<?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-A6</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">2-Jun-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">85</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">85</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">192</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">192</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">914</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="-0.31761" y3="0.09433" z3="-0.07086"/>
<atom elementType="N" id="a2" x3="-1.56172" y3="-1.41998" z3="0.44794"/>
<atom elementType="C" id="a3" x3="-2.09586" y3="-1.42796" z3="1.68048"/>
<atom elementType="C" id="a4" x3="-1.87076" y3="-2.34515" z3="-0.47677"/>
<atom elementType="C" id="a5" x3="-2.98933" y3="-2.42881" z3="2.05584"/>
<atom elementType="C" id="a6" x3="-2.75669" y3="-3.38079" z3="-0.17187"/>
<atom elementType="C" id="a7" x3="-3.31082" y3="-3.41429" z3="1.11223"/>
<atom elementType="H" id="a8" x3="-3.41859" y3="-2.43055" z3="3.05766"/>
<atom elementType="H" id="a9" x3="-3.00534" y3="-4.12689" z3="-0.9266"/>
<atom elementType="H" id="a10" x3="-4.01011" y3="-4.2086" z3="1.37846"/>
<atom elementType="N" id="a11" x3="-0.49565" y3="-0.96245" z3="-1.85762"/>
<atom elementType="C" id="a12" x3="-1.21755" y3="-2.03506" z3="-1.75208"/>
<atom elementType="O" id="a13" x3="-1.35706" y3="-2.7955" z3="-2.82943"/>
<atom elementType="N" id="a14" x3="-0.79071" y3="0.56258" z3="1.93166"/>
<atom elementType="C" id="a15" x3="-1.62135" y3="-0.27765" z3="2.46176"/>
<atom elementType="O" id="a16" x3="-2.03077" y3="-0.0450" z3="3.69743"/>
<atom elementType="C" id="a17" x3="1.14606" y3="4.20661" z3="-0.6994"/>
<atom elementType="C" id="a18" x3="2.70195" y3="2.44942" z3="-1.27845"/>
<atom elementType="C" id="a19" x3="-0.20538" y3="4.28077" z3="-0.48029"/>
<atom elementType="C" id="a20" x3="2.18667" y3="5.17062" z3="-0.81509"/>
<atom elementType="C" id="a21" x3="3.69265" y3="3.37367" z3="-1.41369"/>
<atom elementType="H" id="a22" x3="-0.84111" y3="5.14965" z3="-0.35429"/>
<atom elementType="C" id="a23" x3="3.44933" y3="4.75674" z3="-1.12807"/>
<atom elementType="H" id="a24" x3="1.94194" y3="6.22271" z3="-0.66452"/>
<atom elementType="H" id="a25" x3="4.65512" y3="3.05083" z3="-1.80855"/>
<atom elementType="H" id="a26" x3="4.26712" y3="5.47208" z3="-1.22373"/>
<atom elementType="N" id="a27" x3="1.44281" y3="2.81233" z3="-0.81146"/>
<atom elementType="N" id="a28" x3="-0.66985" y3="2.98519" z3="-0.44246"/>
<atom elementType="C" id="a29" x3="0.32469" y3="2.04082" z3="-0.5763"/>
<atom elementType="C" id="a30" x3="-2.13563" y3="1.13527" z3="-0.4209"/>
<atom elementType="C" id="a31" x3="-3.43398" y3="0.62836" z3="-0.47236"/>
<atom elementType="C" id="a32" x3="-2.01644" y3="2.53625" z3="-0.40605"/>
<atom elementType="C" id="a33" x3="-4.53182" y3="1.48954" z3="-0.48799"/>
<atom elementType="H" id="a34" x3="-3.65166" y3="-0.43723" z3="-0.50017"/>
<atom elementType="C" id="a35" x3="-3.10719" y3="3.41094" z3="-0.41193"/>
<atom elementType="C" id="a36" x3="-4.39648" y3="2.8761" z3="-0.44957"/>
<atom elementType="H" id="a37" x3="-2.97638" y3="4.49417" z3="-0.39876"/>
<atom elementType="H" id="a38" x3="-5.28321" y3="3.5080" z3="-0.45773"/>
<atom elementType="N" id="a39" x3="-5.88199" y3="0.89256" z3="-0.53189"/>
<atom elementType="O" id="a40" x3="-5.95644" y3="-0.32797" z3="-0.52665"/>
<atom elementType="O" id="a41" x3="-6.83435" y3="1.65107" z3="-0.56389"/>
<atom elementType="Cl" id="a42" x3="2.89988" y3="0.8365" z3="-1.84269"/>
<atom elementType="C" id="a43" x3="-1.31272" y3="1.13894" z3="4.15924"/>
<atom elementType="H" id="a44" x3="-2.05741" y3="1.86072" z3="4.51852"/>
<atom elementType="H" id="a45" x3="-0.66928" y3="0.82603" z3="4.99274"/>
<atom elementType="C" id="a46" x3="-0.51913" y3="1.61284" z3="2.91444"/>
<atom elementType="H" id="a47" x3="0.56363" y3="1.67919" z3="3.09543"/>
<atom elementType="H" id="a48" x3="-0.86624" y3="2.58293" z3="2.5246"/>
<atom elementType="C" id="a49" x3="-0.54522" y3="-2.18238" z3="-3.8779"/>
<atom elementType="H" id="a50" x3="0.27095" y3="-2.88093" z3="-4.10615"/>
<atom elementType="H" id="a51" x3="-1.18364" y3="-2.05172" z3="-4.76071"/>
<atom elementType="C" id="a52" x3="-0.05324" y3="-0.85669" z3="-3.24946"/>
<atom elementType="H" id="a53" x3="-0.50799" y3="0.03829" z3="-3.70277"/>
<atom elementType="H" id="a54" x3="1.03676" y3="-0.74051" z3="-3.29295"/>
<atom elementType="C" id="a55" x3="1.07179" y3="-1.19921" z3="0.55801"/>
<atom elementType="C" id="a56" x3="1.39752" y3="-2.45134" z3="-0.15967"/>
<atom elementType="C" id="a57" x3="0.83341" y3="-3.67349" z3="0.26976"/>
<atom elementType="C" id="a58" x3="2.17424" y3="-2.46188" z3="-1.33534"/>
<atom elementType="C" id="a59" x3="0.97187" y3="-4.83124" z3="-0.49884"/>
