<?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">18-May-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">90</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">90</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">201</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">201</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">966</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">b3lyp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3bj</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="0.98721" y3="0.13854" z3="0.23785"/>
<atom elementType="N" id="a2" x3="0.83402" y3="-1.88159" z3="0.31658"/>
<atom elementType="C" id="a3" x3="0.73103" y3="-2.58636" z3="-0.82797"/>
<atom elementType="C" id="a4" x3="0.9095" y3="-2.49853" z3="1.51113"/>
<atom elementType="C" id="a5" x3="0.69392" y3="-3.98161" z3="-0.8153"/>
<atom elementType="C" id="a6" x3="0.88614" y3="-3.88983" z3="1.60485"/>
<atom elementType="C" id="a7" x3="0.77363" y3="-4.63139" z3="0.42251"/>
<atom elementType="H" id="a8" x3="0.62031" y3="-4.53623" z3="-1.75104"/>
<atom elementType="H" id="a9" x3="0.95416" y3="-4.37175" z3="2.58027"/>
<atom elementType="H" id="a10" x3="0.75535" y3="-5.72153" z3="0.46522"/>
<atom elementType="N" id="a11" x3="1.08887" y3="-0.24622" z3="2.28427"/>
<atom elementType="C" id="a12" x3="1.03689" y3="-1.50945" z3="2.5825"/>
<atom elementType="O" id="a13" x3="1.13314" y3="-1.84723" z3="3.85979"/>
<atom elementType="N" id="a14" x3="0.8121" y3="-0.39806" z3="-1.77824"/>
<atom elementType="C" id="a15" x3="0.73572" y3="-1.68042" z3="-1.97561"/>
<atom elementType="O" id="a16" x3="0.72667" y3="-2.10764" z3="-3.23213"/>
<atom elementType="C" id="a17" x3="1.85607" y3="4.27929" z3="-0.84325"/>
<atom elementType="C" id="a18" x3="-0.13412" y3="4.00296" z3="0.50498"/>
<atom elementType="C" id="a19" x3="2.96506" y3="3.52684" z3="-1.12872"/>
<atom elementType="C" id="a20" x3="1.45997" y3="5.60847" z3="-1.16298"/>
<atom elementType="C" id="a21" x3="-0.51037" y3="5.27623" z3="0.19886"/>
<atom elementType="H" id="a22" x3="3.86539" y3="3.79628" z3="-1.66899"/>
<atom elementType="C" id="a23" x3="0.26944" y3="6.08232" z3="-0.69379"/>
<atom elementType="H" id="a24" x3="2.12617" y3="6.21676" z3="-1.77587"/>
<atom elementType="H" id="a25" x3="-1.37327" y3="5.69552" z3="0.71523"/>
<atom elementType="H" id="a26" x3="-0.06648" y3="7.09233" z3="-0.93194"/>
<atom elementType="N" id="a27" x3="0.97592" y3="3.42042" z3="-0.10903"/>
<atom elementType="N" id="a28" x3="2.72894" y3="2.27027" z3="-0.61682"/>
<atom elementType="C" id="a29" x3="1.48663" y3="2.13448" z3="-0.03847"/>
<atom elementType="C" id="a30" x3="2.98923" y3="-0.01051" z3="-0.04283"/>
<atom elementType="C" id="a31" x3="3.8154" y3="-1.13519" z3="0.07299"/>
<atom elementType="C" id="a32" x3="3.59258" y3="1.15229" z3="-0.57578"/>
<atom elementType="C" id="a33" x3="5.14999" y3="-1.07364" z3="-0.3421"/>
<atom elementType="H" id="a34" x3="3.45878" y3="-2.0836" z3="0.47144"/>
<atom elementType="C" id="a35" x3="4.92241" y3="1.21526" z3="-0.99651"/>
<atom elementType="C" id="a36" x3="5.72067" y3="0.07792" z3="-0.88171"/>
<atom elementType="H" id="a37" x3="5.34917" y3="2.13545" z3="-1.39818"/>
<atom elementType="H" id="a38" x3="6.76427" y3="0.07031" z3="-1.19136"/>
<atom elementType="N" id="a39" x3="5.98838" y3="-2.28562" z3="-0.2172"/>
<atom elementType="O" id="a40" x3="5.46125" y3="-3.28823" z3="0.24028"/>
<atom elementType="O" id="a41" x3="7.14872" y3="-2.20976" z3="-0.58218"/>
<atom elementType="C" id="a42" x3="-1.58654" y3="0.42179" z3="0.28051"/>
<atom elementType="H" id="a43" x3="-1.89961" y3="0.93196" z3="1.19221"/>
<atom elementType="C" id="a44" x3="-1.90555" y3="-1.05129" z3="0.42162"/>
<atom elementType="O" id="a45" x3="-1.8394" y3="-1.73569" z3="1.43327"/>
<atom elementType="N" id="a46" x3="-2.39408" y3="-1.47595" z3="-0.77886"/>
<atom elementType="H" id="a47" x3="-0.57541" y3="0.87392" z3="0.07111"/>
<atom elementType="C" id="a48" x3="-2.3532" y3="0.89364" z3="-0.98074"/>
<atom elementType="H" id="a49" x3="-1.72681" y3="1.57186" z3="-1.57658"/>
<atom elementType="C" id="a50" x3="-3.58293" y3="1.63316" z3="-0.52188"/>
<atom elementType="C" id="a51" x3="-4.65482" y3="0.92328" z3="0.03484"/>
<atom elementType="C" id="a52" x3="-3.58655" y3="3.0325" z3="-0.46457"/>
<atom elementType="C" id="a53" x3="-5.69453" y3="1.59871" z3="0.67049"/>
<atom elementType="H" id="a54" x3="-4.67646" y3="-0.16601" z3="0.00108"/>
<atom elementType="C" id="a55" x3="-4.62931" y3="3.7107" z3="0.17166"/>
<atom elementType="H" id="a56" x3="-2.75722" y3="3.59441" z3="-0.90246"/>
<atom elementType="C" id="a57" x3="-5.67901" y3="2.9941" z3="0.7526"/>
<atom elementType="H" id="a58" x3="-6.51665" y3="1.02834" z3="1.10848"/>
<atom elementType="H" id="a59" x3="-4.62238" y3="4.80249" z3="0.2169"/>
<atom elementType="H" id="a60" x3="-6.48905" y3="3.5227" z3="1.25982"/>
<atom elementType="C" id="a61" x3="-2.99767" y3="-2.79249" z3="-0.92689"/>
<atom elementType="H" id="a62" x3="-2.76535" y3="-3.17245" z3="-1.93394"/>
<atom elementType="H" id="a63" x3="-2.51141" y3="-3.44342" z3="-0.18806"/>
<atom elementType="C" id="a64" x3="-4.49288" y3="-2.74582" z3="-0.70143"/>
<atom elementType="C" id="a65" x3="-5.37968" y3="-2.70059" z3="-1.78374"/>
<atom elementType="C" id="a66" x3="-5.00168" y3="-2.66497" z3="0.60528"/>
<atom elementType="C" id="a67" x3="-6.75571" y3="-2.57475" z3="-1.57101"/>
<atom elementType="H" id="a68" x3="-4.99242" y3="-2.77216" z3="-2.80421"/>
<atom elementType="C" id="a69" x3="-6.37571" y3="-2.54097" z3="0.81818"/>
<atom elementType="H" id="a70" x3="-4.3092" y3="-2.68872" z3="1.44963"/>
<atom elementType="C" id="a71" x3="-7.25518" y3="-2.49332" z3="-0.26948"/>
<atom elementType="H" id="a72" x3="-7.4382" y3="-2.54384" z3="-2.42324"/>
<atom elementType="H" id="a73" x3="-6.76442" y3="-2.48594" z3="1.83772"/>
<atom elementType="H" id="a74" x3="-8.33029" y3="-2.39916" z3="-0.10105"/>
<atom elementType="Cl" id="a75" x3="-0.89531" y3="3.16314" z3="1.80436"/>
<atom elementType="C" id="a76" x3="0.8415" y3="-0.92628" z3="-4.08274"/>
<atom elementType="H" id="a77" x3="1.73049" y3="-1.05711" z3="-4.71354"/>
<atom elementType="H" id="a78" x3="-0.05352" y3="-0.88578" z3="-4.71836"/>
<atom elementType="C" id="a79" x3="0.94962" y3="0.25337" z3="-3.08334"/>
<atom elementType="H" id="a80" x3="0.16131" y3="1.00928" z3="-3.21904"/>
<atom elementType="H" id="a81" x3="1.92186" y3="0.76821" z3="-3.12917"/>
<atom elementType="C" id="a82" x3="1.20154" y3="-0.60176" z3="4.61836"/>
<atom elementType="H" id="a83" x3="0.29437" y3="-0.54311" z3="5.23569"/>
<atom elementType="H" id="a84" x3="2.08479" y3="-0.65461" z3="5.2677"/>
