<?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-1-25</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">MORROWE</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">NMR incorrect structure lowleveltheory</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-Nov-2024</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:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">GenECP</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=(calcfc,ts,noeigen,maxstep=5,gdiis)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">rb3lyp/genecp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=EthylEthanoate)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="0.25257" y3="3.16835" z3="-0.79574"/>
<atom elementType="O" id="a2" x3="-0.94683" y3="3.66397" z3="-0.36172"/>
<atom elementType="H" id="a3" x3="-1.21473" y3="1.68421" z3="-0.87136"/>
<atom elementType="O" id="a4" x3="1.2729" y3="3.8092" z3="-0.89748"/>
<atom elementType="Rh" id="a5" x3="1.17098" y3="0.33569" z3="-0.33927"/>
<atom elementType="Rh" id="a6" x3="2.45882" y3="-1.48425" z3="0.63475"/>
<atom elementType="O" id="a7" x3="0.69311" y3="-2.54921" z3="0.79049"/>
<atom elementType="O" id="a8" x3="2.10745" y3="-0.6114" z3="2.48556"/>
<atom elementType="O" id="a9" x3="4.1610" y3="-0.35158" z3="0.43917"/>
<atom elementType="O" id="a10" x3="2.72233" y3="-2.22076" z3="-1.27459"/>
<atom elementType="O" id="a11" x3="0.91512" y3="1.08951" z3="1.5689"/>
<atom elementType="O" id="a12" x3="-0.51517" y3="-0.85281" z3="-0.10256"/>
<atom elementType="O" id="a13" x3="2.96086" y3="1.33938" z3="-0.48172"/>
<atom elementType="O" id="a14" x3="1.49523" y3="-0.5368" z3="-2.18437"/>
<atom elementType="C" id="a15" x3="4.04307" y3="0.80383" z3="-0.07207"/>
<atom elementType="C" id="a16" x3="2.19818" y3="-1.59952" z3="-2.24994"/>
<atom elementType="C" id="a17" x3="-0.3864" y3="-2.02981" z3="0.38721"/>
<atom elementType="C" id="a18" x3="1.43675" y3="0.45904" z3="2.5537"/>
<atom elementType="C" id="a19" x3="2.44492" y3="-2.14688" z3="-3.63741"/>
<atom elementType="H" id="a20" x3="2.77908" y3="-3.18439" z3="-3.58407"/>
<atom elementType="H" id="a21" x3="1.53725" y3="-2.06143" z3="-4.23996"/>
<atom elementType="H" id="a22" x3="3.2237" y3="-1.54412" z3="-4.11847"/>
<atom elementType="C" id="a23" x3="-1.64304" y3="-2.86551" z3="0.46673"/>
<atom elementType="H" id="a24" x3="-1.44658" y3="-3.79264" z3="1.00672"/>
<atom elementType="H" id="a25" x3="-2.44487" y3="-2.30478" z3="0.95473"/>
<atom elementType="H" id="a26" x3="-1.97929" y3="-3.09921" z3="-0.54943"/>
<atom elementType="C" id="a27" x3="1.20882" y3="1.07029" z3="3.91711"/>
<atom elementType="H" id="a28" x3="0.13383" y3="1.10161" z3="4.12433"/>
<atom elementType="H" id="a29" x3="1.71812" y3="0.48995" z3="4.68751"/>
<atom elementType="H" id="a30" x3="1.57386" y3="2.10202" z3="3.91694"/>
<atom elementType="C" id="a31" x3="5.29266" y3="1.63443" z3="-0.24282"/>
<atom elementType="H" id="a32" x3="5.57152" y3="1.63739" z3="-1.30247"/>
<atom elementType="H" id="a33" x3="5.09093" y3="2.66801" z3="0.04955"/>
<atom elementType="H" id="a34" x3="6.11101" y3="1.21563" z3="0.34514"/>
<atom elementType="N" id="a35" x3="0.17385" y3="1.85563" z3="-1.20273"/>
<atom elementType="C" id="a36" x3="-1.85598" y3="2.56812" z3="-0.37401"/>
<atom elementType="C" id="a37" x3="-2.22724" y3="2.11017" z3="1.01985"/>
<atom elementType="C" id="a38" x3="-3.01529" y3="2.79566" z3="-1.32031"/>
<atom elementType="C" id="a39" x3="-3.16983" y3="0.90152" z3="0.97078"/>
<atom elementType="H" id="a40" x3="-2.71493" y3="2.96987" z3="1.50557"/>
<atom elementType="H" id="a41" x3="-1.31537" y3="1.88542" z3="1.57984"/>
<atom elementType="C" id="a42" x3="-3.93305" y3="1.56536" z3="-1.36078"/>
<atom elementType="H" id="a43" x3="-3.56038" y3="3.67711" z3="-0.94886"/>
<atom elementType="H" id="a44" x3="-2.63338" y3="3.04913" z3="-2.31494"/>
<atom elementType="C" id="a45" x3="-4.3910" y3="1.13748" z3="0.05246"/>
<atom elementType="H" id="a46" x3="-3.5113" y3="0.6547" z3="1.98265"/>
<atom elementType="H" id="a47" x3="-2.60084" y3="0.0411" z3="0.60453"/>
<atom elementType="H" id="a48" x3="-4.80669" y3="1.77146" z3="-1.98883"/>
<atom elementType="H" id="a49" x3="-3.39281" y3="0.73672" z3="-1.83722"/>
<atom elementType="H" id="a50" x3="-4.97027" y3="1.97195" z3="0.47527"/>
<atom elementType="C" id="a51" x3="-5.28859" y3="-0.08626" z3="0.01412"/>
<atom elementType="C" id="a52" x3="-6.5819" y3="-0.04723" z3="0.54849"/>
<atom elementType="C" id="a53" x3="-4.83401" y3="-1.29392" z3="-0.53863"/>
<atom elementType="C" id="a54" x3="-7.40099" y3="-1.17888" z3="0.53505"/>
<atom elementType="H" id="a55" x3="-6.95186" y3="0.87974" z3="0.98144"/>
<atom elementType="C" id="a56" x3="-5.6472" y3="-2.42701" z3="-0.55346"/>
<atom elementType="H" id="a57" x3="-3.83423" y3="-1.34911" z3="-0.96059"/>
<atom elementType="C" id="a58" x3="-6.93575" y3="-2.37387" z3="-0.01544"/>
<atom elementType="H" id="a59" x3="-8.40195" y3="-1.12504" z3="0.95515"/>
<atom elementType="H" id="a60" x3="-5.27518" y3="-3.35211" z3="-0.98646"/>
<atom elementType="H" id="a61" x3="-7.5705" y3="-3.25568" z3="-0.02686"/>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</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=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2526,3.1684,-.7957;-.9468,3.664,-.3617;-1.2147,1.6842,-.8714;1.2729,3.8092,-.8975;1.171,.3357,-.3393;2.4588,-1.4843,.6348;.6931,-2.5492,.7905;2.1075,-.6114,2.4856;4.161,-.3516,.4392;2.7223,-2.2208,-1.2746;.9151,1.0895,1.5689;-.5152,-.8528,-.1026;2.9609,1.3394,-.4817;1.4952,-.5368,-2.1844;4.0431,.8038,-.0721;2.1982,-1.5995,-2.2499;-.3864,-2.0298,.3872;1.4367,.459,2.5537;2.4449,-2.1469,-3.6374;2.7791,-3.1844,-3.5841;1.5373,-2.0614,-4.24;3.2237,-1.5441,-4.1185;-1.643,-2.8655,.4667;-1.4466,-3.7926,1.0067;-2.4449,-2.3048,.9547;-1.9793,-3.0992,-.5494;1.2088,1.0703,3.9171;.1338,1.1016,4.1243;1.7181,.4899,4.6875;1.5739,2.102,3.9169;5.2927,1.6344,-.2428;5.5715,1.6374,-1.3025;5.0909,2.668,.0495;6.111,1.2156,.3451;.1739,1.8556,-1.2027;-1.856,2.5681,-.374;-2.2272,2.1102,1.0198;-3.0153,2.7957,-1.3203;-3.1698,.9015,.9708;-2.7149,2.9699,1.5056;-1.3154,1.8854,1.5798;-3.9331,1.5654,-1.3608;-3.5604,3.6771,-.9489;-2.6334,3.0491,-2.3149;-4.391,1.1375,.0525;-3.5113,.6547,1.9827;-2.6008,.0411,.6045;-4.8067,1.7715,-1.9888;-3.3928,.7367,-1.8372;-4.9703,1.972,.4753;-5.2886,-.0863,.0141;-6.5819,-.0472,.5485;-4.834,-1.2939,-.5386;-7.401,-1.1789,.5351;-6.9519,.8797,.9814;-5.6472,-2.427,-.5535;-3.8342,-1.3491,-.9606;-6.9357,-2.3739,-.0154;-8.4019,-1.125,.9552;-5.2752,-3.3521,-.9865;-7.5705,-3.2557,-.0269;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=TS1_Conf1_3_LowestE_check_EtAc.