<?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-EXP-3-15</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">9-Apr-2025</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">66</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">66</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">140</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">140</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">699</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(ts,noeigen,gdiis,maxstep=10,recalc=30)</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>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-1.96693" y3="1.56489" z3="-0.25587"/>
<atom elementType="N" id="a2" x3="0.86914" y3="1.93014" z3="-0.56581"/>
<atom elementType="N" id="a3" x3="1.12712" y3="-0.79606" z3="-1.41865"/>
<atom elementType="N" id="a4" x3="-1.70185" y3="-1.16462" z3="-1.12663"/>
<atom elementType="C" id="a5" x3="-3.27025" y3="1.19573" z3="-0.16458"/>
<atom elementType="C" id="a6" x3="-4.05129" y3="2.30636" z3="0.30856"/>
<atom elementType="C" id="a7" x3="-3.19448" y3="3.33866" z3="0.49087"/>
<atom elementType="C" id="a8" x3="-1.8861" y3="2.86257" z3="0.13256"/>
<atom elementType="C" id="a9" x3="-0.72888" y3="3.62618" z3="0.17565"/>
<atom elementType="C" id="a10" x3="0.54181" y3="3.18447" z3="-0.15461"/>
<atom elementType="C" id="a11" x3="1.72408" y3="4.00373" z3="-0.1233"/>
<atom elementType="C" id="a12" x3="2.75231" y3="3.22514" z3="-0.53252"/>
<atom elementType="C" id="a13" x3="2.20447" y3="1.92472" z3="-0.81176"/>
<atom elementType="C" id="a14" x3="2.94085" y3="0.83771" z3="-1.2596"/>
<atom elementType="C" id="a15" x3="2.43266" y3="-0.42328" z3="-1.53024"/>
<atom elementType="C" id="a16" x3="3.21533" y3="-1.54073" z3="-1.97557"/>
<atom elementType="C" id="a17" x3="2.36276" y3="-2.58065" z3="-2.1378"/>
<atom elementType="C" id="a18" x3="1.05198" y3="-2.10427" z3="-1.79708"/>
<atom elementType="C" id="a19" x3="-0.10687" y3="-2.86232" z3="-1.8626"/>
<atom elementType="C" id="a20" x3="-1.38368" y3="-2.41284" z3="-1.55847"/>
<atom elementType="C" id="a21" x3="-2.5753" y3="-3.21233" z3="-1.64381"/>
<atom elementType="C" id="a22" x3="-3.60464" y3="-2.42347" z3="-1.25783"/>
<atom elementType="C" id="a23" x3="-3.04802" y3="-1.13823" z3="-0.93453"/>
<atom elementType="C" id="a24" x3="-3.78237" y3="-0.0545" z3="-0.4812"/>
<atom elementType="H" id="a25" x3="-5.11157" y3="2.2811" z3="0.47411"/>
<atom elementType="H" id="a26" x3="-3.40777" y3="4.3312" z3="0.83934"/>
<atom elementType="H" id="a27" x3="-0.82636" y3="4.65195" z3="0.5013"/>
<atom elementType="H" id="a28" x3="1.74249" y3="5.03472" z3="0.17503"/>
<atom elementType="H" id="a29" x3="3.78737" y3="3.48762" z3="-0.64086"/>
<atom elementType="H" id="a30" x3="3.99776" y3="0.98822" z3="-1.42249"/>
<atom elementType="H" id="a31" x3="4.27588" y3="-1.51454" z3="-2.13395"/>
<atom elementType="H" id="a32" x3="2.58321" y3="-3.57908" z3="-2.46329"/>
<atom elementType="H" id="a33" x3="-0.00855" y3="-3.88735" z3="-2.1902"/>
<atom elementType="H" id="a34" x3="-2.60182" y3="-4.23754" z3="-1.95992"/>
<atom elementType="H" id="a35" x3="-4.64677" y3="-2.66997" z3="-1.19026"/>
<atom elementType="H" id="a36" x3="-4.84743" y3="-0.19476" z3="-0.36367"/>
<atom elementType="Ir" id="a37" x3="-0.41406" y3="0.3770" z3="-0.82089"/>
<atom elementType="C" id="a38" x3="-0.77518" y3="1.03913" z3="-2.78703"/>
<atom elementType="H" id="a39" x3="-0.84793" y3="2.1259" z3="-2.82675"/>
<atom elementType="H" id="a40" x3="0.03524" y3="0.73538" z3="-3.4490"/>
<atom elementType="H" id="a41" x3="-1.70402" y3="0.62974" z3="-3.18298"/>
<atom elementType="C" id="a42" x3="-0.25218" y3="-0.16932" z3="1.3350"/>
<atom elementType="C" id="a43" x3="-1.31089" y3="-1.0504" z3="1.80082"/>
<atom elementType="C" id="a44" x3="-2.44288" y3="-0.52946" z3="2.43894"/>
<atom elementType="C" id="a45" x3="-1.23896" y3="-2.43204" z3="1.58494"/>
<atom elementType="C" id="a46" x3="-3.48067" y3="-1.36208" z3="2.80796"/>
<atom elementType="H" id="a47" x3="-2.50427" y3="0.53446" z3="2.61108"/>
<atom elementType="C" id="a48" x3="-2.26985" y3="-3.25805" z3="1.98154"/>
<atom elementType="H" id="a49" x3="-0.35981" y3="-2.84891" z3="1.1139"/>
<atom elementType="C" id="a50" x3="-3.40083" y3="-2.72711" z3="2.58336"/>
<atom elementType="H" id="a51" x3="-4.35556" y3="-0.94103" z3="3.28113"/>
<atom elementType="H" id="a52" x3="-2.19661" y3="-4.3219" z3="1.81241"/>
<atom elementType="H" id="a53" x3="-4.21251" y3="-3.3745" z3="2.87872"/>
<atom elementType="C" id="a54" x3="0.15484" y3="0.89258" z3="2.27475"/>
<atom elementType="O" id="a55" x3="-0.46506" y3="1.85989" z3="2.64147"/>
<atom elementType="O" id="a56" x3="1.42749" y3="0.64755" z3="2.71956"/>
<atom elementType="C" id="a57" x3="1.79565" y3="-0.64726" z3="2.32724"/>
<atom elementType="H" id="a58" x3="0.93595" y3="-0.80111" z3="1.41494"/>
<atom elementType="C" id="a59" x3="1.39459" y3="-1.70838" z3="3.36877"/>
<atom elementType="H" id="a60" x3="1.15831" y3="-2.62549" z3="2.87079"/>
<atom elementType="H" id="a61" x3="2.20772" y3="-1.86917" z3="4.04543"/>
<atom elementType="H" id="a62" x3="0.5391" y3="-1.36775" z3="3.91374"/>
<atom elementType="C" id="a63" x3="3.22211" y3="-0.80844" z3="1.76972"/>
<atom elementType="H" id="a64" x3="3.93224" y3="-0.54149" z3="2.52427"/>
<atom elementType="H" id="a65" x3="3.37791" y3="-1.82584" z3="1.47726"/>
<atom elementType="H" id="a66" x3="3.3473" y3="-0.16999" z3="0.92025"/>
</atomArray>
<bondArray/>
<formula concise="C32H27IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">664.5850000000003</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/32C.Ir.4N.2O.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;59;63;37;1;2;3;4;55;56;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;58;60;61;62;64;65;66/rA:66nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0O0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9669,1.5649,-.2559;.8691,1.9301,-.5658;1.1271,-.7961,-1.4186;-1.7019,-1.1646,-1.1266;-3.2702,1.1957,-.1646;-4.0513,2.3064,.3086;-3.1945,3.3387,.4909;-1.8861,2.8626,.1326;-.7289,3.6262,.1757;.5418,3.1845,-.1546;1.7241,4.0037,-.1233;2.7523,3.2251,-.5325;2.2045,1.9247,-.8118;2.9409,.8377,-1.2596;2.4327,-.4233,-1.5302;3.2153,-1.5407,-1.9756;2.3628,-2.5806,-2.1378;1.052,-2.1043,-1.7971;-.1069,-2.8623,-1.8626;-1.3837,-2.4128,-1.5585;-2.5753,-3.2123,-1.6438;-3.6046,-2.4235,-1.2578;-3.048,-1.1382,-.9345;-3.7824,-.0545,-.4812;-5.1116,2.2811,.4741;-3.4078,4.3312,.8393;-.8264,4.652,.5013;1.7425,5.0347,.175;3.7874,3.4876,-.6409;3.9978,.9882,-1.4225;4.2759,-1.5145,-2.134;2.5832,-3.5791,-2.4633;-.0086,-3.8874,-2.1902;-2.6018,-4.2375,-1.9599;-4.6468,-2.67,-1.1903;-4.8474,-.1948,-.3637;-.4141,.377,-.8209;-.7752,1.0391,-2.787;-.8479,2.1259,-2.8268;.0352,.7354,-3.449;-1.704,.6297,-3.183;-.2522,-.1693,1.335;-1.3109,-1.0504,1.8008;-2.4429,-.5295,2.4389;-1.239,-2.432,1.5849;-3.4807,-1.3621,2.808;-2.5043,.5345,2.6111;-2.2698,-3.258,1.9815;-.3598,-2.8489,1.1139;-3.4008,-2.7271,2.5834;-4.3556,-.941,3.2811;-2.1966,-4.3219,1.8124;-4.2125,-3.3745,2.8787;.1548,.8926,2.2748;-.4651,1.8599,2.6415;1.4275,.6475,2.7196;1.7956,-.6473,2.3272;.9359,-.8011,1.4149;1.3946,-1.7084,3.3688;1.1583,-2.6255,2.8708;2.2077,-1.8692,4.0454;.5391,-1.3678,3.9137;3.2221,-.8084,1.7697;3.9322,-.5415,2.5243;3.3779,-1.8258,1.4773;3.3473,-.17,.9203;</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=ir_ts_F.