.3993 1.0905 1.091 1.3034 1.4676 1.3311 1.4582 1.2995 1.4678 1.3268 1.4576 1.3698 1.4229 1.4319 1.3617 1.393 1.7268 1.084 1.3775 1.3631 1.0899 1.4325 1.0893 1.0899 1.3875 1.3818 1.4129 2.5809 1.4006 1.4135 1.3974 1.0884 1.3969 1.3946 1.4775 1.3952 1.0912 1.0886 1.2223 1.219 1.092 1.3398 1.0933 1.1526 3.3687 1.4501 1.2758 2.6792 1.0994 1.0975 1.548 1.0999 1.1 2.2918 3.4386 1.1001 1.0973 1.5469 1.102 1.098 1.1041 1.1026 1.5375 1.1039 1.1016 1.513 1.4008 1.4038 1.3981 1.0927 1.3962 1.0928 1.3964 1.0929 1.3992 1.0926 1.0925 1.1003 1.4815 1.4061 1.4059 1.3941 1.0931 1.3956 1.0892 1.398 1.0923 1.3981 1.0922 1.0923</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="104">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="191">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 A188 A189 A190 A191</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="191">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 1 27 27 28 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 42 42 45 44 44 61 42 18 16 16 16 50 50 51 14 14 14 49 49 53 52 52 79 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 29 53 78 78 81 80 80 83 80 80 85 81 81 87 53 82 82 87 83 83 85</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="191">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 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 44 44 44 46 46 46 47 48 49 49 49 49 49 49 52 52 52 52 52 52 53 53 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 79 80 80 80 81 81 81 82 82 82 83 83 83 84 85 85 85 87 87 87</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="191">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 79 28 79 79 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 45 46 46 61 78 78 48 47 50 51 52 51 52 52 49 53 54 53 54 54 79 84 84 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 53 78 81 82 82 83 84 84 85 86 86 87 88 88 81 87 89 89 85 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="191">77.4927 76.714 90.7768 90.8836 154.1763 102.3916 94.0589 91.7624 102.7154 85.0716 89.8666 78.5785 99.7727 120.0873 118.9565 120.542 121.4364 109.9989 128.5408 121.0966 109.9592 128.8277 118.2849 119.9426 121.768 118.4361 119.8656 121.6893 120.1706 119.9094 119.9118 114.532 137.2838 107.4889 119.0311 123.313 117.5492 106.5062 113.2297 139.32 107.3718 119.7231 122.3676 117.9074 106.6659 133.6379 105.908 120.3709 120.9078 120.109 118.6107 129.7563 106.5586 123.6772 119.389 118.4738 122.1325 121.0512 118.2494 120.5619 119.5261 121.0423 119.367 117.6979 111.1767 131.0287 113.7787 128.8652 117.1552 144.8112 112.661 93.085 102.244 73.6509 104.0743 127.7542 115.6102 116.1277 120.2722 122.5543 117.1727 113.0024 123.1577 123.8047 122.7357 118.4729 118.7899 118.8907 121.5234 119.5826 118.1579 119.7807 122.0598 117.4402 117.627 124.9323 104.4066 100.4976 106.0896 115.1481 118.1634 110.2916 175.0015 72.5885 107.4152 117.9307 118.5876 123.2193 100.7922 91.5359 107.5097 107.7828 104.0488 109.4868 113.5594 113.9658 103.4219 108.9987 109.9326 112.8012 113.0229 108.5119 108.5088 98.3205 44.2462 107.561 107.8566 104.19 