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/genecp em=gd3 sc</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,10=4,11=1,18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=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=5,53=118/2</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=5,10=4,11=1,18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3</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=5,53=118/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,11=1,18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NMR incorrect structure lowlevel theory</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="66">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="66">2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61</array>
<array dataType="xsd:double" dictRef="cc:distance" size="66">1.3684 1.2092 1.3766 1.4239 1.1999 2.433 2.0676 2.0764 2.057 2.0666 2.0125 2.0679 2.0763 2.0539 2.0634 1.264 1.265 1.269 1.2696 1.2804 1.2813 1.2751 1.2759 1.5101 1.5118 1.5112 1.5114 1.0913 1.0928 1.096 1.0908 1.0934 1.0956 1.0952 1.0907 1.0944 1.0957 1.0929 1.0912 1.5134 1.5137 1.5335 1.1013 1.0934 1.5354 1.1009 1.0952 1.546 1.0961 1.0946 1.546 1.0955 1.0979 1.1003 1.5181 1.3999 1.4038 1.397 1.0879 1.3948 1.0866 1.3955 1.0869 1.3974 1.0871 1.0866</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="123">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="123">2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="123">4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="123">125.0526 112.8942 121.9218 106.1493 88.2094 87.481 86.108 87.6257 90.1711 89.6385 93.3996 89.2864 94.523 90.438 91.8852 90.7753 87.9029 87.2957 89.3152 87.9455 90.2786 89.7084 89.6161 90.1659 119.5765 119.5688 117.6111 118.9136 118.6789 119.1917 120.7529 118.9465 126.2096 117.9989 115.7836 126.551 117.419 116.0188 125.8196 117.7837 116.3917 126.2437 118.0825 115.6732 110.4466 110.0086 108.6433 110.8309 109.0707 107.7677 110.2617 110.4682 108.9271 110.3064 109.4595 107.3552 109.2838 110.5823 109.3183 109.8698 107.4851 110.2401 108.7484 109.7047 110.3976 107.6454 109.3437 110.9313 124.4044 103.2545 112.4301 112.2538 106.8539 105.1236 115.6825 111.0885 106.1782 109.2262 110.9266 111.5292 107.6903 110.7206 106.7756 109.6015 110.7621 111.7128 107.0843 112.5946 109.8423 108.1028 109.6725 109.378 107.0862 112.0076 109.9391 108.7881 109.871 109.4846 106.5949 110.5635 107.6578 111.0377 107.2974 112.0338 108.046 120.9382 120.7943 118.2589 121.0244 119.3294 119.6461 120.9488 119.6412 119.4101 120.1302 119.743 120.1268 120.1747 119.7395 120.0858 119.4628 120.2869 120.2502</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="123">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="10">A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="10">6 11 12 7 8 6 11 12 7 8</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="10">5 5 5 6 6 5 5 5 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="10">35 14 13 9 10 35 14 13 9 10</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="10">11 6 6 5 5 11 6 6 5 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">181.6091</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">175.8351</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.589</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.218</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.2412</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.9844</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.6397</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.9906</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0262</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.8385</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="179">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="179">4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="179">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="179">2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="179">36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="179">-178.8495 5.268 -117.5813 66.3897 -5.6414 109.1602 -118.3472 90.6568 0.2786 -89.3694 -179.56 0.4067 -89.9715 -179.6195 90.1899 -179.5839 90.0379 0.3899 -89.8007 -88.9829 -179.3611 90.9909 0.8003 -0.0957 87.3786 -86.2131 -178.0802 -1.3481 -89.5483 86.3065 177.0278 -0.5716 87.6583 -88.1619 -178.9521 -1.348 -88.8562 84.7384 176.6297 38.233 128.6742 -51.5166 -141.9804 0.3915 87.6752 -87.5632 -0.5721 -88.4594 88.7605 -0.3543 -87.6544 87.589 -0.544 87.368 -89.8528 -1.6653 177.4885 0.6991 -179.6094 0.0036 -178.9231 -0.4065 178.325 -0.3533 179.9487 2.1588 -177.0055 0.4816 179.4292 1.3845 -177.3625 105.0802 -137.4304 -14.8807 -73.9581 43.5312 166.081 18.2263 140.8868 -101.3642 -162.9076 -40.2471 77.5019 7.7122 129.8967 -112.42 -173.0538 -50.8693 66.814 -118.6525 2.4136 123.963 61.0714 -177.8625 -56.3131 -178.1394 61.1651 -54.7009 -65.5438 173.7608 57.8948 51.0831 -69.6123 174.5217 177.07 -62.274 53.3881 65.5266 -173.8173 -58.1553 -52.0687 68.5873 -175.7506 -51.3741 -173.9091 69.566 66.4774 -56.0576 -172.5825 -173.4838 63.9812 -52.5437 53.2538 175.7076 -67.912 -65.0029 57.4509 173.8312 175.7132 -61.833 54.5474 54.1784 -62.7379 179.1791 176.8088 59.8925 -58.1905 -66.0293 177.0544 58.9714 -55.0642 62.0745 -179.4976 -177.5568 -60.418 58.0098 65.6989 -177.1624 -58.7345 113.771 -65.1463 -122.0597 59.023 -4.0765 177.0061 -178.8774 1.0464 0.0668 179.9906 178.8175 -1.1202 -0.1283 179.9341 0.0462 -179.9639 -179.8773 0.1126 0.077 -179.9954 -179.9852 -0.0576 -0.0992 179.9742 179.911 -0.0156 0.0383 179.9649 -179.889 0.0376</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="179">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 out of a maximum of 