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=(ts,noeigen,gdiis,maxstep=10,recalc=30) b3lyp def2svp em=gd3bj f</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,38=1,71=30/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(3)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,44=-1/16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,44=-1/16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</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="74">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="74">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 44 44 45 45 46 46 48 48 50 54 54 56 57 57 57 59 59 59 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="74">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 63 60 61 62 64 65 66</array>
<array dataType="xsd:double" dictRef="cc:distance" size="74">1.3577 1.357 2.0351 1.36 1.3578 2.0307 1.3623 1.3639 2.027 1.3586 1.3601 2.0319 1.4378 1.3877 1.3539 1.0734 1.4377 1.0733 1.3871 1.3852 1.0806 1.4387 1.3531 1.0734 1.4385 1.0733 1.3872 1.3862 1.0799 1.4351 1.3545 1.0726 1.4357 1.073 1.3863 1.3874 1.0806 1.4375 1.3531 1.0732 1.4374 1.073 1.3854 1.0807 2.1058 2.2299 1.0899 1.0896 1.0895 1.454 1.4753 1.4 1.4003 1.3807 1.0795 1.3792 1.081 1.3857 1.0801 1.3868 1.0797 1.0794 1.206 1.3702 1.4021 1.263 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="133">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="133">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 42 42 55 54 56 56 56 58 58 59 57 57 57 60 60 61 57 57 57 64 64 65</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 56 57 57 57 57 57 57 59 59 59 59 59 59 63 63 63 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="133">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 55 56 56 57 58 59 63 59 63 63 60 61 62 61 62 62 64 65 66 65 66 66</array>
<array dataType="xsd:double" dictRef="cc:angle" size="133">107.335 126.3313 126.3137 107.1663 126.2487 126.5571 107.0099 126.4735 126.5141 107.1287 126.6187 126.2525 109.485 125.7263 124.7882 106.8276 124.6891 128.4833 106.8516 128.5379 124.6093 109.5001 125.8049 124.6942 125.6151 117.1715 117.2121 125.9423 109.5119 124.5435 106.8698 124.5458 128.5844 106.8276 128.5083 124.6642 109.6194 125.7074 124.6728 125.5363 117.3228 117.137 125.7507 109.5721 124.6772 106.96 124.4735 128.5661 106.9481 128.4187 124.6315 109.4999 125.7072 124.7884 125.577 117.1911 117.2273 125.6524 109.6166 124.7288 106.8237 124.7007 128.4756 106.9098 128.5264 124.5637 109.5211 125.8776 124.5963 125.721 117.1189 117.16 90.0494 90.0589 86.8378 85.9847 89.955 89.1498 91.15 89.9101 92.1213 95.0562 89.3914 90.321 111.0381 110.6115 111.5529 107.7855 107.7287 107.971 113.912 117.3571 115.6573 120.616 120.7384 118.6178 120.3418 119.0385 120.5951 120.5438 119.3049 120.1471 120.4922 119.3943 120.1121 120.3354 119.6268 120.0351 119.6348 120.2076 120.1571 128.9927 109.5311 121.4747 108.5526 97.8088 112.252 116.1779 103.1397 110.8709 114.4537 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="6">A134 A135 A136 A137 A138 A139</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 2 38 1 2 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">37 37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">3 4 42 3 4 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">2 1 1 2 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">180.0044</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1083</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">172.8224</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">181.0411</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.533</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7049</scalar>
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="219">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="219">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 2 2 3 3 4 4 37 37 54 54 37 37 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 42 55 54 54 54 56 56 56 58 58 58 63 63 63 56 56 56 58 58 58 59 59 59</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="219">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="219">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 56 56 57 57 57 59 59 59 59 59 59 59 59 59 63 63 63 63 63 63 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="219">6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 54 43 54 43 54 43 54 44 45 44 45 55 56 55 56 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 57 57 58 59 63 60 61 62 60 61 62 60 61 62 64 65 66 64 65 66 64 65 66</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="219">-0.2673 179.4799 178.1821 -2.0707 0.1961 -179.49 -178.2536 2.0602 -179.691 1.7761 91.1633 -88.5416 -1.528 179.939 -90.6737 89.6214 178.7379 -0.7319 0.5623 -178.9074 0.6142 -179.584 178.7825 -1.4157 0.3062 179.2651 87.1429 -85.6786 -177.5235 1.4353 -90.6868 96.4917 179.0526 -0.9068 -0.4008 179.6397 1.0308 -178.2281 -179.516 1.225 -0.5864 177.9488 88.5611 -91.7369 -179.9361 -1.4009 -90.7886 88.9134 -179.5123 -0.0251 0.4208 179.9081 0.0219 179.2353 -179.9116 -0.6982 179.5943 0.635 92.7574 -94.4207 -0.4849 -179.4442 -87.3218 85.5001 0.2398 -179.7017 -179.5103 0.5482 0.4843 -179.52 -179.806 0.1898 -0.1132 -179.7112 179.8254 0.2274 -0.047 179.6434 179.5709 -0.7386 -0.9106 179.5299 179.4492 -0.1103 -0.5052 178.888 179.0541 -1.5527 0.5775 -179.4339 -178.9014 1.0873 -0.1882 179.8294 179.8237 -0.1586 -0.2575 179.9382 179.7258 -0.0785 0.0219 179.2761 179.7949 -0.9509 0.954 -179.0925 -178.3015 1.6521 0.4341 -179.3636 -179.5259 0.6764 0.1986 179.7417 179.9852 -0.4717 -0.7706 178.4967 179.6644 -1.0682 0.2644 179.467 -178.8851 0.3176 -1.1466 179.441 179.651 0.2386 0.0189 179.9457 179.5119 -0.5612 -0.005 -179.9006 -179.9282 0.1762 -0.0103 -179.236 179.8905 0.6648 1.0103 -178.9855 -179.8904 0.1139 49.6799 169.3041 -70.4992 -40.4166 79.2076 -160.5957 -130.34 -10.7158 109.4808 139.7725 -100.6033 19.5934 73.2737 -66.4285 163.2425 23.5404 -106.701 113.5969 -16.7628 -156.4649 -96.1574 81.8966 44.2546 -137.6913 70.6265 -108.9224 -68.3837 112.0673 176.147 -2.0604 -1.9476 179.8449 -177.4309 3.3182 0.6613 -178.5896 1.6804 -178.7513 179.8597 -0.572 0.906 -179.6824 -179.8494 -0.4378 -0.0931 179.6564 -179.6583 0.0912 -1.2007 179.0497 179.3901 -0.3595 -11.0679 169.3432 18.9803 -88.7194 136.8923 147.6924 -92.3075 27.6925 43.4362 163.4362 -76.5638 -77.0978 42.9022 162.9022 61.7489 -178.2511 -58.2511 172.2032 -67.7968 52.2032 -71.6513 48.3488 