109.3453 113.1801 114.2492 103.1467 108.4822 110.5326 113.1902 113.4827 107.8673 113.2287 106.5566 112.31 106.8595 109.1718 108.4355 107.2622 109.4312 115.1814 106.2536 109.6044 108.7387 120.4653 121.2668 118.2631 121.0955 119.3117 119.5927 120.9096 119.8542 119.2359 120.0914 119.7453 120.1625 120.2267 119.6897 120.082 119.4128 120.3616 120.2213 114.8538 132.156 112.9673 110.0184 98.2379 117.0822 124.209 118.6033 120.9678 119.1651 119.8671 120.441 120.1874 119.3331 119.8453 120.0299 120.1226 114.6519 120.3145 119.6784 120.0071 119.7901 120.1369 120.0711</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="191">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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<array dataType="xsd:integer" dictRef="g:atom4" size="328">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 79 27 28 79 27 28 79 27 28 79 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 47 47 29 32 29 32 21 26 21 26 20 26 20 26 1 28 79 1 28 79 1 27 79 1 27 79 30 35 30 35 53 53 53 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 45 46 48 48 48 61 78 61 78 62 63 64 62 63 64 79 80 79 80 18 14 53 54 14 53 54 14 53 54 79 84 79 84 79 84 29 78 29 78 81 81 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 53 53 87 89 87 89 85 90 85 90 83 90 83 90</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="328">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="264">-0.00071 0.00026 0.00036 0.00076 0.00083 0.00135 0.00153 0.00260 0.00290 0.00295 0.00339 0.00389 0.00427 0.00475 0.00514 0.00606 0.00648 0.00725 0.00749 0.00755 0.00826 0.00846 0.00954 0.01011 0.01035 0.01143 0.01202 0.01280 0.01361 0.01390 0.01426 0.01526 0.01602 0.01627 0.01667 0.01674 0.01697 0.01727 0.01747 0.01793 0.01803 0.01820 0.01834 0.01838 0.01878 0.01925 0.01989 0.02007 0.02056 0.02076 0.02104 0.02161 0.02168 0.02178 0.02198 0.02239 0.02337 0.02400 0.02440 0.02462 0.02484 0.02530 0.02553 0.02569 0.02592 0.02609 0.02633 0.02693 0.02871 0.02912 0.02920 0.02936 0.02958 0.02971 0.02979 0.03012 0.03039 0.03135 0.03288 0.03506 0.03597 0.03727 0.03985 0.04099 0.04260 0.04318 0.04342 0.04375 0.04437 0.04519 0.04692 0.04840 0.05106 0.05212 0.05556 0.05811 0.05829 0.06590 0.07081 0.07141 0.07314 0.07868 0.08033 0.08338 0.08648 0.08872 0.09244 0.09298 0.09389 0.09681 0.09895 0.10031 0.10108 0.10389 0.10569 0.10669 0.10715 0.10816 0.10873 0.10946 0.11196 0.11327 0.11374 0.11438 0.11443 0.11528 0.11703 0.11785 0.11890 0.11926 0.12034 0.12150 0.12183 0.12257 0.12557 0.13017 0.13344 0.14317 0.14358 0.14835 0.15807 0.16097 0.16359 0.17223 0.17394 0.17720 0.17922 0.18290 0.18391 0.18747 0.18968 0.19300 0.19332 0.19385 0.19557 0.19629 0.19831 0.19889 0.20324 0.20591 0.20646 0.20823 0.21440 0.21599 0.21879 0.22973 0.23158 0.23322 0.23441 0.23890 0.24563 0.25247 0.25297 0.26288 0.27013 0.27339 0.27555 0.27765 0.28266 0.29140 0.29563 0.29745 0.30224 0.30580 0.31148 0.31428 0.31885 0.32115 0.32171 0.32770 0.33069 0.33266 0.33531 0.33635 0.33760 0.33875 0.33955 0.34073 0.34365 0.34380 0.34614 0.34707 0.34815 0.35109 0.35160 0.35527 