<atom elementType="C" id="a85" x3="1.27856" y3="0.50035" z3="3.53181"/>
<atom elementType="H" id="a86" x3="2.25283" y3="1.01303" z3="3.50081"/>
<atom elementType="H" id="a87" x3="0.49855" y3="1.26733" z3="3.63596"/>
<atom elementType="C" id="a88" x3="-2.60218" y3="-0.42136" z3="-1.75684"/>
<atom elementType="H" id="a89" x3="-3.62517" y3="-0.46633" z3="-2.15977"/>
<atom elementType="H" id="a90" x3="-1.90511" y3="-0.53511" z3="-2.60545"/>
</atomArray>
<bondArray/>
<formula concise="C41H35ClN7O5Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">807.0056000000006</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/41C.Cl.7N.5O.Ru.35H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;42;44;48;50;51;52;53;55;57;61;64;65;66;67;69;71;76;79;82;85;88;75;2;11;14;27;28;39;46;13;16;40;41;45;1;8;9;10;22;24;25;26;34;37;38;43;47;49;54;56;58;59;60;62;63;68;70;72;73;74;77;78;80;81;83;84;86;87;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9872,.1385,.2379;.834,-1.8816,.3166;.731,-2.5864,-.828;.9095,-2.4985,1.5111;.6939,-3.9816,-.8153;.8861,-3.8898,1.6049;.7736,-4.6314,.4225;.6203,-4.5362,-1.751;.9542,-4.3717,2.5803;.7553,-5.7215,.4652;1.0889,-.2462,2.2843;1.0369,-1.5094,2.5825;1.1331,-1.8472,3.8598;.8121,-.3981,-1.7782;.7357,-1.6804,-1.9756;.7267,-2.1076,-3.2321;1.8561,4.2793,-.8433;-.1341,4.003,.505;2.9651,3.5268,-1.1287;1.46,5.6085,-1.163;-.5104,5.2762,.1989;3.8654,3.7963,-1.669;.2694,6.0823,-.6938;2.1262,6.2168,-1.7759;-1.3733,5.6955,.7152;-.0665,7.0923,-.9319;.9759,3.4204,-.109;2.7289,2.2703,-.6168;1.4866,2.1345,-.0385;2.9892,-.0105,-.0428;3.8154,-1.1352,.073;3.5926,1.1523,-.5758;5.15,-1.0736,-.3421;3.4588,-2.0836,.4714;4.9224,1.2153,-.9965;5.7207,.0779,-.8817;5.3492,2.1355,-1.3982;6.7643,.0703,-1.1914;5.9884,-2.2856,-.2172;5.4612,-3.2882,.2403;7.1487,-2.2098,-.5822;-1.5865,.4218,.2805;-1.8996,.932,1.1922;-1.9056,-1.0513,.4216;-1.8394,-1.7357,1.4333;-2.3941,-1.476,-.7789;-.5754,.8739,.0711;-2.3532,.8936,-.9807;-1.7268,1.5719,-1.5766;-3.5829,1.6332,-.5219;-4.6548,.9233,.0348;-3.5865,3.0325,-.4646;-5.6945,1.5987,.6705;-4.6765,-.166,.0011;-4.6293,3.7107,.1717;-2.7572,3.5944,-.9025;-5.679,2.9941,.7526;-6.5167,1.0283,1.1085;-4.6224,4.8025,.2169;-6.489,3.5227,1.2598;-2.9977,-2.7925,-.9269;-2.7654,-3.1724,-1.9339;-2.5114,-3.4434,-.1881;-4.4929,-2.7458,-.7014;-5.3797,-2.7006,-1.7837;-5.0017,-2.665,.6053;-6.7557,-2.5747,-1.571;-4.9924,-2.7722,-2.8042;-6.3757,-2.541,.8182;-4.3092,-2.6887,1.4496;-7.2552,-2.4933,-.2695;-7.4382,-2.5438,-2.4232;-6.7644,-2.4859,1.8377;-8.3303,-2.3992,-.1011;-.8953,3.1631,1.8044;.8415,-.9263,-4.0827;1.7305,-1.0571,-4.7135;-.0535,-.8858,-4.7184;.9496,.2534,-3.0833;.1613,1.0093,-3.219;1.9219,.7682,-3.1292;1.2015,-.6018,4.6184;.2944,-.5431,5.2357;2.0848,-.6546,5.2677;1.2786,.5003,3.5318;2.2528,1.013,3.5008;.4985,1.2673,3.636;-2.6022,-.4214,-1.7568;-3.6252,-.4663,-2.1598;-1.9051,-.5351,-2.6054;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=ru_truncated_ts1_27_irc_product.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 42 44 44 46 46 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 61 64 64 65 65 66 66 67 67 69 69 71 76 76 76 79 79 82 82 82 85 85 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">2 11 14 29 30 47 3 4 5 15 6 12 7 8 7 9 10 12 85 13 82 15 79 16 76 19 20 27 21 27 75 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 48 45 46 61 88 49 50 88 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 70 71 72 71 73 74 77 78 79 80 81 83 84 85 86 87 89 90</array>
<array dataType="xsd:double" dictRef="cc:distance" size="101">2.0275 2.0848 2.0936 2.0759 2.0271 1.735 1.3481 1.3466 1.3958 1.4621 1.3947 1.4637 1.4003 1.0902 1.4002 1.0901 1.0911 1.299 1.4662 1.3247 1.4599 1.2997 1.4651 1.3272 1.4603 1.3702 1.4233 1.4323 1.3625 1.3959 1.7243 1.084 1.3772 1.3646 1.0906 1.4334 1.0895 1.0907 1.3854 1.377 1.4133 1.4003 1.4143 1.399 1.0888 1.3962 1.3939 1.479 1.3943 1.091 1.0886 1.2216 1.2187 1.0906 1.5138 1.1272 1.5496 1.2232 1.3639 1.4558 1.4532 1.0988 1.5065 1.5471 1.401 1.4005 1.3933 1.09 1.3972 1.0933 1.3979 1.0923 1.3974 1.0928 1.0922 1.1011 1.0982 1.5128 1.4 1.4046 1.3981 1.0938 1.3959 1.0922 1.3965 1.0923 1.3996 1.0925 1.0923 1.0979 1.0985 1.5499 1.1006 1.1011 1.0989 1.0975 1.5496 1.1014 1.0989 1.1004 1.1041</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="185">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="185">2 2 2 2 11 11 11 11 14 14 14 29 29 30 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 43 44 44 47 42 42 45 44 44 61 1 42 42 42 49 49 50 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 46 46 46 62 62 63 61 61 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 16 16 16 77 77 78 14 14 14 76 76 80 13 13 13 83 83 84 11 11 11 82 82 86 46 46 46 48 48 89</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="185">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 42 42 42 44 44 44 46 46 46 47 48 48 48 48 48 48 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 76 76 76 76 76 76 79 79 79 79 79 79 82 82 82 82 82 82 85 85 85 85 85 85 88 88 88 88 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="185">11 14 30 47 14 29 30 47 29 30 47 30 47 47 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 85 85 11 13 13 82 15 79 79 14 16 16 76 20 27 27 27 75 75 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 47 48 47 48 48 45 46 46 61 88 88 42 49 50 88 50 88 88 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 62 63 64 63 64 64 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 77 78 79 78 79 79 76 80 81 80 81 81 83 84 85 84 85 85 82 86 87 86 87 87 48 89 90 89 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="185">77.3892 77.0384 90.386 110.9771 154.4275 107.2398 94.2542 102.502 97.9535 86.0105 86.604 79.3192 78.2507 155.141 119.5844 119.1249 121.1939 121.1254 110.0133 128.7974 121.0462 110.1584 128.7848 118.0581 120.1668 121.7684 118.2258 120.0074 121.7668 120.3489 119.8191 119.8304 113.7586 138.3798 107.7581 119.5103 122.6698 117.8022 106.6715 113.8301 137.3912 107.9953 119.4941 122.9319 117.5012 106.8902 133.7296 105.9532 120.2741 120.7133 120.1694 118.6377 129.7573 106.5493 123.6714 119.3302 118.4961 122.1733 121.0109 118.1547 120.6365 119.5696 121.0092 119.2858 117.6394 110.8654 131.1537 113.6244 128.8853 117.4575 144.1454 111.5766 102.6882 129.0722 114.3974 116.0922 120.1956 122.455 117.3464 113.6176 122.5202 123.846 122.804 118.6633 118.5293 118.9283 121.4369 119.6297 118.1243 119.7909 122.083 117.3592 117.6069 125.0333 108.4678 103.0117 113.3244 126.6302 105.5403 99.8152 127.6009 107.2429 124.9684 121.3041 114.6882 121.9004 128.3167 110.3204 107.7834 103.2448 109.117 110.142 116.0182 119.7896 120.3334 119.2112 120.4366 120.613 118.9311 120.3689 119.6818 119.9368 120.16 119.437 120.4019 120.0662 119.9408 119.9929 119.7223 120.1426 120.1322 108.5161 106.5006 111.5131 108.502 110.8221 110.8327 120.7871 119.897 119.203 120.5802 119.6619 119.7563 120.235 119.2254 120.5359 119.9409 119.922 120.1367 120.201 119.8025 119.9958 119.8396 120.0524 120.1068 107.5756 107.6263 104.219 109.3711 113.8726 113.6966 103.2642 110.3637 109.1381 113.1599 112.995 107.8292 107.3836 107.7007 104.1673 109.5461 113.3909 114.1482 103.182 109.1184 110.1332 113.2528 113.2461 107.799 104.8433 110.4802 110.6151 111.5939 111.8107 107.5347</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="2">A186 A187</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">29 29</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">184.629</scalar>