168.3487</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="219">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">742</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">699</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1204</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">742</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5141.8076589762</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">T</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 32 out of a maximum of 396</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="192">-0.02676 0.00005 0.00115 0.00172 0.00222 0.00658 0.00803 0.00889 0.00927 0.00976 0.01041 0.01092 0.01189 0.01203 0.01413 0.01425 0.01427 0.01432 0.01522 0.01568 0.01579 0.01584 0.01752 0.01761 0.01807 0.01860 0.01896 0.01945 0.01980 0.01991 0.02010 0.02015 0.02114 0.02136 0.02391 0.02413 0.02487 0.02623 0.02670 0.02844 0.02860 0.02882 0.02961 0.02996 0.03053 0.03212 0.03346 0.03490 0.03527 0.04082 0.04139 0.04182 0.04226 0.04293 0.04326 0.04361 0.04396 0.04441 0.04612 0.04649 0.05096 0.05607 0.05674 0.07166 0.07668 0.07733 0.08880 0.09306 0.09321 0.09325 0.09352 0.09426 0.09975 0.10060 0.10211 0.10235 0.10317 0.10361 0.10769 0.11299 0.11393 0.11502 0.11527 0.11690 0.11708 0.11913 0.12051 0.12088 0.12148 0.12363 0.12621 0.12679 0.13630 0.13963 0.14177 0.14190 0.14204 0.14794 0.16536 0.16582 0.16629 0.16676 0.16891 0.17711 0.18296 0.19028 0.19108 0.19216 0.19287 0.19716 0.19904 0.20971 0.20976 0.21294 0.21341 0.21383 0.21413 0.21653 0.21915 0.22126 0.23273 0.27085 0.27186 0.27476 0.28029 0.29041 0.30022 0.30263 0.30517 0.30640 0.32189 0.32322 0.32418 0.32959 0.33100 0.33373 0.33493 0.33631 0.34007 0.34105 0.34436 0.34497 0.34634 0.34712 0.34778 0.35291 0.35381 0.35641 0.35794 0.35861 0.35889 0.36011 0.36041 0.36152 0.36198 0.36361 0.36375 0.36542 0.36722 0.36864 0.36884 0.36950 0.36974 0.37047 0.37095 0.37108 0.37916 0.40267 0.40297 0.40482 0.41041 0.42247 0.43138 0.43157 0.43256 0.44405 0.44506 0.46281 0.46652 0.46723 0.46889 0.47010 0.47495 0.50749 0.52034 0.53713 0.54336 0.54581 0.54626 0.65121 0.92964 2.51165</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R66       R46      D199      A120      D171</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.74197  -0.35119  -0.18133   0.16852  -0.16325</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D172      D213      D167      D200      D211</scalar>
</module>
<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">0.00121445 0.00000430 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000414 0.00000002 0.00000002</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="432">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 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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<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 NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.501107e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="74">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</array>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C32H27IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">664.5850000000003</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/32C.Ir.4N.2O.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;59;63;37;1;2;3;4;55;56;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;58;60;61;62;64;65;66/rA:66nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0O0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.573,1.9831,-.682;2.1002,.9917,-.3031;1.2043,-1.6615,-.9228;-1.461,-.6791,-1.3171;-1.8864,2.2531,-.8951;-2.1276,3.6553,-.6873;-.9394,4.2122,-.3539;.0322,3.1524,-.3538;1.3794,3.3165,-.0672;2.3293,2.3083,-.0511;3.7265,2.5084,.2273;4.3244,1.2988,.1249;3.2948,.3526,-.2123;3.5038,-1.0048,-.4078;2.5251,-1.9326,-.729;2.7591,-3.337,-.9091;1.5672,-3.8993,-1.2217;.5971,-2.8411,-1.2393;-.7446,-3.0031,-1.5483;-1.691,-1.9896,-1.5916;-3.0766,-2.1767,-1.9257;-3.6661,-.9614,-1.8466;-2.6446,-.0253,-1.4638;-2.8544,1.3292,-1.2623;-3.0842,4.1319,-.7866;-.7233,5.2374,-.1209;1.7153,4.3157,.1704;4.1699,3.4562,.4668;5.3599,1.0515,.2611;4.5159,-1.3692,-.3133;3.7151,-3.8118,-.8028;1.35,-4.9292,-1.4304;-1.079,-4.0024,-1.7877;-3.5208,-3.1187,-2.1847;-4.6923,-.7034,-2.0248;-3.86,1.6989,-1.4033;.314,.1543,-.7847;.6952,.5823,-2.8111;1.1517,1.5655,-2.9241;1.378,-.1526,-3.2365;-.2205,.5718,-3.4015;-.2209,-.0525,1.3702;-1.6371,-.2821,1.6065;-2.4899,.7836,1.9184;-2.1837,-1.5657,1.4873;-3.8465,.5718,2.0636;-2.0753,1.7756,2.0143;-3.5367,-1.7703,1.6606;-1.532,-2.4002,1.2695;-4.3768,-.7022,1.9371;-4.493,1.4084,2.2843;-3.9416,-2.7671,1.5704;-5.4374,-.8634,2.057;.4474,.8526,2.3245;.2981,2.0396,2.4764;1.3416,.1414,3.0809;1.125,-1.2261,2.8594;.489,-1.1253,1.7729;.0788,-1.8147,3.8241;-.4599,-2.5972,3.3318;.5722,-2.2097,4.6875;-.6028,-1.046,4.1232;2.385,-2.0931,2.6792;2.9759,-2.053,3.5703;2.0968,-3.1056,2.4876;2.9576,-1.723,1.8545;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1349865 0.1154689 0.1022114</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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>
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="66">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O O C H C H H H C H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">4.3071</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-218.3708 -222.2527 -251.7828</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0800 4.4221 -7.6914</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4313 8.5494 -20.9807 -4.0800 4.4221 -7.6914</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">34.8740 21.5941 -46.1444 17.1937 6.8608 -17.7464 9.2687 -36.8374 -30.1662 -11.5158</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7110.2906 -5582.8716 -4354.9404 -57.5638 45.8447 47.7842 58.3415 38.0620 -116.9248 -2120.0689 -2033.9774 -1756.9405 5.3422 39.7877 -44.6335</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-1.151668" y3="1.526331" z3="-0.943684">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
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</property>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