<atom elementType="H" id="a60" x3="0.25955" y3="-3.69266" z3="1.19603"/>
<atom elementType="C" id="a61" x3="2.35625" y3="-3.6310" z3="-2.07016"/>
<atom elementType="H" id="a62" x3="2.64858" y3="-1.54186" z3="-1.66172"/>
<atom elementType="C" id="a63" x3="1.72756" y3="-4.81697" z3="-1.67299"/>
<atom elementType="H" id="a64" x3="0.49326" y3="-5.75581" z3="-0.16787"/>
<atom elementType="H" id="a65" x3="2.98399" y3="-3.61596" z3="-2.96445"/>
<atom elementType="H" id="a66" x3="1.8430" y3="-5.72701" z3="-2.26548"/>
<atom elementType="C" id="a67" x3="1.27401" y3="-1.3312" z3="2.04345"/>
<atom elementType="O" id="a68" x3="0.47231" y3="-1.93715" z3="2.75403"/>
<atom elementType="H" id="a69" x3="3.00332" y3="-0.34101" z3="0.61099"/>
<atom elementType="C" id="a70" x3="3.47336" y3="-0.42686" z3="1.60459"/>
<atom elementType="C" id="a71" x3="4.18283" y3="0.89745" z3="1.86476"/>
<atom elementType="C" id="a72" x3="4.46276" y3="-1.59383" z3="1.55594"/>
<atom elementType="C" id="a73" x3="5.35678" y3="1.04761" z3="0.89126"/>
<atom elementType="H" id="a74" x3="4.5602" y3="0.92693" z3="2.90075"/>
<atom elementType="H" id="a75" x3="3.4764" y3="1.73487" z3="1.74174"/>
<atom elementType="C" id="a76" x3="5.59161" y3="-1.27129" z3="0.58366"/>
<atom elementType="H" id="a77" x3="4.88585" y3="-1.76051" z3="2.56174"/>
<atom elementType="H" id="a78" x3="3.94314" y3="-2.51703" z3="1.25351"/>
<atom elementType="H" id="a79" x3="5.95725" y3="1.93494" z3="1.13867"/>
<atom elementType="H" id="a80" x3="4.96854" y3="1.17849" z3="-0.13525"/>
<atom elementType="H" id="a81" x3="6.36481" y3="-2.05252" z3="0.59622"/>
<atom elementType="H" id="a82" x3="5.18857" y3="-1.21276" z3="-0.44955"/>
<atom elementType="O" id="a83" x3="6.22652" y3="-0.06003" z3="0.93182"/>
<atom elementType="N" id="a84" x3="2.37249" y3="-0.69156" z3="2.52013"/>
<atom elementType="H" id="a85" x3="2.58788" y3="-0.86572" z3="3.50014"/>
</atomArray>
<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">774.9622000000006</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=1/37C.Cl.7N.6O.Ru.33H">
<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;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3176,.0943,-.0709;-1.5617,-1.42,.4479;-2.0959,-1.428,1.6805;-1.8708,-2.3451,-.4768;-2.9893,-2.4288,2.0558;-2.7567,-3.3808,-.1719;-3.3108,-3.4143,1.1122;-3.4186,-2.4306,3.0577;-3.0053,-4.1269,-.9266;-4.0101,-4.2086,1.3785;-.4956,-.9625,-1.8576;-1.2175,-2.0351,-1.7521;-1.3571,-2.7955,-2.8294;-.7907,.5626,1.9317;-1.6214,-.2777,2.4618;-2.0308,-.045,3.6974;1.1461,4.2066,-.6994;2.702,2.4494,-1.2785;-.2054,4.2808,-.4803;2.1867,5.1706,-.8151;3.6926,3.3737,-1.4137;-.8411,5.1497,-.3543;3.4493,4.7567,-1.1281;1.9419,6.2227,-.6645;4.6551,3.0508,-1.8086;4.2671,5.4721,-1.2237;1.4428,2.8123,-.8115;-.6698,2.9852,-.4425;.3247,2.0408,-.5763;-2.1356,1.1353,-.4209;-3.434,.6284,-.4724;-2.0164,2.5362,-.4061;-4.5318,1.4895,-.488;-3.6517,-.4372,-.5002;-3.1072,3.4109,-.4119;-4.3965,2.8761,-.4496;-2.9764,4.4942,-.3988;-5.2832,3.508,-.4577;-5.882,.8926,-.5319;-5.9564,-.328,-.5266;-6.8343,1.6511,-.5639;2.8999,.8365,-1.8427;-1.3127,1.1389,4.1592;-2.0574,1.8607,4.5185;-.6693,.826,4.9927;-.5191,1.6128,2.9144;.5636,1.6792,3.0954;-.8662,2.5829,2.5246;-.5452,-2.1824,-3.8779;.271,-2.8809,-4.1062;-1.1836,-2.0517,-4.7607;-.0532,-.8567,-3.2495;-.508,.0383,-3.7028;1.0368,-.7405,-3.2929;1.0718,-1.1992,.558;1.3975,-2.4513,-.1597;.8334,-3.6735,.2698;2.1742,-2.4619,-1.3353;.9719,-4.8312,-.4988;.2596,-3.6927,1.196;2.3563,-3.631,-2.0702;2.6486,-1.5419,-1.6617;1.7276,-4.817,-1.673;.4933,-5.7558,-.1679;2.984,-3.616,-2.9644;1.843,-5.727,-2.2655;1.274,-1.3312,2.0434;.4723,-1.9371,2.754;3.0033,-.341,.611;3.4734,-.4269,1.6046;4.1828,.8974,1.8648;4.4628,-1.5938,1.5559;5.3568,1.0476,.8913;4.5602,.9269,2.9007;3.4764,1.7349,1.7417;5.5916,-1.2713,.5837;4.8858,-1.7605,2.5617;3.9431,-2.517,1.2535;5.9573,1.9349,1.1387;4.9685,1.1785,-.1353;6.3648,-2.0525,.5962;5.1886,-1.2128,-.4496;6.2265,-.06,.9318;2.3725,-.6916,2.5201;2.5879,-.8657,3.5001;</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=ts1_r_irc_reactant.