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<scalar dataType="xsd:double" dictRef="g:lll">169.5676</scalar>
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="306">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="306">11 11 14 14 30 30 47 47 2 2 14 14 29 29 30 30 47 47 2 2 11 11 29 29 30 30 47 47 11 11 14 14 30 30 47 47 2 2 11 11 14 14 29 29 47 47 2 11 14 29 30 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 85 85 1 1 1 12 12 12 4 11 12 12 12 1 1 79 79 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 75 75 21 21 75 75 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 43 43 47 47 48 48 43 44 48 43 43 43 44 44 44 47 47 47 42 42 45 45 44 44 44 88 88 88 44 44 44 61 61 61 42 42 49 49 88 88 42 42 42 49 49 49 50 50 50 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 46 46 62 62 63 63 61 61 66 66 61 61 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 16 16 16 77 77 77 78 78 78 13 13 13 83 83 83 84 84 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="306">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 76 76 76 76 76 76 76 76 76 82 82 82 82 82 82 82 82 82</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="306">2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 47 47 47 47 47 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 85 85 85 85 85 85 13 13 82 82 82 15 15 15 15 79 79 79 79 79 79 16 16 76 76 76 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 44 44 47 47 47 48 48 48 48 48 48 48 48 48 46 46 46 46 61 61 61 61 61 61 88 88 88 88 88 88 50 50 50 50 50 50 88 88 88 88 88 88 88 88 88 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 79 79 79 79 79 79 79 79 79 85 85 85 85 85 85 85 85 85</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="306">3 4 3 4 3 4 3 4 12 85 12 85 12 85 12 85 12 85 15 79 15 79 15 79 15 79 15 79 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 31 32 42 42 42 42 42 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 82 86 87 82 86 87 82 82 83 84 85 3 16 3 16 76 80 81 76 80 81 76 76 77 78 79 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 45 46 1 1 1 49 50 88 49 50 88 49 50 88 61 88 61 88 62 63 64 62 63 64 48 89 90 48 89 90 51 52 51 52 51 52 46 89 90 46 89 90 46 89 90 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 65 66 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 14 80 81 14 80 81 14 80 81 11 86 87 11 86 87 11 86 87</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="306">-178.7387 -2.2717 1.3513 177.8182 -84.4655 92.0014 82.5305 -101.0026 1.3316 177.0218 1.5347 177.2249 -168.2359 7.4543 -88.1114 87.5788 110.3667 -73.943 -1.7829 -170.0331 -1.9862 -170.2364 168.1528 -0.0974 89.5339 -78.7163 -114.2194 77.5304 -89.9038 108.2055 94.5354 -67.3553 178.9206 17.03 9.7076 -152.1831 -10.5785 161.4367 66.8044 -121.1804 -87.557 84.4582 173.5666 -14.4182 -160.5923 11.423 18.0366 -63.0762 92.7651 -168.3807 165.6753 176.6327 -0.7055 0.2408 -177.0974 -176.2879 2.6277 0.1203 179.0359 -0.3153 -179.3937 176.4751 -2.6034 -0.9639 175.8538 -178.04 -1.2223 -0.386 179.6422 -179.0801 0.9482 -1.4078 -179.8418 177.4003 -1.0337 0.0392 -179.5097 179.102 -0.4468 0.2999 179.8487 -179.7289 -0.1801 -0.3718 178.138 -177.3675 1.1423 179.4693 -59.8448 58.2972 -4.6723 116.0136 -125.8444 -178.2948 3.2458 114.7251 -127.3757 -5.8109 2.0643 -174.9246 173.7298 -3.2591 172.3099 -66.4577 51.8694 3.6048 124.8372 -116.8357 -175.6389 1.2383 122.4216 -119.8226 1.21 2.385 -175.9301 179.9063 1.5912 -178.7965 0.9852 3.9632 -176.2551 169.2805 -4.7589 -12.7932 173.1673 -4.0776 -178.9976 167.8694 -7.0506 12.7678 -174.6367 -159.3004 13.2951 2.0941 -175.7459 -176.3496 5.8105 4.9975 -179.2624 -174.7758 0.9642 -5.1676 179.0185 169.6265 -6.1874 -157.0343 5.7311 29.9836 -167.2511 164.3923 -4.8521 -17.5025 173.2531 -176.4823 4.9292 5.748 -172.8405 171.135 -8.2229 -0.7673 179.8748 9.4285 -172.0045 -177.4683 1.0987 -0.062 -179.3817 179.328 0.0083 177.8833 -1.287 -0.5595 -179.7299 0.6311 -179.8331 179.9517 -0.5126 0.395 -179.8628 -178.9541 0.7881 -0.3216 -179.8461 178.8641 -0.6604 -36.0734 139.1007 86.8893 -97.9366 -157.8186 17.3554 108.05 -17.1854 -135.0532 102.7954 -16.252 -139.5334 -138.6528 102.2997 -20.9817 -6.0747 -125.1221 111.5965 -170.0904 -6.3 5.2441 169.0346 -146.0222 -29.3911 91.6368 51.3608 167.9918 -70.9802 -7.4589 -127.817 113.2287 156.2245 35.8664 -83.0879 -72.3235 98.2526 167.8645 -21.5594 42.7832 -146.6406 17.319 136.9347 -102.5741 135.1152 -105.2691 15.2221 -100.3292 19.2865 139.7777 168.9366 -9.4509 -1.7455 179.867 -168.941 9.7745 1.6893 -179.5952 0.2868 -179.3296 178.7012 -0.9153 -0.1769 179.6751 -178.8891 0.9629 1.242 -179.3772 -179.1453 0.2355 -1.2956 179.3235 178.8525 -0.5284 98.9488 -77.1583 -22.056 161.8368 -142.585 41.3079 -176.0496 4.4238 0.0842 -179.4424 176.1645 -3.1379 -0.0044 -179.3067 -0.0127 -179.7994 179.5134 -0.2733 -0.1469 179.5579 179.1462 -1.1489 -0.1387 -179.7447 179.6475 0.0415 0.2185 179.8243 -179.4857 0.1201 -2.8508 -122.1711 114.9205 -119.7739 120.9059 -2.0026 114.0438 -5.2764 -128.1849 6.2673 -111.5572 125.3036 -110.1509 132.0245 8.8854 123.45 5.6255 -117.5137</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1025</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">966</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1672</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1025</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8757.0126918026</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">90</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">T</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 68 out of a maximum of 540</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="264">0.00008 0.00056 0.00150 0.00197 0.00227 0.00441 0.00481 0.00516 0.00591 0.00639 0.00650 0.00677 0.00809 0.00921 0.00946 0.01002 0.01033 0.01264 0.01343 0.01375 0.01503 0.01552 0.01590 