<atom elementType="H" id="a30" x3="4.793864" y3="0.342904" z3="0.131981">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="5.032516" y3="-2.268795" z3="-0.261455">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="3.280991" y3="-4.26038" z3="-0.847352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="0.673888" y3="-4.343131" z3="-1.336971">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="-1.889842" y3="-4.477567" z3="-2.018193">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-3.858075" y3="-2.630473" z3="-2.326412">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-4.001425" y3="-0.013871" z3="-1.969951">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Ir" id="a37" x3="0.358063" y3="0.135323" z3="-0.754989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.793547" y3="0.517288" z3="-2.766939">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="0.976635" y3="1.591995" z3="-2.918164">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="1.694951" y3="-0.043159" z3="-3.061981">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-0.049193" y3="0.20515" z3="-3.402747">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-0.294936" y3="-0.070615" z3="1.421033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-1.742218" y3="-0.246825" z3="1.599796">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="-2.563047" y3="0.85091" z3="1.926727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="-2.340572" y3="-1.505033" z3="1.396478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="-3.945411" y3="0.690354" z3="2.01698">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-2.107889" y3="1.830893" z3="2.069727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="-3.717483" y3="-1.663865" z3="1.523345">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-1.717375" y3="-2.358651" z3="1.123859">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="-4.52938" y3="-0.564408" z3="1.822379">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-4.570856" y3="1.557125" z3="2.243266">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-4.161666" y3="-2.648764" z3="1.362148">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-5.612272" y3="-0.685961" z3="1.900799">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="0.409571" y3="0.853735" z3="2.343525">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="0.280731" y3="2.034157" z3="2.486245">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a56" x3="1.322963" y3="0.100165" z3="3.067379">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a57" x3="0.90345" y3="-1.219735" z3="2.928204">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a58" x3="0.316649" y3="-1.12983" z3="1.686675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a59" x3="-0.120806" y3="-1.662741" z3="3.934919">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a60" x3="-0.581004" y3="-2.615144" z3="3.63506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="0.38665" y3="-1.81373" z3="4.903643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a62" x3="-0.914595" y3="-0.916994" z3="4.070943">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a63" x3="2.028218" y3="-2.168584" z3="2.63569">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a64" x3="2.58518" y3="-2.342681" z3="3.573913">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a65" x3="1.651515" y3="-3.136044" z3="2.275604">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a66" x3="2.71596" y3="-1.747302" z3="1.895921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C32H27IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">664.5850000000003</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/32C.Ir.4N.2O.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;59;63;37;1;2;3;4;55;56;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;58;60;61;62;64;65;66/rA:66nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0O0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1517,1.5263,-.9437;1.6746,1.637,-.2554;1.8803,-1.2379,-.6399;-.9418,-1.3504,-1.3311;-2.4412,1.2724,-1.3321;-3.1921,2.5111,-1.3252;-2.3314,3.4979,-.9395;-1.0439,2.8734,-.711;.122,3.5395,-.3418;1.3773,2.9706,-.1438;2.5778,3.6985,.2116;3.5899,2.7877,.2929;3.0175,1.4917,-.011;3.7229,.2928,-.0727;3.2026,-.9641,-.3787;3.9593,-2.195,-.4297;3.0765,-3.1984,-.7212;1.7729,-2.5898,-.864;.5979,-3.2626,-1.2017;-.6497,-2.688,-1.436;-1.8389,-3.4022,-1.8552;-2.8271,-2.4733,-2.0141;-2.2573,-1.1843,-1.6828;-2.9499,.0238,-1.6814;-4.2451,2.5963,-1.5875;-2.531,4.5618,-.8232;.0457,4.6186,-.1988;2.622,4.774,.3737;4.6375,2.9601,.5331;4.7939,.3429,.132;5.0325,-2.2688,-.2615;3.281,-4.2604,-.8474;.6739,-4.3431,-1.337;-1.8898,-4.4776,-2.0182;-3.8581,-2.6305,-2.3264;-4.0014,-.0139,-1.97;.3581,.1353,-.755;.7935,.5173,-2.7669;.9766,1.592,-2.9182;1.695,-.0432,-3.062;-.0492,.2051,-3.4027;-.2949,-.0706,1.421;-1.7422,-.2468,1.5998;-2.563,.8509,1.9267;-2.3406,-1.505,1.3965;-3.9454,.6904,2.017;-2.1079,1.8309,2.0697;-3.7175,-1.6639,1.5233;-1.7174,-2.3587,1.1239;-4.5294,-.5644,1.8224;-4.5709,1.5571,2.2433;-4.1617,-2.6488,1.3621;-5.6123,-.686,1.9008;.4096,.8537,2.3435;.2807,2.0342,2.4862;1.323,.1002,3.0674;.9034,-1.2197,2.9282;.3166,-1.1298,1.6867;-.1208,-1.6627,3.9349;-.581,-2.6151,3.6351;.3866,-1.8137,4.9036;-.9146,-.917,4.0709;2.0282,-2.1686,2.6357;2.5852,-2.3427,3.5739;1.6515,-3.136,2.2756;2.716,-1.7473,1.8959;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1336049 0.1136984 0.1003165</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111</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  77.</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  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   201 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  0 Test12= 7.83D-14 1.00D-09 XBig12= 1.80D-01 1.34D-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">195 vectors produced by pass  1 Test12= 7.83D-14 1.00D-09 XBig12= 5.76D-02 3.86D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  2 Test12= 7.83D-14 1.00D-09 XBig12= 6.54D-04 4.75D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  3 Test12= 7.83D-14 1.00D-09 XBig12= 3.85D-06 2.92D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  4 Test12= 7.83D-14 1.00D-09 XBig12= 1.04D-08 1.21D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  5 Test12= 7.83D-14 1.00D-09 XBig12= 1.65D-11 3.66D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">63 vectors produced by pass  6 Test12= 7.83D-14 1.00D-09 XBig12= 1.95D-14 1.36D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1224 with   201 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1226.736 -39.842 1214.382 135.540 82.364 592.892</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="66">7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 77 6 1 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 8 8 6 1 6 1 1 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001664610 -0.001337891 0.000086807</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257336 -0.002423426 0.000652856</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993121 0.001399029 0.000365736</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001262086 0.002095571 -0.000659392</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010609169 -0.005920599 -0.001711454</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397578 -0.002912083 -0.000313462</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002999958 0.001733552 0.000464014</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003391221 0.011943567 0.001332316</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000156488 -0.004948483 -0.002675056</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005858579 0.010886617 0.003148880</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649365 0.000795425 0.000864469</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001674396 -0.001630794 -0.000648810</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011475399 -0.002946556 -0.002522078</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764487 0.000519361 -0.000667700</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007742325 0.006133185 -0.002208389</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001638189 0.003187675 0.001164671</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002601439 -0.002498251 0.000113431</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361039 -0.009454499 -0.001682434</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673216 0.004534792 0.001696462</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005513461 -0.008028818 -0.004245312</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002216772 -0.001322041 -0.001040796</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884871 0.001760443 0.001071072</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010048189 0.003325948 0.001809655</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005090263 0.001461565 -0.001837421</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010999884 -0.000428129 0.001494729</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002064172 0.010285074 0.003477473</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567374 0.006522495 0.002260232</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000118638 0.010586701 0.002983732</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010845251 0.002605676 -0.001168503</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007789714 0.001139341 -0.000591202</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011635637 0.000274812 -0.002153504</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002186303 -0.010712698 -0.003589243</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000652906 -0.006982613 -0.002267472</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087278 -0.010798129 -0.003331705</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010960954 -0.002505914 0.000825514</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006860955 -0.001042643 0.001037283</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004885377 -0.005325594 0.006619711</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852797 -0.000409860 0.004563016</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000125133 0.007953425 0.001912033</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007697690 -0.003649005 -0.003088606</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007090836 -0.004232169 -0.001015543</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009363845 0.008644772 -0.013583850</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003383821 -0.003160180 0.002676596</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002993504 0.006001092 0.001709484</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002714412 0.000806320 -0.002882889</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002940309 -0.000621233 0.001712385</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403443 0.007130280 0.001298750</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000592407 -0.003592369 -0.000195704</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004551378 -0.002548972 -0.005093184</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149457 -0.001180466 0.001144853</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007329904 0.003638849 0.003658520</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000694997 -0.008811647 -0.001720428</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006944915 -0.005645960 0.002491374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002242679 0.017116885 0.010991646</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002115347 -0.010287492 -0.005313832</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012774032 0.004828030 -0.002257377</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000096 -0.020876083 0.010652901</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014159328 -0.006259222 -0.005815059</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010137489 0.024664474 -0.020516570</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003406374 -0.018707102 -0.006839108</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.016243803 -0.003709455 0.014984253</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.016028763 0.003487257 0.010242400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.041648841 0.011352897 0.004702981</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.013176691 0.006078657 0.017281934</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002586632 -0.019201622 -0.005612592</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004670249 0.011218236 -0.014243495</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.041648841</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007399607</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111</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  77.</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  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   201 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  0 Test12= 7.83D-14 1.00D-09 XBig12= 2.02D-01 1.29D-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">195 vectors produced by pass  1 Test12= 7.83D-14 1.00D-09 XBig12= 6.01D-02 5.67D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  2 Test12= 7.83D-14 1.00D-09 XBig12= 7.60D-04 3.65D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  3 Test12= 7.83D-14 1.00D-09 XBig12= 4.11D-06 3.36D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  4 Test12= 7.83D-14 1.00D-09 XBig12= 1.03D-08 1.36D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">184 vectors produced by pass  5 Test12= 7.83D-14 1.00D-09 XBig12= 1.68D-11 3.76D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">60 vectors produced by pass  6 Test12= 7.83D-14 1.00D-09 XBig12= 1.99D-14 1.18D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.11D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1219 with   201 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1708.59038077</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT264210.599S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-04-10T01:04:04.