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="95">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 43 43 43 46 46 49 49 49 52 52 55 55 56 56 57 57 58 58 59 59 61 61 63 67 67 69 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="95">2 11 14 29 30 55 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 44 45 46 47 48 50 51 52 53 54 56 67 57 58 59 60 61 62 63 64 63 65 66 68 84 70 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85</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">970</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">914</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1583</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">970</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8390.4612168992</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">85</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 36 out of a maximum of 510</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="249">0.00051 0.00258 0.00345 0.00390 0.00468 0.00577 0.00617 0.00669 0.00691 0.00775 0.00857 0.00933 0.01018 0.01029 0.01099 0.01130 0.01220 0.01338 0.01433 0.01523 0.01675 0.01712 0.01726 0.01733 0.01790 0.01830 0.01881 0.01931 0.01951 0.01958 0.01972 0.02000 0.02042 0.02045 0.02077 0.02086 0.02103 0.02105 0.02116 0.02118 0.02121 0.02124 0.02130 0.02132 0.02136 0.02139 0.02142 0.02150 0.02153 0.02157 0.02160 0.02196 0.02232 0.02251 0.02386 0.02469 0.02606 0.02646 0.03186 0.03489 0.03925 0.03997 0.04237 0.04301 0.04544 0.04579 0.04712 0.04907 0.05029 0.05164 0.05293 0.05305 0.05467 0.05572 0.05680 0.05691 0.05851 0.06095 0.06338 0.06505 0.06733 0.07602 0.08000 0.08068 0.08120 0.08400 0.08434 0.08899 0.08959 0.09080 0.09481 0.10766 0.11046 0.11162 0.11179 0.11218 0.11298 0.11667 0.11709 0.11875 0.12650 0.13228 0.13520 0.14245 0.15121 0.15306 0.15542 0.15765 0.15957 0.15979 0.15986 0.15992 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16028 0.16078 0.16193 0.16514 0.18139 0.18447 0.18786 0.19893 0.21018 0.21518 0.21829 0.22017 0.22128 0.22205 0.22281 0.22301 0.22446 0.22839 0.23300 0.23360 0.23507 0.23572 0.23645 0.23737 0.24180 0.24393 0.24465 0.24596 0.24641 0.24724 0.24734 0.24950 0.25210 0.25420 0.26468 0.27070 0.27194 0.28211 0.28676 0.29191 0.29396 0.29680 0.30801 0.31737 0.32888 0.33264 0.33313 0.33368 0.33451 0.33505 0.33513 0.33559 0.33636 0.33730 0.33771 0.33842 0.33848 0.33921 0.33954 0.33970 0.33988 0.34066 0.34082 0.34187 0.34359 0.34428 0.34501 0.34532 0.34579 0.34669 0.34677 0.34732 0.34741 0.34749 0.34813 0.34823 0.34906 0.34944 0.35059 0.35086 0.35517 0.35840 0.36203 0.36405 0.36487 0.37055 0.38103 0.39368 0.39667 0.40359 0.40498 0.40731 0.41304 0.41432 0.42104 0.42176 0.42219 0.42657 0.44305 0.44495 0.44630 0.44969 0.45285 0.45427 0.45591 0.45990 0.46179 0.46379 0.46515 0.46547 0.46576 0.48100 0.48692 0.49360 0.50079 0.50470 0.51583 0.52205 0.52873 0.56010 0.56816 0.60440 0.60970 0.62470 0.66021 0.90384 0.94361 0.96632 1.05069</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">0.00027436 0.00000006</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000022</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="568">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.001316 0.000274</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">-9.660588e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="95">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</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>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0786289 0.0537206 0.0461050</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
<property dictRef="cml:molmass">
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">774.9622000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/37C.Cl.7N.6O.Ru.33H">
<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;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4818,-.0918,-.1456;-1.7876,-1.428,.664;-2.1086,-1.319,1.9631;-2.3658,-2.3428,-.1364;-3.0273,-2.1923,2.5468;-3.2902,-3.2551,.376;-3.6089,-3.1749,1.7375;-3.2806,-2.0925,3.6022;-3.7557,-3.9905,-.2806;-4.3312,-3.8718,2.1658;-1.1292,-1.1708,-1.8111;-1.9685,-2.1211,-1.5281;-2.528,-2.7719,-2.5435;-.6316,.5588,1.8502;-1.4329,-.1667,2.5666;-1.6653,.2206,3.8125;1.4758,3.6725,-1.3091;2.7782,1.6766,-1.7112;.164,3.9576,-1.0385;2.6165,4.4796,-1.5758;3.8639,2.4526,-1.9852;-.3374,4.9165,-.9787;3.8035,3.8792,-1.8779;2.5044,5.564,-1.5433;4.7705,1.9626,-2.3376;4.6971,4.4689,-2.0858;1.5825,2.2452,-1.2722;-.4666,2.7531,-.8293;.3795,1.6666,-.9031;-2.1737,1.1737,-.3993;-3.5313,.8847,-.2346;-1.8511,2.5255,-.6146;-4.4844,1.9059,-.2801;-3.8998,-.1263,-.0638;-2.794,3.5579,-.6541;-4.1414,3.2421,-.4807;-2.5055,4.5959,-.8267;-4.9202,4.0027,-.5046;-5.9085,1.5546,-.1;-6.1779,.3767,.0835;-6.7234,2.4598,-.1425;2.8171,-.0168,-2.0085;-.7949,1.3651,4.0559;-1.4011,2.1577,4.5116;-.0178,1.0407,4.763;-.2321,1.7128,2.6577;.8601,1.8194,2.6535;-.6751,2.626,2.2275;-1.9036,-2.2515,-3.7549;-1.2368,-3.0349,-4.1448;-2.6981,-2.0466,-4.4826;-1.1422,-.9991,-3.2685;-1.6626,-.0554,-3.4996;-.1219,-.9261,-3.6704;.9864,-1.3885,.3669;1.4683,-2.6026,-.2941;2.0326,-3.6825,.4382;1.4127,-2.7431,-1.7019;2.5022,-4.8253,-.2023;2.0697,-3.6343,1.5259;1.897,-3.8766,-2.3445;1.0114,-1.9225,-2.2832;2.4403,-4.9276,-1.5959;2.9213,-5.6429,.3879;1.8577,-3.9456,-3.4341;2.8172,-5.8218,-2.0977;1.2858,-1.3936,1.8361;.5609,-2.0719,2.5699;2.8724,.3619,.6315;3.3284,.0471,1.58;3.8215,1.2908,2.3258;4.5151,-.8788,1.2742;5.0056,1.9285,1.5963;4.1435,1,3.3414;3.0082,2.0275,2.4327;5.6509,-.1018,.6097;4.8789,-1.3155,2.2199;4.1923,-1.7092,.627;5.4233,2.7571,2.1863;4.6598,2.3453,.6285;6.5387,-.7378,.484;5.3307,.2306,-.3986;6.0502,1.0071,1.3871;2.2795,-.6196,2.3385;2.4315,-.753,3.3364;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0786061 