0.01649 0.01677 0.01696 0.01715 0.01736 0.01798 0.01875 0.01886 0.01926 0.01943 0.02000 0.02033 0.02044 0.02065 0.02072 0.02082 0.02094 0.02100 0.02103 0.02109 0.02111 0.02112 0.02114 0.02117 0.02119 0.02121 0.02124 0.02125 0.02125 0.02128 0.02136 0.02139 0.02141 0.02146 0.02152 0.02157 0.02168 0.02171 0.02183 0.02227 0.02249 0.02261 0.02299 0.02368 0.02758 0.03040 0.03439 0.03695 0.04072 0.04171 0.04377 0.04549 0.04561 0.04803 0.04873 0.04933 0.05156 0.05235 0.05293 0.05297 0.05524 0.05645 0.05670 0.05989 0.06121 0.06510 0.06856 0.07604 0.08451 0.08464 0.08566 0.09013 0.09028 0.09186 0.09837 0.11148 0.11198 0.11213 0.11220 0.12016 0.12817 0.13162 0.13225 0.14237 0.14578 0.15162 0.15929 0.15969 0.15993 0.15996 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16003 0.16012 0.16021 0.16087 0.17133 0.17797 0.18810 0.19088 0.20325 0.21306 0.21979 0.21999 0.22002 0.22005 0.22078 0.22344 0.22512 0.22641 0.22735 0.22776 0.23378 0.23441 0.23482 0.23654 0.23670 0.23904 0.24022 0.24339 0.24485 0.24706 0.24775 0.24789 0.24853 0.24882 0.24940 0.25003 0.25047 0.25266 0.25363 0.26160 0.26325 0.27108 0.27154 0.27215 0.27423 0.27878 0.29457 0.30264 0.31111 0.31520 0.32492 0.33309 0.33497 0.33526 0.33566 0.33601 0.33633 0.33660 0.33789 0.33825 0.33852 0.33903 0.33910 0.33942 0.33956 0.34246 0.34375 0.34390 0.34453 0.34496 0.34500 0.34524 0.34549 0.34552 0.34553 0.34556 0.34562 0.34683 0.34702 0.34729 0.34740 0.34787 0.34792 0.34805 0.34869 0.34977 0.35002 0.35166 0.35203 0.35514 0.35926 0.36069 0.36430 0.36570 0.36631 0.38507 0.38854 0.39751 0.40448 0.40664 0.41562 0.41688 0.41809 0.41932 0.42043 0.42276 0.42318 0.44235 0.45026 0.45268 0.45433 0.45496 0.45685 0.45692 0.45773 0.45933 0.46015 0.46025 0.46179 0.46187 0.46440 0.46453 0.46612 0.46810 0.48410 0.48859 0.49358 0.50401 0.50729 0.51733 0.51860 0.56029 0.56588 0.60202 0.60662 0.86092 0.94074 0.94767 0.96267</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">0.00029032 0.00000012</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000017</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="594">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="594">3.86564 3.93230 3.95359 3.79765 3.77615 4.81427 2.54713 2.54628 2.63617 2.76345 2.63508 2.76646 2.64450 2.05951 2.64437 2.05980 2.06144 2.46204 2.77267 2.50236 2.75882 2.46029 2.77252 2.50993 2.75965 2.59712 2.69308 2.69914 2.56794 2.61632 3.27333 2.04911 2.61517 2.58161 2.06087 2.71761 2.05843 2.06147 2.59179 2.59490 2.66701 2.64305 2.68777 2.64137 2.05512 2.63624 2.63356 2.79331 2.63775 2.06236 2.05718 2.30960 2.30232 2.07423 2.87064 2.08519 2.92096 2.30389 2.58275 2.75039 2.74340 2.07450 2.86553 2.93039 2.65298 2.64820 2.63817 2.06237 2.64102 2.06684 2.64170 2.06436 2.63994 2.06467 2.06406 2.08180 2.07544 2.85863 2.64487 2.65335 2.64308 2.06704 2.63710 2.06549 2.63889 2.06419 2.64503 2.06447 2.06414 2.07611 2.07416 2.92875 2.08103 2.07881 2.07637 2.07427 2.92865 2.08090 2.07876 2.07924 2.08713 1.34303 1.33881 1.59406 1.24657 2.67868 1.79455 1.63659 1.53573 1.80949 1.56863 1.40992 1.38727 2.05557 2.82440 2.08321 2.07990 2.11327 2.11359 1.91647 2.25279 2.11503 1.91700 2.25073 2.06168 2.09736 2.12415 2.06098 2.09785 2.12434 2.10163 2.09103 2.09052 1.99469 2.40442 1.88163 2.08641 2.14475 2.05188 1.86694 1.99095 2.40608 1.88282 2.08885 2.14383 2.05048 1.86567 2.36505 1.84598 2.07215 2.10701 2.15062 2.02543 2.26703 1.85800 2.15816 2.08449 2.07323 2.12545 2.09264 2.08001 2.11049 2.10818 2.10291 2.07206 2.10154 1.94191 2.23960 1.97293 2.29479 2.01520 2.45107 2.02620 1.80588 2.23078 2.01999 2.03220 2.09585 2.14157 2.04577 1.97535 2.15603 2.15178 2.14456 2.06375 2.07487 2.07942 2.11283 2.09094 2.06256 2.09067 2.12995 2.04890 2.05194 2.18234 1.92916 1.87395 1.99036 1.87039 1.84011 1.95690 2.21434 1.87379 2.19422 2.13761 1.99860 2.13166 2.90485 1.92421 1.94909 1.80350 1.88941 1.91654 1.98027 2.11773 2.09266 2.07209 2.10392 2.10426 2.07499 2.10826 2.08470 2.09022 2.09969 2.08421 2.09928 2.09556 2.09173 2.09588 2.08684 2.09855 2.09779 1.89806 1.85449 1.94216 1.89687 1.94085 1.92877 2.11706 2.08317 2.08041 2.10336 2.08857 2.09125 2.10036 2.08186 2.10090 2.09412 2.09283 2.09624 2.09651 2.09173 2.09493 2.09159 2.09558 2.09600 1.87568 1.87971 1.81816 1.90950 1.98168 1.99076 1.80391 1.91629 1.91199 1.97623 1.97090 1.88302 1.87502 1.87902 1.81813 1.91001 1.98197 1.99116 1.80214 1.90656 1.92023 1.97458 1.97407 1.88450 1.83006 1.93316 1.92716 1.95094 1.95118 1.87240 3.13757 2.97681 -3.09460 -0.07669 0.10143 3.11934 -1.46165 1.55627 1.57784 -1.68743 0.04868 3.10309 0.16754 -3.06123 -2.92813 0.12628 -1.53077 1.52364 1.29471 -1.93407 -0.07320 -3.11299 -0.19217 3.05122 2.90333 -0.13646 1.52201 -1.51778 -1.34633 1.89706 -1.50243 1.62835 1.66026 -1.49214 -3.09958 0.03121 0.14767 -3.00474 0.00222 3.12080 1.34625 -1.81835 -1.33647 1.78211 3.13266 -0.03195 -0.31274 2.80584 -0.89418 -2.23642 0.48425 2.24136 -0.56135 3.01111 -0.10515 -0.00438 -3.12064 -3.02798 0.08518 -0.01227 3.10090 0.01691 -3.12430 3.12780 -0.01341 0.03745 -3.11156 -3.07621 0.05798 0.01540 -3.13156 -3.09180 0.04443 -0.04071 3.11980 3.06961 -0.05307 -0.01322 3.13335 3.12797 -0.00864 -0.00238 3.13424 -3.13852 -0.00191 -0.01978 3.10390 -3.09986 0.02382 -3.12424 -1.01857 1.04721 -0.06610 2.03957 -2.17784 -3.12626 0.03390 2.03576 -2.19191 -0.07179 0.04279 -3.09179 3.11268 -0.02190 3.01220 -1.15767 0.90722 -0.03174 2.08157 -2.13672 -3.06557 0.06877 2.02722 -2.20034 -0.08034 0.00514 -3.13615 -3.13868 0.00322 -3.13313 0.00657 0.01091 -3.13258 3.11533 -0.00991 -0.02805 3.12990 -0.00607 -3.13756 3.11786 -0.01363 0.02568 -3.13534 -3.09946 0.02271 0.00442 -3.11063 -3.13689 0.03124 0.00832 -3.14158 -3.13132 0.00197 -0.01126 3.13849 3.12005 -0.01339 -3.13948 0.01210 0.02009 -3.11152 3.13846 -0.01021 -0.02516 3.10936 3.11271 -0.02292 -0.00183 -3.13746 3.11579 -0.02627 -0.00265 3.13847 0.02809 -3.11945 -3.13381 0.00184 0.00176 -3.13715 -3.13939 0.00488 3.13504 -0.00545 0.00001 -3.14048 0.00017 3.14093 3.13907 -0.00336 0.01038 -3.13296 -3.12864 0.01120 -0.00103 3.14141 3.13947 -0.00127 -0.73259 2.45123 1.30423 -1.79514 -2.89132 0.29250 2.77411 0.70123 -1.30982 1.74879 -0.35243 -2.48711 -2.41495 1.76702 -0.36767 -0.38554 -2.48676 1.66174 -3.04725 -0.08925 0.13595 3.09395 -2.43306 -0.39400 1.70642 0.90598 2.94504 -1.23773 -0.15119 -2.25844 1.95316 2.80750 0.70025 -1.37133 -1.31041 1.79034 2.85131 -0.33113 0.71934 -2.46310 0.31601 2.41146 -1.77237 2.36866 -1.81906 0.28029 -1.79770 0.29775 2.39711 3.10506 -0.04082 0.00385 3.14115 -3.10500 0.03800 -0.00319 3.13981 -0.00243 3.13605 -3.13981 -0.00132 0.00110 -3.13469 3.14128 0.00549 0.00028 3.13827 -3.13818 -0.00018 0.00039 -3.13761 