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 42 43 44 45 46 48 50 54 55 56 57 59 63</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="39">N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C C C C C C C O O C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="39">-0.280413 -0.290025 -0.289412 -0.281595 0.158992 -0.040552 -0.026995 0.187782 -0.082890 0.169853 -0.022725 -0.039701 0.168489 -0.111728 0.142874 -0.039818 -0.040277 0.170288 -0.125970 0.168711 -0.044446 -0.022250 0.176692 -0.095559 0.363309 0.067233 -0.258518 0.015279 0.046846 0.016824 0.000326 0.001662 0.001731 0.296393 -0.195264 -0.271542 0.000331 0.190811 0.215254</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="66">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O O C H C H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="66">-0.293375 -0.300089 -0.299384 -0.297251 0.173173 0.001635 -0.003369 0.164426 -0.041789 0.181725 0.007965 0.000486 0.170405 -0.059137 0.135746 -0.005808 -0.006438 0.148793 -0.076219 0.152495 -0.009424 0.001115 0.169581 -0.048646 -0.030907 -0.028538 -0.036531 -0.027578 -0.029748 -0.036645 -0.027547 -0.029153 -0.038892 -0.030680 -0.030239 -0.038700 0.317495 -0.020345 0.041149 0.032594 0.034043 -0.247145 0.011397 0.030567 0.034726 0.019798 0.002699 0.007621 -0.018266 0.021067 -0.017307 -0.021219 -0.019401 0.304370 -0.180512 -0.271944 -0.125235 0.121658 0.118997 0.028993 0.039860 0.047588 0.103695 0.033717 0.033856 0.054027</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 42 43 44 45 46 48 50 54 55 56 57 59 63</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="39">N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C C C C C C C O O C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="39">-0.293375 -0.300089 -0.299384 -0.297251 0.173173 -0.029272 -0.031907 0.164426 -0.078321 0.181725 -0.019613 -0.029261 0.170405 -0.095783 0.135746 -0.033355 -0.035591 0.148793 -0.115111 0.152495 -0.040104 -0.029124 0.169581 -0.087346 0.317495 0.087440 -0.125487 0.011397 0.033265 0.016460 0.002491 -0.013599 0.001667 0.304370 -0.180512 -0.271944 -0.125235 0.235439 0.225295</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1255.031 -47.511 1249.398 176.576 71.498 585.822</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9401 -3.6684 2.8180</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.7204</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.5165 -222.4363 -248.8946</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9791 5.5329 -8.9020</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0993 8.1795 -18.2788 -3.9791 5.5329 -8.9020</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">43.2936 20.7229 -25.9600 18.7658 8.1566 -23.1475 7.2825 -39.6802 -27.8796 -11.5264</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7245.2609 -5627.5011 -4326.0250 3.1038 81.5468 -16.6456 40.4379 38.9678 -134.5103 -2207.8870 -2075.1298 -1783.8622 24.9917 28.2903 -43.3355</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
</atom>
<atom elementType="C" id="a63" x3="2.028218" y3="-2.168584" z3="2.63569">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a64" x3="2.58518" y3="-2.342681" z3="3.573913">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a65" x3="1.651515" y3="-3.136044" z3="2.275604">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a66" x3="2.71596" y3="-1.747302" z3="1.895921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C32H27IrN4O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">664.5850000000003</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/32C.Ir.4N.2O.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;59;63;37;1;2;3;4;55;56;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;58;60;61;62;64;65;66/rA:66nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0O0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1517,1.5263,-.9437;1.6746,1.637,-.2554;1.8803,-1.2379,-.6399;-.9418,-1.3504,-1.3311;-2.4412,1.2724,-1.3321;-3.1921,2.5111,-1.3252;-2.3314,3.4979,-.9395;-1.0439,2.8734,-.711;.122,3.5395,-.3418;1.3773,2.9706,-.1438;2.5778,3.6985,.2116;3.5899,2.7877,.2929;3.0175,1.4917,-.011;3.7229,.2928,-.0727;3.2026,-.9641,-.3787;3.9593,-2.195,-.4297;3.0765,-3.1984,-.7212;1.7729,-2.5898,-.864;.5979,-3.2626,-1.2017;-.6497,-2.688,-1.436;-1.8389,-3.4022,-1.8552;-2.8271,-2.4733,-2.0141;-2.2573,-1.1843,-1.6828;-2.9499,.0238,-1.6814;-4.2451,2.5963,-1.5875;-2.531,4.5618,-.8232;.0457,4.6186,-.1988;2.622,4.774,.3737;4.6375,2.9601,.5331;4.7939,.3429,.132;5.0325,-2.2688,-.2615;3.281,-4.2604,-.8474;.6739,-4.3431,-1.337;-1.8898,-4.4776,-2.0182;-3.8581,-2.6305,-2.3264;-4.0014,-.0139,-1.97;.3581,.1353,-.755;.7935,.5173,-2.7669;.9766,1.592,-2.9182;1.695,-.0432,-3.062;-.0492,.2051,-3.4027;-.2949,-.0706,1.421;-1.7422,-.2468,1.5998;-2.563,.8509,1.9267;-2.3406,-1.505,1.3965;-3.9454,.6904,2.017;-2.1079,1.8309,2.0697;-3.7175,-1.6639,1.5233;-1.7174,-2.3587,1.1239;-4.5294,-.5644,1.8224;-4.5709,1.5571,2.2433;-4.1617,-2.6488,1.3621;-5.6123,-.686,1.9008;.4096,.8537,2.3435;.2807,2.0342,2.4862;1.323,.1002,3.0674;.9034,-1.2197,2.9282;.3166,-1.1298,1.6867;-.1208,-1.6627,3.9349;-.581,-2.6151,3.6351;.3866,-1.8137,4.9036;-.9146,-.917,4.0709;2.0282,-2.1686,2.6357;2.5852,-2.3427,3.5739;1.6515,-3.136,2.2756;2.716,-1.7473,1.8959;</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 =  0 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="74">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="74">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 43 43 44 44 45 45 46 46 48 48 50 54 54 56 57 57 57 59 59 59 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="74">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 63 60 61 62 64 65 66</array>
<array dataType="xsd:double" dictRef="cc:distance" size="74">1.3704 1.3712 2.0615 1.3709 1.3726 2.0586 1.3754 1.3745 2.0533 1.3731 1.3718 2.0564 1.4485 1.3928 1.365 1.0885 1.4491 1.0887 1.3926 1.3924 1.0912 1.4482 1.364 1.0885 1.449 1.0886 1.3923 1.3943 1.0915 1.4458 1.368 1.0888 1.4457 1.0888 1.3955 1.3934 1.0917 1.4492 1.3656 1.0888 1.4477 1.0886 1.3926 1.091 2.0937 2.2812 1.1006 1.1017 1.1009 1.4689 1.4838 1.4091 1.408 1.3946 1.0899 1.3918 1.0915 1.3976 1.0926 1.3991 1.0924 1.0925 1.196 1.3878 1.3919 1.3762 1.5029 1.5003 1.0994 1.104 1.0976 1.1049 1.0989 1.0944</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="133">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="133">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 42 42 55 54 56 56 56 58 58 59 57 57 57 60 60 61 57 57 57 64 64 65</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 56 57 57 57 57 57 57 59 59 59 59 59 59 63 63 63 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="133">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 55 56 56 57 58 59 63 59 63 63 60 61 62 61 62 62 64 65 66 65 66 66</array>