0.0537040 0.0460131</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000099577 0.000066792 0.000116496</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000024613 0.000002399 -0.000034194</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.002482247</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000355885</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2817.72469426</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT225077.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Jun  2 04:19:56 2026</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">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 Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="85">0.046906 -0.209046 0.163874 0.105874 0.012415 0.017258 0.085868 0.028860 0.026417 0.035127 -0.293807 0.267259 -0.281838 -0.312880 0.269493 -0.274444 0.137873 0.104039 0.013916 0.028007 0.032902 0.030149 0.048186 0.015896 0.028539 0.026070 -0.174664 -0.140526 0.128402 0.071960 -0.158300 0.165492 0.225893 -0.005129 -0.057008 -0.044798 -0.018249 0.015444 0.230127 -0.243139 -0.224452 -0.039199 0.204465 0.058564 0.057486 0.125328 0.054437 0.056041 0.205840 0.052851 0.058769 0.135304 0.065924 0.030814 -0.183883 -0.016607 0.041097 0.009352 0.021332 0.014922 0.006724 -0.029628 0.032992 0.002477 -0.001830 0.007993 0.209756 -0.277062 0.023430 -0.050961 0.054657 0.044132 0.235063 0.007594 0.005276 0.239991 0.009768 0.020482 0.017805 -0.039430 0.024499 -0.029956 -0.385011 -0.129273 0.123712</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</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="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">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 Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="85">0.029024 -0.210749 0.171242 0.122488 0.009060 0.012865 0.087414 0.027836 0.027225 0.034615 -0.305007 0.245582 -0.286206 -0.318723 0.258651 -0.277434 0.137730 0.073288 0.010693 0.025119 0.037593 0.028138 0.054122 0.013543 0.025058 0.023989 -0.184562 -0.134189 0.130995 0.064230 -0.158135 0.164337 0.221620 -0.007380 -0.058149 -0.044610 -0.019245 0.015344 0.229382 -0.242221 -0.226248 -0.018542 0.208839 0.058337 0.049030 0.130750 0.039832 0.061410 0.218630 0.049346 0.061419 0.100132 0.071855 0.057267 -0.069602 -0.016897 0.044366 0.006375 0.019552 0.019255 0.024406 -0.026736 0.050087 0.008993 -0.005073 0.015063 0.141576 -0.287920 0.024251 -0.002101 0.005413 0.037165 0.235691 0.009979 0.011102 0.238103 0.006079 0.015235 0.021205 -0.019541 0.024191 -0.037554 -0.380978 -0.129952 0.121631</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">4.7682 0.2613 -1.7551</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.0877</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-316.1391 -243.0287 -264.6181</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.7104 -7.5133 9.1181</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-41.5438 31.5666 9.9772 18.7104 -7.5133 9.1181</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">214.3869 29.9529 4.5226 33.2488 -109.5715 -21.3130 -39.7607 -20.4303 -50.9293 -1.4327</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19712.9532 -9068.2780 -5648.9553 617.2865 -351.2703 37.9924 -40.2400 140.6293 402.0841 -4058.2575 -3644.2891 -2595.8929 -229.5917 -217.9623 96.8371</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<property dictRef="cc:virtualorbs">
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<property dictRef="cc:occupiedorbs">
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<property dictRef="cc:occupiedorbs">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/37C.Cl.7N.6O.Ru.33H">
<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;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4818,-.0918,-.1456;-1.7876,-1.428,.664;-2.1086,-1.319,1.9631;-2.3658,-2.3428,-.1364;-3.0273,-2.1923,2.5468;-3.2902,-3.2551,.376;-3.6089,-3.1749,1.7375;-3.2806,-2.0925,3.6022;-3.7557,-3.9905,-.2806;-4.3312,-3.8718,2.1658;-1.1292,-1.1708,-1.8111;-1.9685,-2.1211,-1.5281;-2.528,-2.7719,-2.5435;-.6316,.5588,1.8502;-1.4329,-.1667,2.5666;-1.6653,.2206,3.8125;1.4758,3.6725,-1.3091;2.7782,1.6766,-1.7112;.164,3.9576,-1.0385;2.6165,4.4796,-1.5758;3.8639,2.4526,-1.9852;-.3374,4.9165,-.9787;3.8035,3.8792,-1.8779;2.5044,5.564,-1.5433;4.7705,1.9626,-2.3376;4.6971,4.4689,-2.0858;1.5825,2.2452,-1.2722;-.4666,2.7531,-.8293;.3795,1.6666,-.9031;-2.1737,1.1737,-.3993;-3.5313,.8847,-.2346;-1.8511,2.5255,-.6146;-4.4