366</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="177">-0.08434 -0.00002 0.00016 0.00020 0.00036 0.00077 0.00314 0.00419 0.00517 0.00588 0.00656 0.00673 0.00721 0.00758 0.00890 0.01127 0.01198 0.01255 0.01419 0.01609 0.01657 0.01739 0.01774 0.01821 0.02206 0.02413 0.02492 0.02663 0.02802 0.02879 0.03261 0.03369 0.03424 0.03540 0.03607 0.03780 0.03806 0.03884 0.03928 0.04089 0.04309 0.04450 0.04555 0.04743 0.04906 0.04998 0.05173 0.05540 0.05569 0.05574 0.05595 0.05625 0.05787 0.05830 0.05855 0.05865 0.05869 0.05983 0.06160 0.06173 0.06246 0.06529 0.06656 0.06812 0.06919 0.07318 0.07364 0.07645 0.07779 0.07946 0.08334 0.08740 0.09012 0.09611 0.09874 0.10522 0.11053 0.11301 0.11383 0.11692 0.11771 0.11849 0.12094 0.12286 0.12410 0.12502 0.12749 0.12815 0.12826 0.12842 0.13111 0.13157 0.13319 0.14095 0.14126 0.14150 0.14237 0.14345 0.14367 0.14377 0.14534 0.15608 0.16964 0.18941 0.19090 0.19279 0.19436 0.19701 0.20564 0.20803 0.20825 0.21004 0.21075 0.21177 0.21363 0.21508 0.21849 0.22270 0.22666 0.23326 0.24807 0.24995 0.25461 0.27602 0.28003 0.28827 0.29552 0.30031 0.30308 0.30343 0.30777 0.31188 0.31356 0.32360 0.32726 0.32771 0.33079 0.33286 0.33650 0.34088 0.34176 0.34250 0.34264 0.34284 0.34334 0.34604 0.34805 0.34910 0.35024 0.35033 0.35082 0.35483 0.35487 0.35558 0.35567 0.35726 0.36008 0.36071 0.36239 0.36341 0.41575 0.42289 0.42912 0.47282 0.47372 0.50228 0.50591 0.50797 0.51262 0.52501 0.54014 0.57073 0.60789 0.61091 0.62206 0.88096 1.69204</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        R11       A4        D3        D4</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.58600   0.36229  -0.24030  -0.20419  -0.19522</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A3        A2        R4        D7        A69</scalar>
</module>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00012414 0.00000003</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
</list>
</module>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000002 0.000000 0.000902 0.000124</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-9.341580e-10</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58</array>
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<array dataType="xsd:double" dictRef="cc:distance" size="66">1.3552 1.2152 1.3738 1.4368 1.1865 2.4315 2.0632 2.0669 2.0636 2.0704 2.0087 2.0693 2.0835 2.058 2.0702 1.2668 1.2673 1.2697 1.2711 1.2807 1.2813 1.2761 1.277 1.5072 1.5084 1.5071 1.5075 1.0921 1.0927 1.097 1.0913 1.0949 1.0946 1.0968 1.0916 1.0935 1.096 1.0942 1.0915 1.5132 1.5128 1.5336 1.101 1.0939 1.5347 1.1008 1.0954 1.5452 1.0961 1.0946 1.5456 1.0955 1.098 1.0993 1.5186 1.4012 1.4048 1.3979 1.088 1.3956 1.0868 1.3964 1.0872 1.3983 1.0873 1.0869</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="123">2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="123">4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="123">124.6899 113.9169 121.2679 106.8118 88.4915 87.1794 86.1475 87.782 90.3507 89.7245 92.6967 89.2354 94.1962 90.2556 92.4702 91.0343 88.1679 87.0074 89.2589 87.7995 90.0189 89.6754 89.9186 90.1541 119.2218 119.7553 117.9319 119.1742 118.874 120.0574 120.8362 119.0416 125.8107 118.171 116.0141 126.1764 117.438 116.3675 125.3471 118.321 116.3319 125.8488 118.1536 115.9848 110.5532 110.4483 108.4844 110.5431 108.6184 108.1153 110.5575 109.6284 109.4649 109.6276 109.8892 107.6208 108.6895 110.7113 110.0452 109.0545 107.8539 110.4159 108.9394 109.671 110.7206 107.6725 109.502 110.2711 124.117 103.4076 111.8268 111.5651 107.3432 105.8514 115.7931 111.1956 106.1706 109.5253 110.6172 111.5075 107.6236 110.8131 106.7006 109.7412 110.5612 111.5616 107.2872 112.4761 109.4636 108.3948 109.9103 109.3281 107.1114 111.8523 109.5438 108.9885 109.9767 109.5235 106.821 110.3229 107.728 111.2431 107.408 111.8994 108.0457 120.8627 120.9152 118.2197 121.0476 119.3087 119.6437 120.9599 119.6656 119.3745 120.1339 119.7352 120.1309 120.197 119.7174 120.0856 119.4417 120.2993 120.2589</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="9">A124 A125 A126 A127 A128 A129 A130 A131 A132</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="9">6 11 12 7 8 6 11 12 7</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="9">5 5 5 6 6 5 5 5 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="9">35 14 13 9 10 35 14 13 9</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="9">11 6 6 5 5 11 6 6 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">181.1882</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.2735</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.3269</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.4268</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">174.8068</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.6134</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7688</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7491</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0719</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="178">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">179.3169 3.3587 -114.8165 69.0713 -3.7505 111.4371 -117.0877 91.1036 0.9888 -88.9683 -179.151 0.6781 -89.4367 -179.3939 90.4235 -179.071 90.8142 0.857 -89.3257 -88.6652 -178.78 91.2628 1.0802 -1.5386 85.6305 -87.692 179.848 -1.5403 -90.0127 86.2765 177.2576 -1.1731 87.3336 -88.9328 -179.9791 -1.6361 -88.8428 84.4985 176.9738 33.6856 124.2356 -56.1547 -146.4552 -0.0811 86.9242 -87.8897 -0.8149 -88.9793 88.4473 -0.8697 -87.8779 86.9276 -0.9289 87.2501 -90.1813 -1.164 178.8921 -0.1855 178.4543 0.1994 -179.0278 -0.1219 178.2667 1.3933 -177.2725 2.0132 -178.0419 0.8636 -179.8944 1.4429 -176.9609 111.9909 -130.3953 -8.4839 -67.3118 50.302 172.2134 24.8844 147.5524 -94.1186 -156.5673 -33.8994 84.4297 -3.3214 117.6517 -124.5136 176.7297 -62.2972 55.5375 -103.7149 16.0441 138.3835 75.0586 -165.1824 -42.843 179.7371 59.3609 -56.5706 -67.5101 172.1138 56.1823 50.4424 -69.9338 174.1347 179.0506 -60.5305 55.4005 67.2483 -172.3328 -56.4018 -51.5277 68.8912 -175.1778 -51.3751 -173.861 69.6264 66.3375 -56.1484 -172.661 -173.9305 63.5835 -52.9291 53.4359 175.6407 -67.8147 -64.6591 57.5457 174.0903 176.0344 -61.7608 54.7838 54.8232 -62.1348 179.6229 177.0569 60.0989 -58.1434 -65.642 177.4 59.1577 -55.8005 61.3559 179.7757 -177.7571 -60.6008 57.8191 65.1403 -177.7034 -59.2835 116.3729 -63.0663 -119.7179 60.8429 -1.6777 178.8831 -179.3918 0.5569 0.0622 -179.9891 179.3441 -0.6327 -0.1096 179.9137 0.0236 -179.9684 -179.925 0.0831 0.0714 -179.9619 -179.9517 0.015 -0.0635 179.9842 179.9284 -0.0238 0.0166 179.9688 -179.95</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</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>