<array dataType="xsd:double" dictRef="cc:angle" size="133">107.702 126.1582 126.1387 107.4978 126.204 126.2741 107.5685 126.1743 126.2082 107.5959 126.2112 126.1927 109.1469 125.5106 125.3423 107.0179 124.5595 128.4225 107.0509 128.3904 124.5563 109.0717 125.5018 125.4137 126.656 116.6998 116.643 125.5531 109.2174 125.2294 107.0998 124.528 128.3721 106.9566 128.4246 124.6186 109.2157 125.3737 125.3984 126.6446 116.6991 116.6545 125.4409 109.0876 125.4438 107.1095 124.6222 128.2683 107.1082 128.2339 124.6497 109.1195 125.4074 125.4616 126.571 116.6517 116.7233 125.3995 109.1271 125.4627 106.9932 124.6417 128.3577 107.1071 128.3527 124.5401 109.1698 125.5733 125.2274 126.6054 116.6975 116.6912 89.9064 89.9403 86.6329 86.4793 90.0074 88.1142 90.9994 90.0635 91.2416 95.6456 89.6605 91.2072 110.1681 109.5566 110.124 108.8951 108.9566 109.1138 114.1395 113.6335 117.8317 120.5787 120.5535 118.8223 120.1808 119.1833 120.5946 120.6123 119.4913 119.8913 120.5655 119.3086 120.1258 120.2578 119.452 120.2715 119.5257 120.2682 120.2059 129.6345 107.3667 122.9956 105.3297 99.0194 114.7037 113.1566 109.4487 100.6665 117.0707 110.9719 108.3502 112.0616 108.2554 108.6418 108.4581 108.1799 111.3266 111.0666 108.2 108.534 109.4405</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="6">A134 A135 A136 A137 A138 A139</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 2 38 1 2 38</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">37 37 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">3 4 42 3 4 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">2 1 1 2 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.9138</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.8467</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.1123</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">182.1238</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.7798</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.8765</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="219">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="219">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 2 2 3 3 4 4 37 37 54 54 37 37 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 42 55 54 54 54 56 56 56 58 58 58 63 63 63 56 56 56 58 58 58 59 59 59</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="219">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="219">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 56 56 57 57 57 59 59 59 59 59 59 59 59 59 63 63 63 63 63 63 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="219">6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 54 43 54 43 54 43 54 44 45 44 45 55 56 55 56 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 57 57 58 59 63 60 61 62 60 61 62 60 61 62 64 65 66 64 65 66 64 65 66</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="219">-0.9471 178.9074 179.4158 -0.7298 1.0637 -177.6877 -179.299 1.9496 177.5348 -0.245 89.4184 -91.4582 -2.0372 -179.817 -90.1536 88.9698 178.7871 -1.1308 0.4876 -179.4303 1.0949 -177.6875 179.3929 0.6105 0.9002 178.7764 87.5343 -85.577 -177.088 0.7882 -90.4539 96.4348 -178.6264 -0.4581 3.8009 -178.0308 0.7891 -178.0299 178.3608 -0.4583 -2.845 174.9307 85.2689 -93.85 -179.9767 -2.201 -91.8628 89.0184 178.0464 -0.8133 -1.8351 179.3051 0.5015 178.6058 -179.617 -1.5127 -178.8494 3.2761 94.5174 -92.3721 1.2906 -176.5839 -85.3426 87.7679 0.4612 -179.6594 -179.3935 0.4859 0.9554 -179.9594 -179.2132 -0.128 0.1882 179.6334 -179.6851 -0.2398 -0.7793 177.9735 179.7487 -1.4986 0.0449 179.6392 -178.5071 1.0872 -1.3657 178.5394 179.0398 -1.0551 0.7378 -179.3323 -179.1805 0.7495 -0.0579 179.7593 -179.9843 -0.1671 -0.6387 178.1433 179.5353 -1.6827 -0.5399 178.9564 -179.1294 0.3669 -1.8413 -179.7164 178.6623 0.7872 -0.0626 179.9372 178.1056 -1.8946 0.5305 179.5155 -179.4692 -0.4843 -0.8337 177.9846 -179.8645 -1.0462 3.412 -179.361 -175.2181 2.0089 -2.1713 176.5061 -179.3965 -0.7192 0.829 179.9085 -178.0299 1.0496 -0.5001 179.5919 -179.5343 0.5576 0.0173 -178.0951 179.9298 1.8174 0.2573 -178.828 178.0651 -1.0202 55.6034 175.3778 -64.6057 -34.4138 85.3606 -154.6229 -124.3802 -4.6059 115.4106 145.5636 -94.6621 25.3544 48.4293 -90.5574 138.2741 -0.7127 -131.6197 89.3935 -41.4366 179.5767 -98.0251 79.4921 39.1441 -143.3387 73.5195 -105.828 -63.8567 116.7958 176.2086 -1.4705 -1.351 -179.0301 -177.9141 1.263 -0.3538 178.8233 1.8126 -178.2613 179.4586 -0.6152 1.6148 -179.9536 -177.559 0.8726 -0.5504 179.5908 179.5241 -0.3347 -1.1622 178.6967 -179.5809 0.278 -18.1063 162.4928 29.6119 -86.7547 135.3786 166.6192 -74.6571 44.9701 56.4103 175.134 -65.2388 -57.2248 61.4989 -178.8739 76.0824 -165.1589 -42.932 -179.1997 -60.441 61.7859 -60.7256 58.0331 -179.74</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="219">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="192">-0.02677 0.00007 0.00117 0.00151 0.00220 0.00655 0.00803 0.00890 0.00927 0.00976 0.01039 0.01092 0.01188 0.01203 0.01413 0.01425 0.01427 0.01433 0.01521 0.01568 0.01579 0.01584 0.01752 0.01761 0.01807 0.01861 0.01896 0.01945 0.01980 0.01991 0.02010 0.02015 0.02114 0.02136 0.02391 0.02413 0.02487 0.02623 0.02670 0.02845 0.02860 0.02883 0.02961 0.02996 0.03053 0.03213 0.03347 0.03490 0.03527 0.04082 0.04139 0.04182 0.04226 0.04291 0.04326 0.04362 0.04396 0.04437 0.04613 0.04649 0.05096 0.05609 0.05674 0.07167 0.07669 0.07733 0.08878 0.09306 0.09321 0.09325 0.09352 0.09426 0.09975 0.10061 0.10212 0.10235 0.10317 0.10362 0.10769 0.11297 0.11393 0.11502 0.11527 0.11690 0.11708 0.11913 0.12051 0.12088 0.12148 0.12363 0.12621 0.12680 0.13630 0.13964 0.14177 0.14190 0.14204 0.14794 0.16536 0.16583 0.16629 0.16676 0.16891 0.17709 0.18296 0.19026 0.19108 0.19216 0.19287 0.19715 0.19904 0.20971 0.20977 0.21294 0.21341 0.21383 0.21414 0.21655 0.21916 0.22126 0.23269 0.27085 0.27186 0.27476 0.28030 0.29042 0.30021 0.30263 0.30517 0.30640 0.32190 0.32322 0.32416 0.32958 0.33102 0.33375 0.33494 0.33632 0.34008 0.34105 0.34436 0.34497 0.34634 0.34713 0.34778 0.35288 0.35381 0.35640 0.35794 0.35861 0.35889 0.36011 0.36042 0.36152 0.36198 0.36362 0.36376 0.36540 0.36723 0.36864 0.36884 0.36950 0.36974 0.37047 0.37095 0.37107 0.37916 0.40254 0.40296 0.40472 0.41041 0.42246 0.43139 0.43156 0.43256 0.44406 0.44506 0.46281 0.46652 0.46723 0.46890 0.47010 0.47495 0.50739 0.52034 0.53714 0.54337 0.54581 0.54626 0.65089 0.92962 2.50815</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R66       R46      D199      A120      D171</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.74165  -0.35131  -0.18147   0.16845  -0.16333</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D172      D213      D167      D200      D211</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 65.84 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">0.00119120 0.00000405 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000391 0.00000000 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="432">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 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 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</array>
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<module cmlx:templateRef="preddelta">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="218">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