844,1.9059,-.2801;-3.8998,-.1263,-.0638;-2.794,3.5579,-.6541;-4.1414,3.2421,-.4807;-2.5055,4.5959,-.8267;-4.9202,4.0027,-.5046;-5.9085,1.5546,-.1;-6.1779,.3767,.0835;-6.7234,2.4598,-.1425;2.8171,-.0168,-2.0085;-.7949,1.3651,4.0559;-1.4011,2.1577,4.5116;-.0178,1.0407,4.763;-.2321,1.7128,2.6577;.8601,1.8194,2.6535;-.6751,2.626,2.2275;-1.9036,-2.2515,-3.7549;-1.2368,-3.0349,-4.1448;-2.6981,-2.0466,-4.4826;-1.1422,-.9991,-3.2685;-1.6626,-.0554,-3.4996;-.1219,-.9261,-3.6704;.9864,-1.3885,.3669;1.4683,-2.6026,-.2941;2.0326,-3.6825,.4382;1.4127,-2.7431,-1.7019;2.5022,-4.8253,-.2023;2.0697,-3.6343,1.5259;1.897,-3.8766,-2.3445;1.0114,-1.9225,-2.2832;2.4403,-4.9276,-1.5959;2.9213,-5.6429,.3879;1.8577,-3.9456,-3.4341;2.8172,-5.8218,-2.0977;1.2858,-1.3936,1.8361;.5609,-2.0719,2.5699;2.8724,.3619,.6315;3.3284,.0471,1.58;3.8215,1.2908,2.3258;4.5151,-.8788,1.2742;5.0056,1.9285,1.5963;4.1435,1,3.3414;3.0082,2.0275,2.4327;5.6509,-.1018,.6097;4.8789,-1.3155,2.2199;4.1923,-1.7092,.627;5.4233,2.7571,2.1863;4.6598,2.3453,.6285;6.5387,-.7378,.484;5.3307,.2306,-.3986;6.0502,1.0071,1.3871;2.2795,-.6196,2.3385;2.4315,-.753,3.3364;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="95">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 43 43 43 46 46 49 49 49 52 52 55 55 56 56 57 57 58 58 59 59 61 61 63 67 67 69 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="95">2 11 14 29 30 55 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 44 45 46 47 48 50 51 52 53 54 56 67 57 58 59 60 61 62 63 64 63 65 66 68 84 70 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85</array>
<array dataType="xsd:double" dictRef="cc:distance" size="95">2.0361 2.0874 2.1044 2.0995 2.1279 2.0248 1.3426 1.346 1.3955 1.4658 1.3962 1.4641 1.3996 1.09 1.4006 1.0902 1.0913 1.2991 1.4676 1.3295 1.4589 1.2967 1.4641 1.3252 1.4583 1.3694 1.4226 1.4317 1.3624 1.3949 1.7197 1.0837 1.3756 1.364 1.0906 1.4319 1.0892 1.0906 1.3849 1.379 1.4194 1.3977 1.4064 1.3976 1.0896 1.3987 1.3941 1.4779 1.3948 1.091 1.0888 1.2222 1.2186 1.0969 1.0996 1.5468 1.0974 1.1024 1.1001 1.0967 1.5443 1.1022 1.099 1.4639 1.4994 1.4216 1.416 1.3917 1.0894 1.39 1.0827 1.3988 1.092 1.4001 1.0925 1.0924 1.2345 1.3561 1.0985 1.5317 1.536 1.456 1.5301 1.1044 1.1026 1.5282 1.1034 1.1012 1.0996 1.109 1.4085 1.0993 1.1089 1.412 1.0182</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="177">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="177">2 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 16 16 16 44 44 45 14 14 14 43 43 47 13 13 13 50 50 51 11 11 11 49 49 53 1 1 56 55 55 57 56 56 59 56 56 61 57 57 63 58 58 63 59 59 61 55 55 68 69 69 69 71 71 72 70 70 70 73 73 74 70 70 70 76 76 77 71 71 71 79 79 80 72 72 72 81 81 82 73 67 67 70</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="177">1 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 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 67 67 67 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76 76 76 76 83 84 84 84</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="177">11 14 29 30 55 14 29 30 55 29 30 55 30 55 55 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 52 52 11 13 13 49 15 46 46 14 16 16 43 20 27 27 27 42 42 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 45 46 45 46 46 43 47 48 47 48 48 50 51 52 51 52 52 49 53 54 53 54 54 56 67 67 57 58 58 59 60 60 61 62 62 63 64 64 63 65 65 61 66 66 68 84 84 71 72 84 72 84 84 73 74 75 74 75 75 76 77 78 77 78 78 79 80 83 80 83 83 81 82 83 82 83 83 76 70 85 85</array>
<array dataType="xsd:double" dictRef="cc:angle" size="177">77.239 77.3023 162.98 85.8598 86.7972 153.4318 105.7989 88.0328 95.4976 96.4578 82.6841 90.5478 77.5891 109.2811 170.9501 118.9921 119.0158 121.8646 120.7479 110.6128 128.5521 120.6811 110.2309 128.8554 118.1048 120.0475 121.8453 118.032 120.1619 121.7964 120.5145 119.7651 119.7094 113.8714 137.2772 107.231 119.5432 122.525 117.6194 106.2271 113.2648 138.3596 107.7489 119.8111 122.4091 117.6642 106.356 133.3947 105.8939 120.7081 120.9422 120.5346 118.3771 129.6684 106.6689 123.6612 119.3116 118.4288 122.2548 121.2545 118.1746 120.503 119.4596 121.1446 119.3312 117.528 111.0154 131.1539 113.6073 127.6285 118.6999 143.3626 112.8804 102.594 129.4369 114.0488 116.0752 120.4977 122.6024 116.8996 113.6428 122.3373 123.9978 122.4985 118.6585 118.8419 118.7264 121.9015 119.3687 118.1991 119.7872 122.0125 117.3695 117.6196 125.0106 107.8525 107.3111 104.0479 109.67 114.468 112.9783 102.8301 110.2426 109.1486 112.7998 113.1227 108.5457 107.4386 107.9111 103.8169 109.689 112.9719 114.5005 102.841 108.2116 111.2695 113.3006 113.353 107.7478 130.9603 113.2637 111.954 121.8778 121.2201 116.8936 121.3796 119.6186 118.9687 121.7947 118.2313 119.9377 120.2456 119.711 120.0434 120.0138 120.0001 119.9856 