</list>
</list>
</module>
</module>
</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="C" id="a1" x3="0.252566" y3="3.168348" z3="-0.795743">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="-0.946833" y3="3.663972" z3="-0.361717">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a3" x3="-1.214729" y3="1.684208" z3="-0.871356">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="1.272899" y3="3.809198" z3="-0.897481">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a5" x3="1.170975" y3="0.335687" z3="-0.33927">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a6" x3="2.458822" y3="-1.484248" z3="0.634746">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.693108" y3="-2.549212" z3="0.790488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="2.107445" y3="-0.611395" z3="2.485558">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="4.160997" y3="-0.351584" z3="0.439172">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="2.722327" y3="-2.220756" z3="-1.274593">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="0.915118" y3="1.089507" z3="1.568898">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a12" x3="-0.515172" y3="-0.852807" z3="-0.102561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="2.960861" y3="1.339379" z3="-0.481716">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="1.495231" y3="-0.536795" z3="-2.184368">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="4.043072" y3="0.803834" z3="-0.072072">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="2.19818" y3="-1.599518" z3="-2.24994">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="-0.386399" y3="-2.029814" z3="0.387214">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="1.436749" y3="0.459041" z3="2.553697">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.444924" y3="-2.14688" z3="-3.637406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="2.779075" y3="-3.18439" z3="-3.584069">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.537254" y3="-2.061426" z3="-4.239963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="3.223698" y3="-1.544123" z3="-4.118465">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-1.643044" y3="-2.865509" z3="0.466732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-1.446584" y3="-3.792643" z3="1.006724">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="-2.444869" y3="-2.304776" z3="0.954727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-1.979287" y3="-3.099211" z3="-0.549427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="1.208821" y3="1.07029" z3="3.917111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.133825" y3="1.101608" z3="4.124328">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2526,3.1683,-.7957;-.9468,3.664,-.3617;-1.2147,1.6842,-.8714;1.2729,3.8092,-.8975;1.171,.3357,-.3393;2.4588,-1.4842,.6347;.6931,-2.5492,.7905;2.1074,-.6114,2.4856;4.161,-.3516,.4392;2.7223,-2.2208,-1.2746;.9151,1.0895,1.5689;-.5152,-.8528,-.1026;2.9609,1.3394,-.4817;1.4952,-.5368,-2.1844;4.0431,.8038,-.0721;2.1982,-1.5995,-2.2499;-.3864,-2.0298,.3872;1.4367,.459,2.5537;2.4449,-2.1469,-3.6374;2.7791,-3.1844,-3.5841;1.5373,-2.0614,-4.24;3.2237,-1.5441,-4.1185;-1.643,-2.8655,.4667;-1.4466,-3.7926,1.0067;-2.4449,-2.3048,.9547;-1.9793,-3.0992,-.5494;1.2088,1.0703,3.9171;.1338,1.1016,4.1243;1.7181,.49,4.6875;1.5739,2.102,3.9169;5.2927,1.6344,-.2428;5.5715,1.6374,-1.3025;5.0909,2.668,.0495;6.111,1.2156,.3451;.1739,1.8556,-1.2027;-1.856,2.5681,-.374;-2.2272,2.1102,1.0198;-3.0153,2.7957,-1.3203;-3.1698,.9015,.9708;-2.7149,2.9699,1.5056;-1.3154,1.8854,1.5798;-3.933,1.5654,-1.3608;-3.5604,3.6771,-.9489;-2.6334,3.0491,-2.3149;-4.391,1.1375,.0525;-3.5113,.6547,1.9827;-2.6008,.0411,.6045;-4.8067,1.7715,-1.9888;-3.3928,.7367,-1.8372;-4.9703,1.9719,.4753;-5.2886,-.0863,.0141;-6.5819,-.0472,.5485;-4.834,-1.2939,-.5386;-7.401,-1.1789,.535;-6.9519,.8797,.9814;-5.6472,-2.427,-.5535;-3.8342,-1.3491,-.9606;-6.9357,-2.3739,-.0154;-8.402,-1.125,.9552;-5.2752,-3.3521,-.9865;-7.5705,-3.2557,-.0269;</scalar>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1658580 0.0699945 0.0619636</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>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.767948 -0.457195 0.298461 -0.418362 0.573459 0.525717 -0.499537 -0.499995 -0.507666 -0.506922 -0.502205 -0.505971 -0.480717 -0.491097 0.670638 0.672585 0.676559 0.672702 -0.544796 0.191506 0.196296 0.207929 -0.552135 0.193803 0.203616 0.205170 -0.546151 0.200848 0.192586 0.204720 -0.544725 0.208144 0.203158 0.191499 -0.541503 0.078135 -0.288036 -0.276479 -0.305954 0.179227 0.203775 -0.290283 0.183635 0.184438 -0.170139 0.153070 0.184850 0.159362 0.167803 0.138740 0.168200 -0.213380 -0.206788 -0.148880 0.144113 -0.156173 0.157140 -0.151052 0.149140 0.148542 0.148628</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0463 -1.1999 1.0407</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.2514</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.7310 -231.5098 -211.3355</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9638 -6.0332 14.3857</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7944 -16.9843 3.1899 -1.9638 -6.0332 14.3857</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">211.6906 -132.5805 21.5479 2.4620 36.5646 3.5133 109.2949 -14.2835 4.5273 22.9396</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14032.3720 -5042.9369 -2623.4540 84.5570 -327.9032 -194.9588 40.0991 -10.2018 91.5338 -3063.6170 -2987.5652 -1221.2582 30.8051 75.9190 -125.9662</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="C" id="a1" x3="0.229753" y3="3.145018" z3="-0.808299">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="-0.962145" y3="3.623303" z3="-0.355621">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a3" x3="-1.237232" y3="1.645039" z3="-0.872459">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="1.241107" y3="3.802703" z3="-0.92499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a5" x3="1.186568" y3="0.331995" z3="-0.345523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a6" x3="2.489354" y3="-1.466595" z3="0.646361">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.731949" y3="-2.541697" z3="0.835185">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="2.139781" y3="-0.564435" z3="2.486744">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="4.18478" y3="-0.325804" z3="0.419105">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<module cmlx:templateRef="l202.rotconst">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2146,3.1279,-.8167;-.975,3.581,-.3518;-1.2428,1.6029,-.8792;1.2139,3.8084,-.9389;1.2131,.3339,-.3533;2.5102,-1.4557,.66;.746,-2.5112,.8955;2.1875,-.5074,2.4869;4.2166,-.3386,.3849;2.7267,-2.2631,-1.2338;1.0095,1.1735,1.5204;-.4614,-.8328,-.0263;3.0123,1.3171,-.5874;1.4821,-.6117,-2.1753;4.1014,.795,-.1755;2.1796,-1.6803,-2.2222;-.3414,-1.9938,.5023;1.5244,.5719,2.5269;2.3957,-2.2799,-3.5893;2.6183,-3.3461,-3.5095;1.5186,-2.1174,-4.2204;3.251,-1.7776,-4.058;-1.6107,-2.7907,.6606;-1.3936,-3.781,1.0646;-2.2958,-2.2619,1.3313;-2.1056,-2.8853,-.3112;1.2824,1.2086,3.8717;.2466,1.0107,4.1729;1.9574,.7934,4.6225;1.41,2.2924,3.8017;5.3505,1.608,-.3999;5.5478,1.6673,-1.4764;5.1971,2.6276,-.0337;6.2047,1.1502,.1024;.1874,1.8194,-1.2344;-1.8842,2.4688,-.3829;-2.26,2.0104,1.0094;-3.039,2.7208,-1.3271;-3.2352,.8279,.9594;-2.7269,2.8774,1.502;-1.3541,1.7598,1.5688;-3.986,1.5137,-1.3647;-3.5645,3.6129,-.9532;-2.6556,2.9629,-2.3242;-4.4538,1.1051,.0507;-3.5731,.59,1.9746;-2.6964,-.0486,.5855;-4.853,1.7475,-1.9925;-3.4692,.6688,-1.8386;-5.0008,1.9587,.4755;-5.3952,-.0858,.0142;-6.7024,.0159,.5085;-4.9757,-1.3219,-.5049;-7.5682,-1.0815,.4884;-7.0459,.965,.9146;-5.8358,-2.4208,-.5264;-3.967,-1.4267,-.8958;-7.1375,-2.3049,-.0289;-8.5783,-.9786,.8771;-5.4898,-3.3682,-.9324;-7.8083,-3.1599,-.0456;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1684328 0.0677346 0.0604671</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=11111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   5.9867, EpsInf=   1.8832)</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  45.</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  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  0 Test12= 5.60D-14 1.00D-09 XBig12= 3.56D-01 2.11D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  1 Test12= 5.60D-14 1.00D-09 XBig12= 3.65D-01 1.42D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  2 Test12= 5.60D-14 1.00D-09 XBig12= 6.68D-03 1.25D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  3 Test12= 5.60D-14 1.00D-09 XBig12= 5.53D-05 1.09D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  4 Test12= 5.60D-14 1.00D-09 XBig12= 1.25D-07 4.45D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  5 Test12= 5.60D-14 1.00D-09 XBig12= 1.96D-10 1.66D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">53 vectors produced by pass  6 Test12= 5.60D-14 1.00D-09 XBig12= 2.53D-13 4.29D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 5.60D-14 1.00D-09 XBig12= 2.80D-16 1.72D-09.</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  1114 with   186 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="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="61">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="61">6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006863293 -0.003047500 0.000141285</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006513096 0.000925871 -0.000817760</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003370321 -0.001666143 -0.001953803</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002824341 0.004236292 0.000112330</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813679 -0.002109031 0.002090065</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444726 -0.001939011 0.000705339</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002969529 -0.000599318 0.000852343</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000410813 -0.000905188 -0.000420225</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000114293 0.000457147 -0.000046404</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000378219 -0.000158735 0.000470106</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001132831 -0.000572834 -0.001238657</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002740379 0.000122246 -0.000127746</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000066069 -0.000315663 -0.000205196</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112938 0.000692178 0.000355348</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003247694 0.002457998 -0.000609329</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000580099 -0.001628599 -0.004541348</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005958111 -0.000695991 -0.000679666</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002083587 0.003442450 0.003617158</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400479 0.000881965 0.001988482</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121202 -0.000349593 -0.000576538</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000251557 -0.000548524 -0.000274829</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000522290 0.000188278 -0.000035363</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001214269 0.001478921 -0.000516372</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366674 -0.000372407 0.000214656</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000262331 0.000053470 0.000459870</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000265300 -0.000209179 -0.000260958</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000017176 -0.000817006 -0.002056399</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212277 -0.000316259 0.000083563</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000061238 0.000239482 