</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">742</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">699</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">699</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1204</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">742</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">140</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">140</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5105.0017707194</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">0.1336049 0.1136984 0.1003165</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">-1708.59038077</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=1111111111111111</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  77.</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  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   201 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  0 Test12= 7.83D-14 1.00D-09 XBig12= 1.81D+03 1.74D+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">198 vectors produced by pass  1 Test12= 7.83D-14 1.00D-09 XBig12= 6.14D+02 3.90D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  2 Test12= 7.83D-14 1.00D-09 XBig12= 6.91D+00 3.04D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  3 Test12= 7.83D-14 1.00D-09 XBig12= 3.45D-02 1.50D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  4 Test12= 7.83D-14 1.00D-09 XBig12= 8.39D-05 7.15D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">184 vectors produced by pass  5 Test12= 7.83D-14 1.00D-09 XBig12= 1.16D-07 2.80D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">61 vectors produced by pass  6 Test12= 7.83D-14 1.00D-09 XBig12= 1.19D-10 9.75D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 7.83D-14 1.00D-09 XBig12= 1.09D-13 3.92D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 7.83D-14 1.00D-09 XBig12= 1.11D-16 1.43D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1239 with   201 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      464.98 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">PT67156.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-04-10T01:39:40.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="140">-19.18737 -19.12681 -14.34324 -14.33990 -14.33831 -14.33821 -10.31681 -10.30779 -10.23066 -10.22029 -10.21958 -10.21907 -10.21668 -10.21654 -10.21587 -10.21517 -10.21370 -10.21247 -10.20857 -10.20699 -10.19793 -10.19631 -10.19367 -10.19355 -10.19304 -10.19232 -10.19219 -10.19144 -10.19092 -10.19036 -10.18934 -10.18845 -10.18753 -10.18514 -10.18453 -10.18328 -10.18273 -10.13697 -3.69222 -2.03050 -2.02765 -2.02119 -1.11119 -1.02859 -0.96065 -0.95042 -0.94885 -0.94232 -0.85708 -0.81182 -0.80759 -0.78643 -0.78114 -0.78062 -0.76570 -0.75875 -0.75594 -0.75423 -0.74054 -0.73232 -0.72210 -0.71064 -0.70832 -0.64826 -0.64753 -0.63599 -0.62702 -0.60706 -0.60349 -0.59108 -0.57348 -0.57225 -0.57022 -0.56908 -0.54872 -0.54663 -0.54595 -0.52777 -0.52558 -0.52032 -0.51874 -0.50652 -0.49582 -0.49489 -0.49427 -0.48314 -0.45596 -0.45251 -0.44761 -0.44459 -0.44154 -0.43818 -0.43384 -0.42858 -0.42629 -0.42492 -0.42431 -0.42363 -0.42256 -0.41698 -0.41391 -0.41207 -0.40873 -0.40141 -0.39824 -0.39576 -0.39399 -0.39347 -0.39033 -0.38615 -0.38270 -0.37714 -0.37564 -0.37257 -0.36654 -0.36559 -0.35948 -0.35778 -0.35435 -0.34647 -0.34263 -0.32480 -0.31841 -0.31643 -0.31302 -0.29194 -0.28502 -0.28197 -0.27839 -0.27540 -0.27289 -0.25584 -0.25346 -0.25218 -0.23778 -0.21732 -0.20197 -0.19963 -0.19746 -0.18961</array>
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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="66">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="66">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O O C H C H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="66">-0.293373 -0.300088 -0.299385 -0.297252 0.173173 0.001634 -0.003368 0.164428 -0.041788 0.181727 0.007966 0.000486 0.170406 -0.059138 0.135745 -0.005808 -0.006437 0.148793 -0.076218 0.152494 -0.009424 0.001114 0.169579 -0.048647 -0.030907 -0.028538 -0.036532 -0.027578 -0.029748 -0.036645 -0.027547 -0.029153 -0.038892 -0.030679 -0.030239 -0.038700 0.317493 -0.020347 0.041149 0.032594 0.034043 -0.247143 0.011397 0.030567 0.034726 0.019797 0.002699 0.007620 -0.018266 0.021066 -0.017307 -0.021219 -0.019401 0.304370 -0.180513 -0.271945 -0.125230 0.121658 0.118998 0.028993 0.039860 0.047588 0.103695 0.033717 0.033856 0.054027</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 42 43 44 45 46 48 50 54 55 56 57 59 63</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="39">N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C C C C C C C O O C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="39">-0.293373 -0.300088 -0.299385 -0.297252 0.173173 -0.029273 -0.031906 0.164428 -0.078320 0.181727 -0.019612 -0.029262 0.170406 -0.095784 0.135745 -0.033356 -0.035591 0.148793 -0.115111 0.152494 -0.040103 -0.029125 0.169579 -0.087347 0.317493 0.087439 -0.125485 0.011397 0.033266 0.016460 0.002490 -0.013599 0.001666 0.304370 -0.180513 -0.271945 -0.125230 0.235438 0.225295</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">555.895 -11.836 515.718 42.049 11.407 323.333</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1255.031 -47.511 1249.398 176.576 71.499 585.821</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">-581.4806 -4.0029 0.0002 0.0006 0.0007 1.8558 3.7968 9.8901 43.5834</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="192">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="192">-581.4804 9.8788 43.5810 56.7066 62.4846 63.3956 71.9418 81.4518 83.6952 90.5787 103.8521 105.4263 120.7842 152.6949 160.1525 161.8658 164.7359 177.1460 178.8859 185.3092 217.4170 217.9778 225.5805 234.2765 246.1485 252.0457 280.2888 289.0109 293.0922 295.5304 298.9670 306.7332 334.9766 355.7856 380.7827 390.7778 390.9589 407.9998 411.4615 412.2361 412.4578 419.8961 428.4104 442.5606 443.4002 444.9659 460.4147 487.6331 494.3885 535.1370 545.2513 579.1235 623.1018 633.4472 681.6445 682.1508 689.6786 697.3839 706.2078 720.8297 722.3604 723.5479 724.8455 730.5795 739.4105 752.4933 762.1534 763.8797 766.6803 793.1951 796.4627 797.9931 803.7378 806.1737 820.2252 822.2807 823.8240 836.6765 838.1099 853.0386 866.0880 868.4881 877.4268 882.2499 884.5436 885.9828 893.0542 929.4912 930.4091 933.7051 935.1501 937.8885 940.3130 950.8841 974.6774 1004.9398 1014.3768 1018.8336 1025.1185 1034.0015 1041.7177 1042.6383 1043.6110 1044.7242 1052.3599 1058.4942 1059.8441 1065.0062 1069.7481 1074.9625 1075.4018 1080.5329 1083.7659 1110.5917 1170.0142 1173.9247 1179.6295 1183.4934 1183.7786 1198.5085 1214.5942 1222.8577 1243.3840 1257.9023 1266.7319 1292.5624 1294.1763 1312.7658 1322.2067 1347.9130 1351.1711 1360.5517 1365.2281 1372.5776 1375.4667 1391.1422 1396.9475 1401.1485 1411.5341 1428.3617 1432.1193 1435.1128 1435.9607 1436.8942 1441.3353 1443.5635 1460.4325 1462.7100 1479.7864 1496.1985 1501.3905 1503.4380 1521.1979 1536.7375 1543.2386 1588.5809 1591.8480 1610.9338 1624.3347 1626.1612 1630.6244 1644.1961 1655.8098 1674.8278 1876.5449 1979.4190 3014.2051 3024.9417 3032.7946 3114.3402 3116.9387 3120.0648 3122.8452 3158.5637 3174.6921 3183.7297 3192.1626 3192.2657 3193.7849 3194.5282 3198.9491 3199.2250 3200.6671 3219.3748 3227.0628 3227.5175 3229.2174 3230.4521 3245.8622 3246.7852 3248.3114 3249.6013</array>
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