119.6648 120.1504 120.1845 117.844 120.4921 121.5766 108.7477 108.7553 106.3829 109.7345 110.4909 112.5973 110.8195 109.1385 110.6233 108.8171 109.7899 107.5732 110.7544 108.8273 110.1909 109.202 110.2239 107.5682 110.6243 109.3513 111.8452 107.6716 106.9116 110.3331 110.8431 109.4608 111.7176 107.6229 106.7934 110.2975 112.6967 126.5991 113.438 117.5824</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="177">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="296">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="296">11 11 14 14 29 29 30 30 55 55 2 2 14 14 29 29 30 30 55 55 2 2 11 11 29 29 30 30 55 55 2 2 11 11 14 14 30 30 55 55 2 2 11 11 14 14 29 29 55 55 2 2 11 11 14 14 29 29 30 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 52 52 1 1 1 12 12 12 4 11 12 12 12 1 1 46 46 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 42 42 21 21 42 42 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 16 16 16 44 44 44 45 45 45 13 13 13 50 50 50 51 51 51 1 1 67 67 1 1 56 56 55 55 58 58 55 55 57 57 56 56 60 60 56 56 62 62 57 57 64 64 58 58 65 65 55 55 68 68 69 69 69 72 72 72 84 84 84 69 69 69 71 71 71 84 84 84 69 69 71 71 72 72 70 70 70 74 74 74 75 75 75 70 70 70 77 77 77 78 78 78 71 79 80 72 81 82</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="296">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 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 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 49 49 49 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 67 67 67 67 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 76 76 76</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="296">2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 55 55 55 55 55 55 55 55 55 55 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 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 46 46 46 46 46 46 46 46 46 52 52 52 52 52 52 52 52 52 56 56 56 56 67 67 67 67 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 63 63 63 63 63 63 63 63 84 84 84 84 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 84 84 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 83 83 83 83 83 83</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="296">3 4 3 4 3 4 3 4 3 4 12 52 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 15 46 27 28 27 28 27 28 27 28 27 28 31 32 31 32 31 32 31 32 31 32 56 67 56 67 56 67 56 67 56 67 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 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 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 14 47 48 14 47 48 14 47 48 11 53 54 11 53 54 11 53 54 57 58 57 58 68 84 68 84 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 61 66 61 66 59 66 59 66 70 85 70 85 73 74 75 73 74 75 73 74 75 76 77 78 76 77 78 76 77 78 67 85 67 85 67 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 76 76 76 73 73 73</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="296">-173.1291 2.8434 -0.7902 175.1823 -70.7804 105.192 -84.2118 91.7607 90.4947 -93.5329 -1.3723 161.6975 -18.2767 144.7931 -164.0852 -1.0154 -87.5713 75.4985 84.0767 -112.8535 -0.0487 -169.4574 16.8514 -152.5573 163.8825 -5.5262 87.3327 -82.076 -86.6417 103.9496 166.5299 1.9389 -95.4176 99.9914 99.2345 -65.3565 -179.7478 15.6613 6.3805 -158.2104 -9.5941 162.4018 67.7494 -120.2548 -87.3018 84.694 174.3979 -13.6062 -45.4406 126.5553 81.0714 -74.724 4.2295 -151.566 158.3215 2.526 -104.6418 99.5628 116.8745 -38.9209 178.2447 1.3617 2.3919 -174.4911 -178.4771 -3.5471 -2.6253 172.3047 -0.4654 -179.9113 175.8033 -3.6426 -1.4285 174.5685 -178.0027 -2.0058 0.9184 179.8068 -172.969 5.9194 2.3043 -171.1216 176.7034 3.2776 -1.1729 -179.9663 178.2625 -0.5309 0.9508 179.7449 -177.9184 0.8757 -0.0802 173.6652 -168.1422 5.6032 -176.3436 -56.205 61.9872 -12.5327 107.6058 -134.2019 178.2046 4.659 107.8265 -133.9665 -12.076 0.82 -175.3645 173.4526 -2.7319 178.5839 -60.913 58.2242 8.7962 129.2993 -111.5635 178.7282 -5.1934 132.0988 -109.8155 10.1513 1.2199 -178.338 -179.4659 0.9762 -176.8191 2.3992 3.9481 -176.8336 170.6695 -3.7178 -9.9101 175.7025 -2.1995 -179.2184 173.3368 -3.682 8.9637 -178.0007 -166.6667 6.3688 2.0953 -174.9221 -177.4958 5.4868 3.0474 -179.8953 -176.1397 0.9176 -4.0802 178.8086 172.8697 -4.2415 -160.742 4.731 25.8725 -168.6546 166.4246 -4.2251 -16.2682 173.0821 -178.5196 3.1299 4.5963 -173.7542 171.5334 -8.2568 -0.3281 179.8817 9.3098 -172.3713 -177.5667 0.7523 -0.3428 -179.9595 179.459 -0.1577 177.6874 -1.6372 -0.4899 -179.8145 0.6182 -179.7715 -179.7657 -0.1555 0.142 179.969 -179.489 0.3381 -0.2078 -179.8089 179.1343 -0.4668 -11.3263 -130.0553 106.2581 -128.7819 112.4891 -11.1975 104.7309 -13.9981 -137.6847 14.7242 -101.8387 134.9679 -101.3444 142.0926 18.8993 132.1195 15.5565 -107.6368 -150.5724 30.5212 5.4668 -173.4396 82.3658 -94.2897 -78.1334 105.2111 -179.2151 2.9004 -0.2637 -178.1482 178.3837 0.5751 -0.575 -178.3836 0.7061 -179.3769 178.604 -1.479 0.968 -178.7603 178.74 -0.9883 -0.315 179.476 179.7683 -0.4407 -0.5096 179.6996 179.2188 -0.5721 -14.182 -176.0906 169.2893 7.3808 -68.5185 171.6646 53.4957 50.3294 -69.4875 172.3435 175.0699 55.253 -62.9159 68.355 -171.5912 -53.8699 -50.4882 69.5656 -172.7131 -174.0017 -53.9478 63.7735 35.2896 -163.4608 153.1615 -45.5889 -83.7467 77.5029 -174.1141 67.4649 -55.0532 -54.1051 -172.5261 64.9558 63.3857 -55.0353 -177.5534 174.1798 -67.2582 55.2055 54.3501 172.9121 -64.6242 -63.6146 54.9474 177.411 60.0708 -178.6957 -61.8856 -60.1975 178.4527 61.7862</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="296">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</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="249">0.00052 0.00096 0.00175 0.00244 0.00283 0.00301 0.00345 0.00414 0.00486 0.00517 0.00532 0.00570 0.00677 0.00703 0.00751 0.00788 0.00939 0.00961 0.01028 0.01105 0.01175 0.01284 0.01358 0.01379 0.01518 0.01668 0.01688 0.01700 0.01747 0.01786 0.01795 0.01803 0.01864 0.01897 0.01912 0.02006 0.02029 0.02052 0.02064 0.02170 0.02178 0.02209 0.02246 0.02278 0.02369 0.02425 0.02499 0.02521 0.02555 0.02616 0.02657 0.02672 0.02747 0.02848 0.02919 0.02937 0.02963 0.02966 0.03238 0.03302 0.03686 0.03755 0.03807 0.03881 0.04052 0.04111 0.04177 0.04347 0.04361 0.04563 0.04604 0.04652 0.04683 0.04900 0.05128 0.05176 0.05241 0.05381 0.05668 0.05844 0.05985 0.06255 0.06402 0.06466 0.06782 0.06836 0.07107 0.07181 0.07661 0.08389 0.08702 0.08770 0.08842 0.09209 0.09320 0.09338 0.09857 0.10027 0.10124 0.10206 0.10351 0.10385 0.10407 0.10487 0.10592 0.10672 0.10682 0.10709 0.10766 0.10799 0.11071 0.11193 0.11364 0.11497 0.11562 0.11790 0.11856 0.11905 0.11959 0.12071 0.12162 0.12227 0.12723 0.12839 0.13593 0.14273 0.15498 0.15693 0.16551 0.17315 0.17537 0.17780 0.18115 0.18338 0.18356 0.18806 0.19203 0.19346 0.19398 0.19637 0.19882 0.20007 0.20425 0.20671 0.20704 0.20950 0.21144 0.21533 0.22208 0.22417 0.22957 0.23218 0.23508 0.23609 0.23902 0.24550 0.25133 0.25264 0.25392 0.26037 0.26306 0.26585 0.26801 0.27026 0.27587 0.28297 0.28370 0.28721 0.29086 0.29293 0.29995 0.30325 0.30733 0.30986 0.32840 0.32980 0.33091 0.33145 0.33190 0.33454 0.33487 0.33549 0.33622 0.33666 0.33874 0.33889 0.34001 0.34116 0.34394 0.34671 0.34855 0.34912 0.34926 0.35320 0.35438 0.35497 0.35818 0.36007 0.36061 0.36154 0.36183 0.36256 0.36414 0.36456 0.36555 0.36630 0.36742 0.36799 0.36820 0.36869 0.36907 0.37495 0.37589 0.38056 0.38395 0.38418 0.39124 0.39833 0.40564 0.41307 0.41589 0.41747 0.43147 0.43664 0.44504 0.44799 0.45301 0.45620 0.45827 0.46868 0.47025 0.47230 0.47397 0.47703 0.50950 0.51289 0.52019 0.52203 0.52558 0.53085 0.53706 0.54058 0.54687 0.55382 0.64364 0.66480 0.78042 0.82032 1.02310</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.23 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035757 0.00000011</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.002338 0.000358</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">-1.863455e-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">970</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">914</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">914</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1583</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">970</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">192</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">192</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8337.7854299672</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">85</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">85</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">85</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">0.0786061 0.0537040 0.0460131</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">-2817.72469426</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=11111111111111111111111111111111111</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   258 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  0 Test12= 1.39D-13 1.00D-09 XBig12= 1.01D+03 9.80D+00.