0.000589506</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000431804 0.000217040 0.000191294</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001786890 -0.001276255 0.000119612</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000243627 -0.000304332 -0.000413226</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000484676 0.000302134 0.000581121</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000507697 0.000520276 0.000123834</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688907 0.001213594 0.001354890</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005899862 0.002264407 0.001660025</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000825863 -0.000892940 -0.000519476</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000735385 -0.000890900 -0.000756633</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322070 -0.000400121 -0.000201305</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055359 0.000079170 -0.000507543</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309794 -0.000164652 0.000423930</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000183987 -0.000934938 0.000013010</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000231156 -0.000144286 0.000592915</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120623 -0.000265554 -0.000289123</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224214 0.001519368 0.000214926</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000418607 0.000467735 0.000155262</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245228 -0.000224105 -0.000037957</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000190008 0.000676832 0.000045260</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000198658 0.000228547 -0.000065338</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000299382 -0.000495420 -0.000119683</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000816350 0.000502908 -0.000066006</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441876 0.000748391 0.000406486</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000699686 -0.000047473 -0.000479057</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587479 0.000010430 0.000249474</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008579 0.000039025 0.000020537</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000181657 -0.000573326 -0.000313750</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126967 -0.000156910 0.000242659</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448463 -0.000619766 -0.000009175</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212901 0.000020129 0.000074852</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000111747 -0.000127579 -0.000021664</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142842 -0.000216743 0.000010389</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.006863293</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001464868</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1842.75902391</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT55481.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Sat Nov  9 17:22:44 2024</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="34">1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="34">C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="34">0.767948 -0.457195 -0.418362 0.573459 0.525717 -0.499537 -0.499995 -0.507666 -0.506922 -0.502205 -0.505971 -0.480717 -0.491097 0.670638 0.672585 0.676559 0.672702 0.050935 0.050453 0.052002 0.058076 -0.541503 0.376596 0.094966 0.091595 0.031966 0.036881 -0.031399 0.168200 -0.069267 -0.049648 0.000260 -0.007631 -0.002424</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="137">-19.19863 -19.17119 -19.16621 -19.16615 -19.16451 -19.16232 -19.16224 -19.16222 -19.16003 -19.14658 -14.39664 -10.33875 -10.32345 -10.31968 -10.31746 -10.31647 -10.27533 -10.18811 -10.18721 -10.18539 -10.18463 -10.18177 -10.18055 -10.18003 -10.17966 -10.17876 -10.17836 -10.17807 -10.17800 -10.17772 -10.17742 -10.17469 -3.18158 -3.12570 -1.98383 -1.98029 -1.97371 -1.93172 -1.92903 -1.91316 -1.12296 -1.09094 -1.08532 -1.08308 -1.08042 -1.03628 -1.00389 -0.99860 -0.99625 -0.99393 -0.87053 -0.85780 -0.83721 -0.77583 -0.75383 -0.74351 -0.74011 -0.73889 -0.73746 -0.73673 -0.71915 -0.63814 -0.62701 -0.60254 -0.58535 -0.57675 -0.57237 -0.56439 -0.55616 -0.55153 -0.55001 -0.52385 -0.51522 -0.51125 -0.51053 -0.49552 -0.48993 -0.48891 -0.48215 -0.47906 -0.47874 -0.47293 -0.47191 -0.46428 -0.46255 -0.46169 -0.45960 -0.45246 -0.45187 -0.44215 -0.43869 -0.42916 -0.41622 -0.41041 -0.40973 -0.40537 -0.40319 -0.40234 -0.40164 -0.39837 -0.39293 -0.38926 -0.38459 -0.38284 -0.37432 -0.37302 -0.37246 -0.36290 -0.36165 -0.36042 -0.35254 -0.35099 -0.34349 -0.33978 -0.33323 -0.32806 -0.32732 -0.32383 -0.32076 -0.31809 -0.31576 -0.31347 -0.30948 -0.30562 -0.30331 -0.29805 -0.29522 -0.29308 -0.28272 -0.27762 -0.26933 -0.25136 -0.24792 -0.23914 -0.23273 -0.22610 -0.22477</array>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.767976 -0.453453 0.287138 -0.423508 0.576972 0.531015 -0.500841 -0.500776 -0.507575 -0.507068 -0.501778 -0.506377 -0.480787 -0.491175 0.672557 0.673498 0.676481 0.673142 -0.544985 0.193068 0.195631 0.209264 -0.552954 0.195538 0.207040 0.206134 -0.546128 0.204403 0.194644 0.202025 -0.545131 0.208057 0.205229 0.191776 -0.527051 0.070860 -0.285415 -0.275041 -0.302368 0.175766 0.198587 -0.287688 0.179485 0.182352 -0.170552 0.152384 0.180043 0.158334 0.165577 0.139012 0.169477 -0.213860 -0.208867 -0.149080 0.144239 -0.155262 0.155538 -0.151542 0.149172 0.148184 0.148662</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">660.155 -128.097 711.027 12.194 -55.325 436.580</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">-5.8310 -1.6742 1.2691</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.1979</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.5928 -232.0558 -211.6026</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3574 -6.6169 14.7249</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1576 -17.3054 3.1478 -1.3574 -6.6169 14.7249</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">220.0956 -135.5614 24.0066 9.5117 37.2249 -0.4937 