3.13616 -0.00183 1.75636 -1.30797 -0.36256 2.85629 -2.47082 0.74803 -3.05866 0.08419 0.00579 -3.13454 3.06073 -0.06880 -0.00524 -3.13477 -0.00054 3.14146 3.13979 -0.00140 -0.00055 3.13759 3.12885 -0.01620 -0.00530 -3.14042 3.13588 0.00076 0.00585 3.14097 -3.13228 0.00284 0.06722 -2.00501 2.13164 -1.96781 2.24314 0.09661 2.11171 0.03947 -2.10706 0.08225 -1.97643 2.15703 -1.95212 2.27238 0.12266 2.12608 0.06740 -2.08232</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">0.000068 0.000004 0.001564 0.000290</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">-1.333119e-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="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 42 44 44 46 46 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 61 64 64 65 65 66 66 67 67 69 69 71 76 76 76 79 79 82 82 82 85 85 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">2 11 14 29 30 47 3 4 5 15 6 12 7 8 7 9 10 12 85 13 82 15 79 16 76 19 20 27 21 27 75 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 48 45 46 61 88 49 50 88 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 70 71 72 71 73 74 77 78 79 80 81 83 84 85 86 87 89 90</array>
<array dataType="xsd:double" dictRef="cc:distance" size="101">2.0456 2.0809 2.0921 2.0096 1.9983 2.5475 1.3479 1.3474 1.395 1.4624 1.3944 1.4639 1.3994 1.0898 1.3993 1.09 1.0909 1.3029 1.4672 1.3242 1.4599 1.3019 1.4672 1.3282 1.4603 1.3743 1.4251 1.4283 1.3589 1.3845 1.7322 1.0843 1.3839 1.3661 1.0906 1.4381 1.0893 1.0909 1.3715 1.3732 1.4113 1.3986 1.4223 1.3978 1.0875 1.395 1.3936 1.4782 1.3958 1.0914 1.0886 1.2222 1.2183 1.0976 1.5191 1.1034 1.5457 1.2192 1.3667 1.4554 1.4517 1.0978 1.5164 1.5507 1.4039 1.4014 1.3961 1.0914 1.3976 1.0937 1.3979 1.0924 1.397 1.0926 1.0923 1.1016 1.0983 1.5127 1.3996 1.4041 1.3987 1.0938 1.3955 1.093 1.3964 1.0923 1.3997 1.0925 1.0923 1.0986 1.0976 1.5498 1.1012 1.1001 1.0988 1.0977 1.5498 1.1012 1.1 1.1003 1.1045</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="185">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="185">2 2 2 2 11 11 11 11 14 14 14 29 29 30 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 43 44 44 47 42 42 45 44 44 61 1 42 42 42 49 49 50 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 46 46 46 62 62 63 61 61 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 16 16 16 77 77 78 14 14 14 76 76 80 13 13 13 83 83 84 11 11 11 82 82 86 46 46 46 48 48 89</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="185">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 42 42 42 44 44 44 46 46 46 47 48 48 48 48 48 48 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 76 76 76 76 76 76 79 79 79 79 79 79 82 82 82 82 82 82 85 85 85 85 85 85 88 88 88 88 88 88</array>
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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</module>
<module cmlx:templateRef="l50X">
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</module>
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<module dictRef="cc:finalization" id="finalization">
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<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT355754.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-18T12:15:26.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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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 C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<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>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="90">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="90">0.047763 -0.240333 0.120760 0.125408 0.018571 0.033377 0.093403 0.021309 0.024730 0.029914 -0.319874 0.241313 -0.275030 -0.311675 0.226963 -0.286593 0.141241 0.113604 0.014421 0.023535 0.019118 0.028282 0.046958 0.014932 0.018203 0.025242 -0.161520 -0.133862 0.133354 0.078893 -0.149191 0.181135 0.218884 0.003860 -0.061036 -0.041797 -0.016106 0.016499 0.229140 -0.242003 -0.224892 0.098725 0.041055 0.109336 -0.263232 -0.359871 0.060852 -0.098519 -0.016874 0.046644 -0.028542 -0.028981 0.032188 -0.009790 0.026496 -0.043105 0.025081 -0.008769 -0.009546 -0.002511 0.267165 -0.003965 0.025637 -0.078140 -0.003117 -0.005851 0.024042 -0.027020 0.021096 -0.002706 0.024433 -0.002988 -0.002063 0.001100 -0.019578 0.191952 0.062648 0.060594 0.116978 0.058029 0.065913 0.196806 0.060300 0.061824 0.119412 0.065631 0.055771 0.255411 0.034934 -0.021784</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2758 7.5966 -1.1772</array>
<scalar dataType="xsd:double" dictRef="x:dipole">8.0171</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-271.9448 -291.6863 -283.9688</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">44.4202 9.4083 -3.6111</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5885 -9.1530 -1.4355 44.4202 9.4083 -3.6111</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.2139 293.9834 51.6391 1.2401 209.5175 -11.5061 112.1676 -28.1639 21.5333 -56.9967</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24502.7257 -12439.2975 -4392.6712 982.8494 -242.3419 935.6669 -345.4447 409.5895 160.4188 -7117.3941 -5152.2838 -3130.7843 -106.9396 -138.8035 66.8872</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<property dictRef="cc:virtualorbs">
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<array dataType="xsd:string" dictRef="g:symbol" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 42 44 44 46 46 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 61 64 64 65 65 66 66 67 67 69 69 71 76 76 76 79 79 82 82 82 85 85 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">2 11 14 29 30 47 3 4 5 15 6 12 7 8 7 9 10 12 85 13 82 15 79 16 76 19 20 27 21 27 75 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 48 45 46 61 88 49 50 88 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 70 71 72 71 73 74 77 78 79 80 81 83 84 85 86 87 89 90</array>