0.35614 0.35767 0.35865 0.35874 0.35879 0.35905 0.35913 0.36042 0.36113 0.36128 0.36184 0.36224 0.36502 0.36579 0.36642 0.36682 0.36737 0.36775 0.36929 0.36973 0.37131 0.38176 0.38487 0.38856 0.39550 0.39711 0.40968 0.41334 0.41885 0.42172 0.42332 0.42501 0.42583 0.43759 0.44825 0.45829 0.46255 0.46380 0.47203 0.47454 0.47533 0.47614 0.47641 0.50307 0.50889 0.51496 0.51655 0.51781 0.51947 0.52180 0.52919 0.53370 0.54578 0.64250 0.72461 0.81927 0.87411 1.13694</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R59       R62       R69      A109       D57</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.49367   0.28692   0.21760  -0.17977   0.17438</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D51       D54      A104       D60      A105</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 81.38 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">0.00022487 0.00000068</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000005</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="629">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 R102 R103 R104 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 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 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 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328</array>
<array dataType="xsd:double" dictRef="g:lastval" size="629">3.81956 3.89602 4.00869 3.92399 3.82671 4.65657 2.55570 2.56263 2.63542 2.76113 2.64109 2.75247 2.64845 2.06025 2.64432 2.06066 2.06169 2.46313 2.77343 2.51548 2.75551 2.45562 2.77369 2.50737 2.75456 2.58851 2.68893 2.70581 2.57327 2.63232 3.26310 2.04850 2.60304 2.57582 2.05963 2.70700 2.05855 2.05967 2.62195 2.61122 2.66994 4.87723 2.64669 2.67115 2.64069 2.05683 2.63968 2.63538 2.79216 2.63663 2.06211 2.05712 2.30977 2.30349 2.06358 2.53177 2.06609 2.17805 6.36591 2.74023 2.41100 5.06298 2.07750 2.07390 2.92534 2.07854 2.07874 4.33093 6.49792 2.07894 2.07353 2.92325 2.08241 2.07497 2.08646 2.08366 2.90538 2.08604 2.08175 2.85922 2.64715 2.65281 2.64203 2.06486 2.63839 2.06515 2.63878 2.06534 2.64419 2.06466 2.06460 2.07927 2.79965 2.65720 2.65668 2.63439 2.06567 2.63724 2.05834 2.64186 2.06419 2.64207 2.06404 2.06407 1.35250 1.33891 1.58435 1.58622 2.69088 1.78707 1.64164 1.60156 1.79272 1.48478 1.56847 1.37145 1.74136 2.09592 2.07618 2.10385 2.11947 1.91984 2.24346 2.11353 1.91915 2.24847 2.06446 2.09339 2.12525 2.06710 2.09205 2.12388 2.09737 2.09281 2.09285 1.99896 2.39605 1.87604 2.07748 2.15222 2.05162 1.85888 1.97623 2.43159 1.87399 2.08956 2.13572 2.05787 1.86167 2.33242 1.84844 2.10087 2.11024 2.09630 2.07015 2.26468 1.85980 2.15857 2.08373 2.06776 2.13161 2.11274 2.06384 2.10420 2.08612 2.11259 2.08335 2.05422 1.94040 2.28688 1.98581 2.24912 2.04474 2.52743 1.96631 1.62464 1.78450 1.28545 1.81644 2.22973 2.01778 2.02681 2.09915 2.13898 2.04505 1.97226 2.14951 2.16080 2.14214 2.06774 2.07327 2.07503 2.12098 2.08711 2.06224 2.09057 2.13035 2.04972 2.05298 2.18048 1.82224 1.75401 1.85161 2.00971 2.06234 1.92495 3.05435 1.26691 1.87475 2.05828 2.06974 