112.6213 -15.1435 5.8330 23.8909</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14528.3157 -4951.1168 -2610.1022 93.2968 -329.7819 -186.8575 48.9168 -7.5402 98.7375 -3144.9354 -3094.0943 -1199.0987 35.8452 71.3244 -128.4293</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="409">(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)|(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)|(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="137">(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="137">(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>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1842.7590239</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.278E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.09E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">10.5953052,-13.4216897,2.8263845,-0.8474994,-4.9400382,10.519281</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C21H27N1O10Rh2)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.2941909 -0.6809772 0.4679284</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="0.23120895" y3="3.15968093" z3="-0.73239057">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000004218 -0.000000261 -0.000010090</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">-0.000004617 -0.000000675 -0.000011308</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">-0.000002240 -0.000002619 -0.000004641</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000005529 0.000000354 -0.000012101</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000000236 0.000002185 -0.000000463</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">0.000003349 0.000006662 0.000005159</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000003452 0.000005315 0.000008686</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">0.000001108 0.000013129 0.000002390</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">0.000000808 0.000008734 0.000001950</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000003034 0.000002012 0.000006904</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="123">4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="123">124.6899 113.9169 121.2679 106.8118 88.4915 87.1794 86.1475 87.782 90.3507 89.7245 92.6967 89.2354 94.1962 90.2556 92.4702 91.0343 88.1679 87.0074 89.2589 87.7995 90.0189 89.6754 89.9186 90.1541 119.2218 119.7553 117.9319 119.1742 118.874 120.0574 120.8362 119.0416 125.8107 118.171 116.0141 126.1764 117.438 116.3675 125.3471 118.321 116.3319 125.8488 118.1536 115.9848 110.5532 110.4483 108.4844 110.5431 108.6184 108.1153 110.5575 109.6284 109.4649 109.6276 109.8892 107.6208 108.6895 110.7113 110.0452 109.0545 107.8539 110.4159 108.9394 109.671 110.7206 107.6725 109.502 110.2711 124.117 103.4076 111.8268 111.5651 107.3432 105.8514 115.7931 111.1956 106.1706 109.5253 110.6172 111.5075 107.6236 110.8131 106.7006 109.7412 110.5612 111.5616 107.2872 112.4761 109.4636 108.3948 109.9103 109.3281 107.1114 111.8523 109.5438 108.9885 109.9767 109.5235 106.821 110.3229 107.728 111.2431 107.408 111.8994 108.0457 120.8627 120.9152 118.2197 121.0476 119.3087 119.6437 120.9599 119.6656 119.3745 120.1339 119.7352 120.1309 120.197 119.7174 120.0856 119.4417 120.2993 120.2589</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="123">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="10">A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="10">6 11 12 7 8 6 11 12 7 8</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="10">5 5 5 6 6 5 5 5 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="10">35 14 13 9 10 35 14 13 9 10</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="10">11 6 6 5 5 11 6 6 5 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">181.1882</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">176.2735</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.3269</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.4268</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">174.8068</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.6134</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7688</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7491</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0719</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1398</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="179">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="179">4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="179">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="179">2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="179">36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="179">179.3169 3.3587 -114.8165 69.0713 -3.7505 111.4371 -117.0877 91.1036 0.9888 -88.9683 -179.151 0.6781 -89.4367 -179.3939 90.4235 -179.071 90.8142 0.857 -89.3257 -88.6652 -178.78 91.2628 1.0802 -1.5386 85.6305 -87.692 179.848 -1.5403 -90.0127 86.2765 177.2576 -1.1731 87.3336 -88.9328 -179.9791 -1.6361 -88.8428 84.4985 176.9738 33.6856 124.2356 -56.1547 -146.4552 -0.0811 86.9242 -87.8897 -0.8149 -88.9793 88.4473 -0.8697 -87.8779 86.9276 -0.9289 87.2501 -90.1813 -1.164 178.8921 -0.1855 178.4543 0.1994 -179.0278 -0.1219 178.2667 1.3933 -177.2725 2.0132 -178.0419 0.8636 -179.8944 1.4429 -176.9609 111.9909 -130.3953 -8.4839 -67.3118 50.302 172.2134 24.8844 147.5524 -94.1186 -156.5673 -33.8994 84.4297 -3.3214 117.6517 -124.5136 176.7297 -62.2972 55.5375 -103.7149 16.0441 138.3835 75.0586 -165.1824 -42.843 179.7371 59.3609 -56.5706 -67.5101 172.1138 56.1823 50.4424 -69.9338 174.1347 179.0506 -60.5305 55.4005 67.2483 -172.3328 -56.4018 -51.5277 68.8912 -175.1778 -51.3751 -173.861 69.6264 66.3375 -56.1484 -172.661 -173.9305 63.5835 -52.9291 53.4359 175.6407 -67.8147 -64.6591 57.5457 174.0903 176.0344 -61.7608 54.7838 54.8232 -62.1348 179.6229 177.0569 60.0989 -58.1434 -65.642 177.4 59.1577 -55.8005 61.3559 179.7757 -177.7571 -60.6008 57.8191 65.1403 -177.7034 -59.2835 116.3729 -63.0663 -119.7179 60.8429 -1.6777 178.8831 -179.3918 0.5569 0.0622 -179.9891 179.3441 -0.6327 -0.1096 179.9137 0.0236 -179.9684 -179.925 0.0831 0.0714 -179.9619 -179.9517 0.015 -0.0635 179.9842 179.9284 -0.0238 0.0166 179.9688 -179.95 