<array dataType="xsd:double" dictRef="cc:distance" size="101">2.0456 2.0809 2.0921 2.0096 1.9983 2.5475 1.3479 1.3474 1.395 1.4624 1.3944 1.4639 1.3994 1.0898 1.3993 1.09 1.0909 1.3029 1.4672 1.3242 1.4599 1.3019 1.4672 1.3282 1.4603 1.3743 1.4251 1.4283 1.3589 1.3845 1.7322 1.0843 1.3839 1.3661 1.0906 1.4381 1.0893 1.0909 1.3715 1.3732 1.4113 1.3986 1.4223 1.3978 1.0875 1.395 1.3936 1.4782 1.3958 1.0914 1.0886 1.2222 1.2183 1.0976 1.5191 1.1034 1.5457 1.2192 1.3667 1.4554 1.4517 1.0978 1.5164 1.5507 1.4039 1.4014 1.3961 1.0914 1.3976 1.0937 1.3979 1.0924 1.397 1.0926 1.0923 1.1016 1.0983 1.5127 1.3996 1.4041 1.3987 1.0938 1.3955 1.093 1.3964 1.0923 1.3997 1.0925 1.0923 1.0986 1.0976 1.5498 1.1012 1.1001 1.0988 1.0977 1.5498 1.1012 1.1 1.1003 1.1045</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="101">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="185">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="185">2 2 2 2 11 11 11 11 14 14 14 29 29 30 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 43 44 44 47 42 42 45 44 44 61 1 42 42 42 49 49 50 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 46 46 46 62 62 63 61 61 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 16 16 16 77 77 78 14 14 14 76 76 80 13 13 13 83 83 84 11 11 11 82 82 86 46 46 46 48 48 89</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="185">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 42 42 42 44 44 44 46 46 46 47 48 48 48 48 48 48 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 76 76 76 76 76 76 79 79 79 79 79 79 82 82 82 82 82 82 85 85 85 85 85 85 88 88 88 88 88 88</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="185">11 14 30 47 14 29 30 47 29 30 47 30 47 47 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 85 85 11 13 13 82 15 79 79 14 16 16 76 20 27 27 27 75 75 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 47 48 47 48 48 45 46 46 61 88 88 42 49 50 88 50 88 88 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 62 63 64 63 64 64 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 77 78 79 78 79 79 76 80 81 80 81 81 83 84 85 84 85 85 82 86 87 86 87 87 48 89 90 89 90 90</array>
<array dataType="xsd:double" dictRef="cc:angle" size="185">76.9491 76.7087 91.3323 71.4312 153.477 102.8232 93.7711 87.9927 103.6727 89.8748 80.7836 79.4841 117.7686 161.8329 119.3582 119.1702 121.0814 121.1 109.806 129.0749 121.1826 109.836 128.9573 118.1253 120.1702 121.7045 118.0854 120.198 121.7159 120.4145 119.8069 119.778 114.2881 137.7617 107.8095 119.5419 122.8855 117.5641 106.9678 114.0721 137.8593 107.8777 119.6829 122.8323 117.4836 106.8951 135.5068 105.7672 118.7259 120.7228 123.2206 116.0494 129.8914 106.4555 123.6531 119.4328 118.7876 121.7795 119.8994 119.1758 120.9222 120.7897 120.4881 118.7205 120.4089 111.2626 128.3206 113.0405 131.4817 115.4623 140.4353 116.0932 103.4696 127.8139 115.7378 116.4362 120.0835 122.7031 117.2134 113.1791 123.5319 123.2881 122.8741 118.2442 118.8815 119.142 121.056 119.8019 118.1758 119.7868 122.0373 117.3937 117.5683 125.0379 110.5335 107.3702 114.0393 107.1675 105.4302 112.119 126.8726 107.36 125.7194 122.4758 114.511 122.1362 166.4364 110.2483 111.6753 103.3321 108.255 109.8104 113.4616 121.3381 119.8994 118.7222 120.5456 120.5655 118.8884 120.7947 119.4446 119.7607 120.3036 119.4163 120.2799 120.0666 119.8473 120.0853 119.567 120.2382 120.1944 108.7513 106.2539 111.2781 108.6827 111.2025 110.5099 121.299 119.3563 119.1988 120.5135 119.6665 119.82 120.3417 119.2819 120.3727 119.9842 119.9104 120.1055 120.1212 119.8476 120.0309 119.8391 120.0679 120.0919 107.4683 107.6998 104.1726 109.4063 113.5417 114.0621 103.3563 109.7951 109.5496 113.229 112.9244 107.8887 107.4308 107.6597 104.171 109.4354 113.5578 114.0859 103.2551 109.2373 110.0216 113.1358 113.1052 107.9737 104.8546 110.7622 110.4184 111.7809 111.7941 107.2806</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="185">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="2">A186 A187</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">29 29</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.7723</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">170.5572</scalar>
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="306">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="306">11 11 14 14 30 30 47 47 2 2 14 14 29 29 30 30 47 47 2 2 11 11 29 29 30 30 47 47 11 11 14 14 30 30 47 47 2 2 11 11 14 14 29 29 47 47 2 11 14 29 30 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 85 85 1 1 1 12 12 12 4 11 12 12 12 1 1 79 79 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 75 75 21 21 75 75 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 43 43 47 47 48 48 43 44 48 43 43 43 44 44 44 47 47 47 42 42 45 45 44 44 44 88 88 88 44 44 44 61 61 61 42 42 49 49 88 88 42 42 42 49 49 49 50 50 50 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 46 46 62 62 63 63 61 61 66 66 61 61 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 16 16 16 77 77 77 78 78 78 13 13 13 83 83 83 84 84 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="306">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 76 76 76 76 76 76 76 76 76 82 82 82 82 82 82 82 82 82</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="306">2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 47 47 47 47 47 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 85 85 85 85 85 85 13 13 82 82 82 15 15 15 15 79 79 79 79 79 79 16 16 76 76 76 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 44 44 47 47 47 48 48 48 48 48 48 48 48 48 46 46 46 46 61 61 61 61 61 61 88 88 88 88 88 88 50 50 50 50 50 50 88 88 88 88 88 88 88 88 88 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 79 79 79 79 79 79 79 79 79 85 85 85 85 85 85 85 85 85</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="306">3 4 3 4 3 4 3 4 12 85 12 85 12 85 12 85 12 85 15 79 15 79 15 79 15 79 15 79 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 31 32 42 42 42 42 42 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 82 86 87 82 86 87 82 82 83 84 85 3 16 3 16 76 80 81 76 80 81 76 76 77 78 79 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 45 46 1 1 1 49 50 88 49 50 88 49 50 88 61 88 61 88 62 63 64 62 63 64 48 89 90 48 89 90 51 52 51 52 51 52 46 89 90 46 89 90 46 89 90 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 65 66 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 14 80 81 14 80 81 14 80 81 11 86 87 11 86 87 11 86 87</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="306">-177.3067 -4.3968 5.8126 178.7225 -83.744 89.1659 90.4043 -96.6858 2.7928 177.7868 9.6036 -175.4024 -167.7643 7.2296 -87.7022 87.2918 74.1926 -110.8134 -4.1938 -178.3648 -11.0113 174.8177 166.3474 -7.8235 87.2047 -86.9663 -77.1468 108.6822 -86.0843 93.3008 95.125 -85.4899 -177.5944 1.7908 8.4613 -172.1536 0.1232 178.8045 77.13 -104.1887 -76.5788 102.1025 179.4862 -1.8325 -17.9345 160.7468 -51.2076 -128.1112 27.7701 128.4428 -32.1263 172.5197 -6.027 -0.2509 -178.7976 -173.4862 4.8823 -0.7022 177.6663 0.9688 -179.0092 179.2075 -0.7705 2.1478 -178.2757 -176.2493 3.3272 0.8814 -179.426 -177.1449 2.5477 -2.331 178.7556 175.8741 -3.0394 -0.7584 179.5287 179.2192 -0.4937 -0.1352 179.5778 -179.8228 -0.1098 -1.137 177.8337 -177.6047 1.366 -178.998 -58.3514 60.009 -3.7901 116.8565 -124.7831 -179.1233 1.9431 116.6371 -125.5901 -4.1157 2.4502 -177.1486 178.3444 -1.2545 