2.15058 1.75916 1.59760 1.87640 1.88116 1.81599 1.91091 1.98199 1.98908 1.80505 1.90239 1.91869 1.96875 1.97262 1.89389 1.89384 1.71602 0.77224 1.87729 1.88245 1.81846 1.90844 1.97537 1.99403 1.80025 1.89337 1.92916 1.97554 1.98065 1.88264 1.97621 1.85976 1.96018 1.86505 1.90541 1.89256 1.87208 1.90993 2.01030 1.85448 1.91296 1.89785 2.10252 2.11651 2.06408 2.11352 2.08238 2.08729 2.11027 2.09185 2.08106 2.09599 2.08995 2.09723 2.09835 2.08898 2.09583 2.08415 2.10071 2.09826 2.00458 2.30656 1.97165 1.92018 1.71457 2.04347 2.16786 2.07002 2.11129 2.07982 2.09207 2.10209 2.09767 2.08276 2.09169 2.09492 2.09653 2.00105 2.09988 2.08878 2.09452 2.09073 2.09678 2.09564 3.13957 3.17057 3.63476 2.95099 3.23924 2.80934 -3.04138 -0.02798 0.07816 3.09156 -1.40102 1.61237 1.64293 -1.62687 0.02015 2.96796 -0.02914 2.91867 -2.93084 0.01697 -1.54883 1.39898 1.59992 -1.73545 -0.07143 3.13625 -0.02198 -3.09749 2.87941 -0.19610 1.53372 -1.54179 -1.65862 1.54906 -1.41131 1.86527 -2.55665 1.83658 -1.17002 0.69125 -3.01166 0.26492 2.12619 0.22934 -2.77727 -0.91600 -0.08768 2.90451 1.26523 -2.02576 -1.42449 1.56770 3.04264 -0.24835 1.32338 -0.76390 -2.76872 -0.02948 -2.11675 2.16161 2.66223 0.57495 -1.42987 -1.82532 2.37059 0.36576 3.04468 -0.06839 0.03334 -3.07973 -3.04960 0.02924 -0.03681 3.04204 -0.00852 -3.13689 3.09880 -0.02957 0.00032 3.13294 -3.11015 0.02247 0.01538 3.13826 -3.05048 0.07239 -0.01095 -3.08532 3.06166 -0.01271 -0.01259 -3.13594 3.11553 -0.00782 0.00923 3.13258 -3.11328 0.01006 -0.01124 3.06700 -3.01543 0.06281 -3.10757 -1.00804 1.05276 -0.15071 1.94882 -2.27356 3.13879 0.06349 1.94937 -2.27714 -0.15183 0.06088 -3.07214 -3.12583 0.02434 2.98114 -1.20357 0.87022 -0.09682 2.00166 -2.20774 -3.06670 0.06607 1.98786 -2.23689 -0.11926 0.06807 -3.05583 -3.13349 0.02579 3.13288 0.00466 0.05814 -3.07008 3.00261 -0.08347 -0.18928 3.00783 -0.05402 -3.12160 2.96359 -0.10399 0.18600 -3.02423 -2.83343 0.23953 2.10044 -1.16231 0.04016 -3.00786 -3.08509 0.15008 0.07771 -3.11524 -3.07776 0.01247 -0.08337 3.10871 2.98250 -0.10861 -2.91214 0.10203 -1.66570 0.29462 -2.97440 1.54106 2.97423 -0.08792 1.23788 -0.24922 2.97182 -1.98557 3.09127 -0.01392 0.04593 -3.05926 -0.61957 3.10082 1.37510 2.97678 -0.15915 -0.01475 3.13251 0.18956 -2.98871 -3.08349 0.02143 -0.00068 -3.13424 3.13555 0.00199 3.08939 -0.04046 -0.01188 3.14146 0.01082 -3.13869 -3.13883 -0.00516 0.01119 -3.13452 -3.12269 0.01479 -0.00462 -3.13810 3.12546 -0.00802 -0.16790 -1.75312 -2.11396 2.58400 1.78085 0.19563 -1.31009 0.72539 3.08835 -2.05050 0.99175 1.18253 -2.05841 -2.92634 -0.88109 1.18877 0.31955 2.36480 -1.84853 0.17519 -2.99941 -3.07135 0.03724 2.30199 0.12951 -1.92309 2.20350 -1.90521 2.32538 0.16878 2.17353 0.12093 -2.03566 1.22184 1.99673 -3.06696 -2.29207 -0.86738 -0.09249 -0.45362 3.02022 -1.89911 1.57474 -2.90400 -1.01837 0.18118 -1.86111 2.26887 -1.85282 2.38808 0.23487 2.23086 0.18857 -1.96464 -3.09567 1.18282 -0.96114 0.98068 -1.02402 3.11521 -1.04523 -3.04993 1.08930 2.22479 -0.93099 -1.94595 1.18145 0.07440 -3.08138 3.12751 -0.01536 -0.00031 