</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">255 vectors produced by pass  1 Test12= 1.39D-13 1.00D-09 XBig12= 5.88D+02 5.48D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  2 Test12= 1.39D-13 1.00D-09 XBig12= 9.46D+00 2.55D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  3 Test12= 1.39D-13 1.00D-09 XBig12= 5.78D-02 1.53D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  4 Test12= 1.39D-13 1.00D-09 XBig12= 1.78D-04 9.62D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">235 vectors produced by pass  5 Test12= 1.39D-13 1.00D-09 XBig12= 2.80D-07 3.86D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">76 vectors produced by pass  6 Test12= 1.39D-13 1.00D-09 XBig12= 3.31D-10 9.51D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.39D-13 1.00D-09 XBig12= 3.47D-13 3.44D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.39D-13 1.00D-09 XBig12= 3.78D-16 1.59D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1590 with   258 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      540.91 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">PT104603.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Jun  2 05:19:30 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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1.85483 1.85820 1.86193 1.86676 1.86857 1.87044 1.87363 1.87609 1.88161 1.88671 1.89253 1.89623 1.89719 1.90229 1.90473 1.91078 1.91205 1.91800 1.92372 1.92617 1.93573 1.93724 1.94581 1.95067 1.95210 1.95771 1.96231 1.96746 1.97380 1.97468 1.98146 1.98481 1.99146 1.99526 2.00245 2.00662 2.01310 2.01782 2.02306 2.03042 2.03471 2.03807 2.04819 2.05176 2.06223 2.06492 2.06812 2.07001 2.07353 2.07542 2.08141 2.09479 2.10361 2.10695 2.11331 2.11844 2.12730 2.13450 2.13958 2.14799 2.15339 2.15858 2.17225 2.17385 2.17984 2.18208 2.18678 2.18812 2.19745 2.19951 2.20364 2.20844 2.21359 2.21663 2.22088 2.22299 2.22397 2.23267 2.23660 2.23850 2.23959 2.25263 2.26164 2.26451 2.27460 2.27602 2.28085 2.28355 2.28868 2.29411 2.29726 2.30199 2.30905 2.31216 2.32226 2.32429 2.32952 2.33930 2.34724 2.34963 2.36410 2.36543 2.37597 2.38256 2.39658 2.41361 2.41651 2.41915 2.43202 2.43636 2.44371 2.45114 2.46840 2.47597 2.48392 2.48595 2.49069 2.49575 2.49791 2.50879 2.51834 2.52920 2.52955 2.53466 2.53787 2.53912 2.54061 2.54736 2.55789 2.56181 2.56488 2.57026 2.57525 2.57939 2.57996 2.58595 2.59062 2.59572 2.60466 2.61348 2.61841 2.62590 2.62709 2.63180 2.63426 2.63905 2.64156 2.64613 2.65212 2.65392 2.66211 2.66948 2.67573 2.68086 2.69080 2.69765 2.70279 2.71077 2.71728 2.71894 2.72693 2.73496 2.74345 2.74593 2.75524 2.76892 2.77239 2.78272 2.78549 2.79798 2.80456 2.81307 2.82238 2.82733 2.83481 2.83586 2.84243 2.84951 2.85201 2.85944 2.86455 2.87016 2.87273 2.87941 2.88634 2.88978 2.90147 2.90990 2.92477 2.92899 2.93752 2.94309 2.95099 2.96434 2.96777 2.97849 2.98123 2.98762 2.99308 3.00210 3.02832 3.03689 3.03738 3.04057 3.04268 3.05491 3.07327 3.08879 3.09902 3.12663 3.15320 3.17177 3.18032 3.21188 3.22399 3.24321 3.25550 3.27534 3.28465 3.29735 3.34613 3.35102 3.39079 3.44633 3.45824 3.46777 3.51421 3.51547 3.52150 3.56431 3.59156 3.70617 3.71657 45.35750</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">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 Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="85">0.029025 -0.210749 0.171242 0.122487 0.009061 0.012864 0.087415 0.027836 0.027225 0.034615 -0.305004 0.245582 -0.286207 -0.318723 0.258651 -0.277434 0.137731 0.073288 0.010692 0.025119 0.037593 0.028138 0.054122 0.013543 0.025058 0.023989 -0.184562 -0.134189 0.130995 0.064231 -0.158133 0.164337 0.221620 -0.007380 -0.058150 -0.044611 -0.019245 0.015344 0.229381 -0.242217 -0.226251 -0.018542 0.208839 0.058337 0.049030 0.130750 0.039832 0.061409 0.218630 0.049346 0.061419 0.100132 0.071855 0.057267 -0.069601 -0.016897 0.044366 0.006375 0.019551 0.019255 0.024407 -0.026736 0.050088 0.008993 -0.005073 0.015063 0.141576 -0.287920 0.024252 -0.002101 0.005413 0.037165 0.235691 0.009979 0.011102 0.238103 0.006079 0.015235 0.021205 -0.019541 0.024191 -0.037554 -0.380977 -0.129952 0.121631</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="52">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 43 46 49 52 55 56 57 58 59 61 63 67 68 70 71 72 73 76 83 84</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="52">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 Cl C C C C C C C C C C C C O C C C C C O N</array>
<array dataType="xsd:double" dictRef="x:charge" size="52">0.029025 -0.210749 0.171242 0.122487 0.036897 0.040089 0.122030 -0.305004 0.245582 -0.286207 -0.318723 0.258651 -0.277434 0.137731 0.073288 0.038830 0.038662 0.062650 0.078112 -0.184562 -0.134189 0.130995 0.064231 -0.165513 0.164337 0.221620 -0.077395 -0.029267 0.229381 -0.242217 -0.226251 -0.018542 0.316207 0.231991 0.329395 0.229254 -0.069601 -0.016897 0.063621 -0.020361 0.028545 0.019333 0.065150 0.141576 -0.287920 0.022150 0.026494 0.058479 0.237356 0.224740 -0.380977 -0.008321</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">619.857 -3.380 589.282 -40.855 0.208 413.592</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1004.023 11.006 1047.116 -98.877 -21.743 731.066</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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