172.5856 -66.331 51.9788 -1.8231 119.2604 -122.4299 -175.6409 3.9444 116.144 -126.0767 -4.6093 0.2955 -179.6842 -179.8335 0.1869 -179.5164 0.3742 0.6252 -179.4842 178.4945 -0.5699 -1.6086 179.327 -0.3483 -179.7684 178.6373 -0.7828 1.4734 -179.638 -177.582 1.3066 0.251 -178.2266 -179.7302 1.7921 0.4775 -179.9992 -179.4098 0.1136 -0.646 179.8223 178.7637 -0.7679 -179.8742 0.6937 1.1544 -178.2778 179.8187 -0.584 -1.4444 178.1528 178.3447 -1.3137 -0.1037 -179.762 178.5207 -1.5062 -0.1527 179.8204 1.6104 -178.7303 -179.553 0.1063 0.1013 -179.7451 -179.8734 0.2803 179.6246 -0.3119 0.0003 -179.9362 0.0101 179.9619 179.8555 -0.1927 0.5973 -179.5032 -179.2553 0.6441 -0.0594 179.9899 179.8779 -0.0728 -41.9684 140.4491 74.7351 -102.8474 -165.6548 16.7627 158.9158 40.1462 -75.0777 100.1922 -20.1987 -142.5074 -138.372 101.2371 -21.0716 -22.0949 -142.4858 95.2055 -174.5951 -5.1136 7.7869 177.2683 -139.3992 -22.5694 97.775 51.9131 168.7429 -70.9127 -8.6667 -129.4039 111.9036 160.8545 40.1173 -78.5752 -75.0905 102.5677 163.3586 -18.9832 41.205 -141.1368 18.1117 138.1729 -101.543 135.7194 -104.2195 16.0646 -102.9952 17.0659 137.35 177.9057 -2.3389 0.2206 179.9761 -177.9023 2.1786 -0.1831 179.8978 -0.139 179.6828 -179.8985 -0.0767 0.0631 -179.6039 179.982 0.3149 0.0154 179.8091 -179.8048 -0.0111 0.0225 -179.7714 179.6887 -0.1051 100.6271 -74.9464 -20.779 163.6475 -141.5731 42.8534 -175.2483 4.8236 0.332 -179.596 175.367 -3.9419 -0.3003 -179.6092 -0.0314 179.9922 179.8965 -0.0798 -0.0316 179.7704 179.2698 -0.9283 -0.3037 -179.9325 179.6727 0.0438 0.3351 179.9639 -179.4665 0.1623 3.8579 -114.872 122.1411 -112.7403 128.5297 5.5429 120.9987 2.2687 -120.7181 4.7154 -113.238 123.5918 -111.8448 130.2017 7.0316 121.8188 3.8654 -119.3048</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="306">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="264">0.00007 0.00047 0.00059 0.00102 0.00152 0.00251 0.00274 0.00308 0.00325 0.00373 0.00401 0.00422 0.00491 0.00517 0.00571 0.00734 0.00840 0.00890 0.00928 0.01008 0.01124 0.01193 0.01262 0.01431 0.01461 0.01519 0.01628 0.01696 0.01723 0.01733 0.01743 0.01762 0.01795 0.01802 0.01808 0.01840 0.01866 0.01874 0.01897 0.01909 0.02015 0.02023 0.02044 0.02134 0.02154 0.02181 0.02206 0.02222 0.02238 0.02295 0.02446 0.02476 0.02480 0.02579 0.02587 0.02602 0.02628 0.02692 0.02749 0.02753 0.02781 0.02827 0.02854 0.02952 0.02968 0.02978 0.03023 0.03039 0.03194 0.03431 0.03702 0.03795 0.04041 0.04067 0.04248 0.04273 0.04346 0.04354 0.04416 0.04608 0.04721 0.04786 0.04791 0.04958 0.05021 0.05054 0.05375 0.05942 0.06063 0.06164 0.06437 0.07035 0.07201 0.07302 0.07441 0.08798 0.08821 0.09027 0.09034 0.09120 0.09222 0.09255 0.10030 0.10292 0.10404 0.10425 0.10600 0.10608 0.10688 0.10838 0.10845 0.11189 0.11206 0.11339 0.11347 0.11418 0.11529 0.11626 0.11784 0.11797 0.11864 0.11953 0.12080 0.12105 0.12144 0.12179 0.12410 0.12583 0.12735 0.12900 0.13598 0.13864 0.14869 0.16220 0.16392 0.17351 0.18035 0.18221 0.18319 0.18488 0.18691 0.18729 0.19028 0.19189 0.19271 0.19494 0.19507 0.19536 0.19682 0.19742 0.19837 0.20057 0.20503 0.20675 0.21080 0.21209 0.21442 0.21619 0.21895 0.22069 0.22706 0.23136 0.23414 0.23711 0.23801 0.24449 0.24512 0.24612 0.25211 0.25288 0.25390 0.26415 0.26548 0.27366 0.28126 0.28496 0.28800 0.29013 0.29394 0.29638 0.29944 0.31133 0.31225 0.31421 0.31931 0.32457 0.33171 0.33219 0.33334 0.33379 0.33512 0.33916 0.33941 0.34064 0.34186 0.34191 0.34294 0.34590 0.34715 0.34739 0.35008 0.35030 0.35178 0.35454 0.35509 0.35676 0.35782 0.35851 0.35877 0.35892 0.35932 0.36038 0.36079 0.36115 0.36230 0.36432 0.36456 0.36550 0.36640 0.36666 0.36758 0.36868 0.37018 0.37213 0.37478 0.38052 0.38154 0.38472 0.38783 0.38847 0.39522 0.41349 0.41527 0.41655 0.42017 0.42054 0.42309 0.42477 0.42691 0.43701 0.44622 0.44849 0.45255 0.46640 0.46945 0.47261 0.47632 0.47692 0.47696 0.47735 0.47779 0.50722 0.51527 0.51841 0.51877 0.52047 0.52471 0.53319 0.53528 0.55116 0.64413 0.69423 0.82065 0.83981</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 87.97 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00081186 0.00002153 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000651 0.00000015 0.00000015</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="594">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="594">3.86565 3.93231 3.95356 3.79760 3.77616 4.81508 2.54713 2.54629 2.63617 2.76346 2.63508 2.76646 2.64450 2.05951 2.64437 2.05980 2.06144 2.46204 2.77266 2.50235 2.75882 2.46029 2.77253 2.50993 2.75966 2.59713 2.69309 2.69914 2.56793 2.61632 3.27333 2.04911 2.61518 2.58162 2.06087 2.71762 2.05843 2.06147 2.59177 2.59490 2.66702 2.64305 2.68777 2.64137 2.05512 2.63624 2.63356 2.79332 2.63775 2.06236 2.05718 2.30960 2.30232 2.07424 2.87066 2.08521 2.92098 2.30388 2.58275 2.75039 2.74337 2.07448 2.86552 2.93043 2.65300 2.64819 2.63815 2.06239 2.64103 2.06683 2.64171 2.06436 2.63993 2.06467 2.06406 2.08180 2.07544 2.85864 2.64487 2.65336 2.64308 2.06704 2.63710 2.06549 2.63889 2.06419 2.64503 2.06447 2.06414 2.07611 2.07416 2.92874 2.08103 2.07880 2.07635 2.07429 2.92868 2.08088 2.07878 2.07925 2.08711 1.34303 1.33880 1.59407 1.24602 2.67868 1.79450 1.63660 1.53457 1.80953 1.56859 1.41089 1.38726 2.05612 2.82424 2.08321 2.07989 2.11327 2.11359 1.91646 2.25280 2.11503 1.91701 2.25073 2.06168 2.09736 2.12414 2.06098 2.09785 2.12434 2.10163 2.09102 2.09052 1.99469 2.40442 1.88165 2.08642 2.14473 2.05189 1.86697 1.99096 2.40608 1.88282 2.08885 2.14384 2.05047 1.86566 2.36507 1.84598 2.07214 2.10700 2.15064 2.02542 2.26703 1.85800 2.15816 2.08449 2.07324 2.12545 2.09263 2.08002 2.11050 2.10819 2.10291 2.07206 2.10156 1.94191 2.23958 1.97292 2.29481 2.01518 2.45103 2.02623 1.80589 2.23077 2.02000 2.03220 2.09584 2.14156 2.04578 1.97535 2.15604 2.15178 2.14456 2.06375 2.07487 2.07942 2.11283 2.09094 2.06256 2.09067 2.12995 2.04890 2.05195 2.18233 1.92904 1.87382 1.99027 1.87033 1.84017 1.95725 2.21430 1.87384 2.19420 2.13759 1.99865 2.13160 2.90353 1.92423 1.94910 1.80361 1.88943 1.91651 1.98015 2.11764 2.09275 2.07210 2.10392 2.10425 2.07501 2.10826 2.08471 2.09022 2.09969 2.08422 2.09927 2.09556 2.09172 2.09588 2.08684 2.09855 2.09779 1.89806 1.85450 1.94213 1.89688 1.94084 1.92879 2.11706 2.08317 2.08041 2.10336 2.08857 2.09126 2.10035 2.08186 2.10091 2.09412 2.09283 2.09624 2.09651 2.09173 2.09493 2.09159 2.09558 2.09600 1.87567 1.87972 1.81815 1.90951 1.98165 1.99079 1.80390 1.91626 1.91201 1.97623 1.97090 1.88302 1.87505 1.87898 1.81815 1.91000 1.98205 1.99108 1.80217 1.90663 1.92016 1.97457 1.97408 1.88448 1.83010 1.93315 1.92717 1.95090 1.95121 1.87239 3.13753 2.97681 -3.09457 -0.07667 