3.14000 -3.13178 0.00655 -0.00408 3.13426 0.00457 -3.13121 -3.13574 0.01167 0.00422 3.13767 -3.13413 -0.00068 -0.00442 -3.13294 3.13133 0.00282 0.00009 3.12862 -3.13333 -0.00480 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<array dataType="xsd:double" dictRef="cc:newval" size="629">3.81956 3.89602 4.00869 3.92397 3.82670 4.65668 2.55570 2.56263 2.63542 2.76113 2.64109 2.75247 2.64845 2.06025 2.64432 2.06067 2.06169 2.46313 2.77343 2.51548 2.75551 2.45562 2.77370 2.50738 2.75456 2.58850 2.68893 2.70581 2.57327 2.63230 3.26308 2.04850 2.60303 2.57581 2.05963 2.70700 2.05855 2.05967 2.62196 2.61122 2.66993 4.87724 2.64668 2.67114 2.64069 2.05683 2.63968 2.63538 2.79216 2.63663 2.06211 2.05712 2.30977 2.30349 2.06358 2.53176 2.06607 2.17805 6.36538 2.74024 2.41102 5.06262 2.07751 2.07389 2.92530 2.07857 2.07872 4.33191 6.50080 2.07894 2.07353 2.92324 2.08241 2.07497 2.08645 2.08365 2.90538 2.08604 2.08175 2.85922 2.64715 2.65281 2.64203 2.06486 2.63839 2.06515 2.63878 2.06534 2.64419 2.06466 2.06460 2.07927 2.79964 2.65721 2.65668 2.63439 2.06567 2.63724 2.05834 2.64186 2.06419 2.64207 2.06404 2.06407 1.35251 1.33890 1.58436 1.58619 2.69088 1.78704 1.64162 1.60159 1.79276 1.48479 1.56843 1.37146 1.74138 2.09592 2.07618 2.10385 2.11947 1.91984 2.24346 2.11353 1.91915 2.24846 2.06446 2.09339 2.12525 2.06710 2.09205 2.12388 2.09737 2.09281 2.09286 1.99896 2.39605 1.87603 2.07749 2.15222 2.05162 1.85888 1.97624 2.43163 1.87397 2.08956 2.13573 2.05786 1.86163 2.33242 1.84844 2.10087 2.11025 2.09630 2.07013 2.26468 1.85980 2.15857 2.08373 2.06776 2.13161 2.11274 2.06384 2.10420 2.08612 2.11259 2.08335 2.05421 1.94040 2.28689 1.98582 2.24912 2.04474 2.52744 1.96631 1.62473 1.78449 1.28549 1.81627 2.22973 2.01778 2.02681 2.09915 2.13898 2.04505 1.97226 2.14951 2.16080 2.14214 2.06774 2.07327 2.07503 2.12098 2.08711 2.06224 2.09057 2.13035 2.04972 2.05298 2.18048 1.82221 1.75395 1.85153 2.00973 2.06236 1.92506 3.05452 1.26708 1.87422 2.05815 2.06990 2.15056 1.75948 1.59764 1.87638 1.88119 1.81596 1.91092 1.98194 1.98913 1.80502 1.90230 1.91876 1.96878 1.97262 1.89390 1.89303 1.71512 0.77172 1.87729 1.88246 1.81845 1.90844 1.97536 1.99403 1.80024 1.89336 1.92917 1.97554 1.98065 1.88265 1.97619 1.85976 1.96023 1.86505 1.90539 1.89255 1.87206 1.90994 2.01032 1.85447 1.91294 1.89785 2.10251 2.11651 2.06408 2.11352 2.08238 2.08729 2.11027 2.09185 2.08106 2.09599 2.08995 2.09723 2.09835 2.08898 2.09583 2.08415 2.10071 2.09826 2.00459 2.30656 1.97163 1.92028 1.71433 2.04346 2.16787 2.07002 2.11129 2.07983 2.09207 2.10209 2.09767 2.08275 2.09170 2.09492 2.09653 2.00076 2.09988 2.08878 2.09452 2.09073 2.09678 2.09564 3.13954 3.17055 3.63462 2.95099 3.23926 2.80866 -3.04135 -0.02799 0.07818 3.09155 -1.40102 1.61235 1.64290 -1.62691 0.02016 2.96789 -0.02915 2.91858 -2.93084 0.01689 -1.54883 1.39890 1.59990 -1.73556 -0.07141 3.13571 -0.02195 -3.09802 2.87943 -0.19664 1.53374 -1.54233 -1.65859 1.54853 -1.41128 1.86525 -2.55681 1.83662 -1.17003 0.69109 -3.01161 0.26491 2.12604 0.22941 -2.77725 -0.91613 -0.08766 2.90454 1.26526 -2.02573 -1.42446 1.56774 3.04263 -0.24835 1.32307 -0.76418 -2.76906 -0.02979 -2.11704 2.16126 2.66191 0.57466 -1.43022 -1.82561 2.37032 0.36544 3.04466 -0.06843 0.03335 -3.07974 -3.04959 0.02924 -0.03682 3.04201 -0.00852 -3.13689 3.09883 -0.02955 0.00038 3.13311 -3.11012 0.02261 0.01539 3.13826 -3.05045 0.07241 -0.01094 -3.08529 3.06165 -0.01269 -0.01259 -3.13594 3.11553 -0.00782 0.00923 3.13257 -3.11328 0.01007 -0.01124 3.06697 -3.01538 0.06283 -3.10758 -1.00805 1.05276 -0.15079 1.94873 -2.27364 3.13882 0.06354 1.94926 -2.27724 -0.15192 0.06083 -3.07229 -3.12549 0.02457 2.98100 -1.20373 0.87007 -0.09750 2.00095 -2.20844 -3.06644 0.06644 1.98703 -2.23771 -0.12002 0.06807 -3.05583 -3.13349 0.02579 3.13288 0.00466 0.05814 -3.07008 3.00260 -0.08347 -0.18929 3.00783 -0.05403 -3.12159 2.96357 -0.10400 0.18601 -3.02423 -2.83341 0.23953 2.10047 -1.16230 0.04016 -3.00783 -3.08509 0.15010 0.07772 -3.11524 -3.07776 0.01247 -0.08338 3.10871 2.98248 -0.10862 -2.91219 0.10202 -1.66553 0.29458 -2.97439 1.54124 2.97426 -0.08792 1.23789 -0.24921 2.97179 -1.98558 3.09124 -0.01394 0.04592 -3.05927 -0.61877 3.10166 1.37590 2.97679 -0.15914 -0.01475 3.13251 0.18957 -2.98871 -3.08348 0.02143 -0.00068 -3.13424 3.13554 0.00199 3.08938 -0.04047 -0.01188 3.14146 0.01082 -3.13869 -3.13883 -0.00516 0.01119 -3.13452 -3.12269 0.01479 -0.00462 -3.13810 3.12546 -0.00802 -0.17196 -1.75298 -2.11796 2.58421 1.77670 0.19568 -1.30994 0.72545 3.08857 -2.05028 0.99190 1.18256 -2.05845 -2.92632 -0.88108 1.18879 0.31963 2.36486 -1.84845 0.17533 -2.99929 -3.07128 0.03728 2.30198 0.13037 -1.92212 2.20443 -1.90428 2.32640 0.16977 2.17443 0.12194 -2.03470 1.22264 1.99678 -3.06623 -2.29208 -0.86663 -0.09248 -0.45486 3.01967 -1.89962 1.57491 -2.90406 -1.01858 0.18129 -1.86099 2.26898 -1.85270 2.38820 0.23499 2.23097 0.18870 -1.96452 -3.09580 1.18270 -0.96128 0.98056 -1.02413 3.11508 -1.04534 -3.05002 1.08918 2.22488 -0.93093 -1.94588 1.18150 0.07446 -3.08135 3.12750 -0.01538 -0.00030 3.14001 -3.13176 0.00657 -0.00408 3.13425 0.00456 -3.13122 -3.13574 0.01166 0.00422 3.13768 -3.13414 -0.00068 -0.00443 -3.13294 3.13133 0.00282 0.00010 3.12863 -3.13333 -0.00480 0.96714 -2.14786 -2.54956 0.65831 0.55948 -2.51583 -3.11922 0.02121 -0.04005 3.10038 3.09642 -0.00556 0.02204 -3.07994 0.02923 -3.12196 -3.11119 0.02080 0.35709 -2.78565 0.00655 -3.13408 3.10886 -0.03177 0.00011 3.13288 -3.13187 0.00090 -0.01787 3.13254 3.12276 -0.01002</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 0.000001 0.002462 0.000225</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">-2.065193e-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">8747.8576081416</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">0.0692317 0.0459007 0.0378765</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">-2896.08940755</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= 1.13D+03 1.17D+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= 6.53D+02 4.73D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.10D+01 3.22D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 