0.10142 3.11932 -1.46161 1.55629 1.57899 -1.68630 0.04866 3.10351 0.16744 -3.06089 -2.92815 0.12670 -1.53081 1.52405 1.29439 -1.93394 -0.07321 -3.11306 -0.19211 3.05122 2.90332 -0.13653 1.52202 -1.51783 -1.34559 1.89775 -1.50235 1.62842 1.66038 -1.49204 -3.09951 0.03126 0.14652 -3.00589 0.00225 3.12079 1.34629 -1.81835 -1.33644 1.78211 3.13263 -0.03201 -0.30896 2.80959 -0.90296 -2.24557 0.47521 2.23284 -0.57406 3.01111 -0.10513 -0.00436 -3.12060 -3.02799 0.08518 -0.01228 3.10088 0.01691 -3.12430 3.12778 -0.01343 0.03741 -3.11155 -3.07622 0.05800 0.01539 -3.13154 -3.09181 0.04445 -0.04073 3.11970 3.06959 -0.05318 -0.01325 3.13332 3.12795 -0.00865 -0.00234 3.13426 -3.13851 -0.00190 -0.01975 3.10401 -3.10014 0.02361 -3.12379 -1.01808 1.04767 -0.06523 2.04048 -2.17695 -3.12680 0.03327 2.03698 -2.19070 -0.07068 0.04282 -3.09179 3.11275 -0.02186 3.01201 -1.15787 0.90702 -0.03200 2.08131 -2.13698 -3.06539 0.06898 2.02682 -2.20072 -0.08068 0.00507 -3.13620 -3.13869 0.00323 -3.13303 0.00666 0.01094 -3.13256 3.11522 -0.00994 -0.02811 3.12993 -0.00608 -3.13755 3.11783 -0.01365 0.02573 -3.13539 -3.09939 0.02267 0.00443 -3.11059 -3.13686 0.03131 0.00832 -3.14158 -3.13131 0.00197 -0.01128 3.13848 3.12002 -0.01340 -3.13946 0.01212 0.02020 -3.11140 3.13845 -0.01023 -0.02520 3.10931 3.11266 -0.02294 -0.00184 -3.13744 3.11575 -0.02631 -0.00266 3.13846 0.02814 -3.11942 -3.13378 0.00184 0.00177 -3.13715 -3.13938 0.00489 3.13503 -0.00546 0.00002 -3.14046 0.00017 3.14093 3.13907 -0.00336 0.01035 -3.13299 -3.12868 0.01117 -0.00104 3.14141 3.13946 -0.00128 -0.73317 2.45058 1.30339 -1.79605 -2.89176 0.29199 2.78283 0.71019 -1.30108 1.74962 -0.35165 -2.48626 -2.41429 1.76763 -0.36698 -0.38475 -2.48601 1.66256 -3.04694 -0.08916 0.13619 3.09398 -2.43322 -0.39414 1.70629 0.90604 2.94511 -1.23764 -0.15084 -2.25805 1.95358 2.80765 0.70044 -1.37112 -1.30956 1.79128 2.85210 -0.33024 0.72025 -2.46209 0.31538 2.41081 -1.77304 2.36810 -1.81965 0.27969 -1.79835 0.29709 2.39642 3.10515 -0.04077 0.00384 3.14110 -3.10508 0.03792 -0.00318 3.13982 -0.00243 3.13604 -3.13976 -0.00129 0.00109 -3.13470 3.14128 0.00549 0.00028 3.13828 -3.13816 -0.00017 0.00039 -3.13761 3.13616 -0.00183 1.75668 -1.30769 -0.36221 2.85661 -2.47049 0.74833 -3.05871 0.08414 0.00578 -3.13456 3.06077 -0.06881 -0.00523 -3.13481 -0.00053 3.14146 3.13980 -0.00139 -0.00054 3.13757 3.12890 -0.01616 -0.00530 -3.14042 3.13589 0.00077 0.00584 3.14096 -3.13227 0.00285 0.06758 -2.00462 2.13202 -1.96741 2.24357 0.09703 2.11209 0.03989 -2.10665 0.08106 -1.97771 2.15577 -1.95339 2.27102 0.12132 2.12483 0.06606 -2.08364</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">0.000068 0.000004 0.005713 0.000818</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">-5.366641e-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">8538.9856447936</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">0.0688682 0.0398303 0.0313378</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">-2896.16269440</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= 1.15D+03 1.26D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  1 Test12= 1.54D-13 1.00D-09 XBig12= 6.80D+02 4.52D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  2 Test12= 1.54D-13 1.00D-09 XBig12= 1.25D+01 2.89D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  3 Test12= 1.54D-13 1.00D-09 XBig12= 6.60D-02 1.98D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">270 vectors produced by pass  4 Test12= 1.54D-13 1.00D-09 XBig12= 1.75D-04 8.59D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">250 vectors produced by pass  5 Test12= 1.54D-13 1.00D-09 XBig12= 2.31D-07 2.90D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  6 Test12= 1.54D-13 1.00D-09 XBig12= 2.40D-10 1.39D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.54D-13 1.00D-09 XBig12= 2.37D-13 3.69D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.54D-13 1.00D-09 XBig12= 1.69D-16 1.37D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.97D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1681 with   273 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      566.80 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">PT103044.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-05-18T13:09:46.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="90">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H C H C C C C H C H C H H H C H H C C C C H C H C H H H Cl C H H C H H C H H C H H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="90">0.047765 -0.240336 0.120760 0.125408 0.018572 0.033377 0.093403 0.021309 0.024730 0.029914 -0.319874 0.241313 -0.275030 -0.311676 0.226962 -0.286592 0.141242 0.113603 0.014420 0.023535 0.019119 0.028282 0.046958 0.014932 0.018203 0.025242 -0.161520 -0.133863 0.133354 0.078891 -0.149193 0.181135 0.218884 0.003860 -0.061035 -0.041795 -0.016106 0.016499 0.229140 -0.242007 -0.224888 0.098725 0.041055 0.109336 -0.263232 -0.359872 0.060852 -0.098519 -0.016874 0.046644 -0.028542 -0.028982 0.032189 -0.009790 0.026496 -0.043105 0.025081 -0.008769 -0.009545 -0.002511 0.267165 -0.003965 0.025637 -0.078141 -0.003116 -0.005851 0.024042 -0.027020 0.021096 -0.002706 0.024432 -0.002988 -0.002063 0.001100 -0.019578 0.191951 0.062648 0.060593 0.116978 0.058029 0.065913 0.196806 0.060300 0.061824 0.119413 0.065632 0.055771 0.255411 0.034934 -0.021784</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 44 45 46 48 50 51 52 53 55 57 61 64 65 66 67 69 71 75 76 79 82 85 88</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="55">Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O C C O N C C C C C C C C C C C C C C Cl C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="55">0.047765 -0.240336 0.120760 0.125408 0.039881 0.058107 0.123317 -0.319874 0.241313 -0.275030 -0.311676 0.226962 -0.286592 0.141242 0.113603 0.042702 0.038467 0.037321 0.072200 -0.161520 -0.133863 0.133354 0.078891 -0.145332 0.181135 0.218884 -0.077141 -0.025296 0.229140 -0.242007 -0.224888 0.200633 0.109336 -0.263232 -0.359872 -0.115393 0.046644 -0.038332 -0.072087 0.023420 0.016950 0.022570 0.288837 -0.078141 -0.030136 -0.008557 0.021054 0.019033 0.025532 -0.019578 0.315192 0.240920 0.318930 0.240815 0.268561</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">633.740 28.483 645.549 -39.141 -22.417 421.098</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">962.133 66.153 1143.270 -98.065 -70.421 763.694</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">-0.9468 0.0011 0.0013 0.0016 2.1968 2.9559 10.0664 13.5332 18.2445</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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