7.86D-02 2.72D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 2.41D-04 1.27D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">249 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 3.72D-07 4.12D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">74 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 4.47D-10 1.37D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.54D-13 1.00D-09 XBig12= 4.65D-13 3.67D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.54D-13 1.00D-09 XBig12= 4.83D-16 1.18D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1677 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      563.69 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">PT160229.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-26T11:57:29.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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3.11015 3.12005 3.15377 3.17348 3.17708 3.19930 3.22125 3.22803 3.22827 3.24374 3.27918 3.28188 3.29246 3.29852 3.34942 3.35690 3.46142 3.47371 3.51753 3.52330 3.54149 3.54370 3.56144 3.68334 3.71128 3.72040 45.29539</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 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">0.048509 -0.236337 0.108987 0.103536 0.005524 0.009429 0.078447 0.024399 0.023876 0.030011 -0.301711 0.226869 -0.288423 -0.310552 0.229982 -0.280910 0.133449 0.091604 0.000617 0.055091 0.032219 0.022470 0.054429 0.005836 0.010470 0.014852 -0.194105 -0.139008 0.118476 0.072836 -0.147518 0.181340 0.219141 -0.003945 -0.058798 -0.045862 -0.022270 0.012945 0.228612 -0.243403 -0.228530 -0.096279 0.095299 0.145542 -0.030011 -0.217970 0.121211 -0.028466 0.214404 0.055017 0.054751 0.098000 0.056637 0.052578 0.200837 0.050215 0.058496 0.121603 0.068212 0.041910 0.118322 0.014423 0.017355 0.088719 0.036219 -0.004200 -0.018803 -0.016811 -0.020472 0.014857 -0.030967 0.015189 -0.019130 0.005212 -0.013124 -0.003406 -0.006207 -0.003462 0.044583 0.053523 -0.001119 -0.002294 0.017883 -0.023857 0.018080 -0.022985 0.027538 -0.000711 0.002367 0.008705</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">0.048509 -0.236337 0.108987 0.103536 0.029924 0.033305 0.108458 -0.301711 0.226869 -0.288423 -0.310552 0.229982 -0.280910 0.133449 0.091604 0.023086 0.060927 0.042690 0.069281 -0.194105 -0.139008 0.118476 0.072836 -0.151463 0.181340 0.219141 -0.081068 -0.032918 0.228612 -0.243403 -0.228530 0.120231 0.145542 -0.030011 -0.217970 -0.028466 0.324173 0.207215 0.309549 0.231725 0.150100 0.120737 -0.018803 -0.047778 -0.039602 0.001733 0.011783 -0.000995 0.041120 0.053523 -0.024976 -0.025279 0.017173 0.020447 0.036244</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">660.471 -88.249 599.282 53.278 -0.993 431.314</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1110.899 -192.827 1077.535 153.881 -22.086 784.127</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">-38.0046 -3.4261 -2.0443 -1.2091 -0.0010 -0.0008 -0.0006 16.0548 16.5307</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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