0.0023</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="179">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="177">-0.08292 0.00011 0.00015 0.00019 0.00049 0.00105 0.00237 0.00409 0.00492 0.00547 0.00634 0.00658 0.00724 0.00774 0.00866 0.00911 0.01169 0.01252 0.01337 0.01610 0.01659 0.01728 0.01751 0.01784 0.02218 0.02442 0.02483 0.02668 0.02786 0.02880 0.03263 0.03339 0.03436 0.03496 0.03549 0.03732 0.03791 0.03904 0.03922 0.04101 0.04281 0.04456 0.04546 0.04719 0.04860 0.04987 0.05127 0.05532 0.05571 0.05582 0.05584 0.05594 0.05789 0.05807 0.05826 0.05847 0.05861 0.06005 0.06154 0.06224 0.06339 0.06573 0.06691 0.06938 0.07104 0.07343 0.07585 0.07623 0.07886 0.08026 0.08266 0.08763 0.09109 0.09506 0.09990 0.10268 0.11075 0.11165 0.11322 0.11682 0.11774 0.11886 0.12124 0.12314 0.12338 0.12551 0.12760 0.12805 0.12828 0.12843 0.12984 0.13187 0.13353 0.14047 0.14183 0.14197 0.14231 0.14368 0.14394 0.14425 0.14721 0.15432 0.16910 0.18825 0.19129 0.19227 0.19365 0.19405 0.19955 0.20771 0.21013 0.21060 0.21096 0.21121 0.21211 0.21625 0.21865 0.22156 0.22562 0.22731 0.24795 0.25022 0.25202 0.26438 0.28117 0.28349 0.29284 0.29725 0.30569 0.30729 0.30822 0.31520 0.31559 0.32620 0.32760 0.32905 0.33176 0.33275 0.33595 0.33989 0.34039 0.34045 0.34198 0.34288 0.34369 0.34516 0.34779 0.34804 0.34877 0.34927 0.34995 0.35341 0.35408 0.35428 0.35467 0.35711 0.35984 0.36020 0.36193 0.36340 0.41494 0.41792 0.42331 0.47036 0.47113 0.48794 0.49846 0.50267 0.50961 0.51033 0.52850 0.56723 0.60601 0.60869 0.61716 0.85265 1.43795</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        R11       A4        D3        D4</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.53825  -0.35684   0.26932   0.22852   0.22759</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A2        A3        R4        A69       D7</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 81.30 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043689 0.00000064</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000002 0.000000 0.004524 0.000437</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.715647e-09</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="66">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="66">2 4 35 36 36 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61</array>
<array dataType="xsd:double" dictRef="cc:distance" size="66">1.3552 1.2152 1.3738 1.4368 1.1865 2.4315 2.0632 2.0669 2.0636 2.0704 2.0087 2.0693 2.0835 2.058 2.0702 1.2668 1.2673 1.2697 1.2711 1.2807 1.2813 1.2761 1.277 1.5072 1.5084 1.5071 1.5075 1.0921 1.0927 1.097 1.0913 1.0949 1.0946 1.0968 1.0916 1.0935 1.096 1.0942 1.0915 1.5132 1.5128 1.5336 1.101 1.0939 1.5347 1.1008 1.0954 1.5452 1.0961 1.0946 1.5456 1.0955 1.098 1.0993 1.5186 1.4012 1.4048 1.3979 1.088 1.3956 1.0868 1.3964 1.0872 1.3983 1.0873 1.0869</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="123">2 2 4 1 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 2 2 2 3 3 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="123">4 35 35 36 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 5 3 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="123">124.6899 113.9169 121.2679 106.8118 88.4915 87.1794 86.1475 87.782 90.3507 89.7245 92.6967 89.2354 94.1962 90.2556 92.4702 91.0343 88.1679 87.0074 89.2589 87.7995 90.0189 89.6754 89.9186 90.1541 119.2218 119.7553 117.9319 119.1742 118.874 120.0574 120.8362 119.0416 125.8107 118.171 116.0141 126.1764 117.438 116.3675 125.3471 118.321 116.3319 125.8488 118.1536 115.9848 110.5532 110.4483 108.4844 110.5431 108.6184 108.1153 110.5575 109.6284 109.4649 109.6276 109.8892 107.6208 108.6895 110.7113 110.0452 109.0545 107.8539 110.4159 108.9394 109.671 110.7206 107.6725 109.502 110.2711 124.117 103.4076 111.8268 111.5651 107.3432 105.8514 115.7931 111.1956 106.1706 109.5253 110.6172 111.5075 107.6236 110.8131 106.7006 109.7412 110.5612 111.5616 107.2872 112.4761 109.4636 108.3948 109.9103 109.3281 107.1114 111.8523 109.5438 108.9885 109.9767 109.5235 106.821 110.3229 107.728 111.2431 107.408 111.8994 108.0457 120.8627 120.9152 118.2197 121.0476 119.3087 119.6437 120.9599 119.6656 119.3745 120.1339 119.7352 120.1309 120.197 119.7174 120.0856 119.4417 120.2993 120.2589</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="9">A124 A125 A126 A127 A128 A129 A130 A131 A132</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="9">6 11 12 7 8 6 11 12 7</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="9">5 5 5 6 6 5 5 5 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="9">35 14 13 9 10 35 14 13 9</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="9">11 6 6 5 5 11 6 6 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">181.1882</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.2735</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">173.3269</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">177.4268</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">174.8068</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.6134</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7688</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.7491</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0719</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="178">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">4 35 2 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 12 13 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 3 3 3 38 38 38 2 2 2 3 3 3 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">36 36 5 5 3 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 1 1 1 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">179.3169 3.3587 -114.8165 69.0713 -3.7505 111.4371 -117.0877 91.1036 0.9888 -88.9683 -179.151 0.6781 -89.4367 -179.3939 90.4235 -179.071 90.8142 0.857 -89.3257 -88.6652 -178.78 91.2628 1.0802 -1.5386 85.6305 -87.692 179.848 -1.5403 -90.0127 86.2765 177.2576 -1.1731 87.3336 -88.9328 -179.9791 -1.6361 -88.8428 84.4985 176.9738 33.6856 124.2356 -56.1547 -146.4552 -0.0811 86.9242 -87.8897 -0.8149 -88.9793 88.4473 -0.8697 -87.8779 86.9276 -0.9289 87.2501 -90.1813 -1.164 178.8921 -0.1855 178.4543 0.1994 -179.0278 -0.1219 178.2667 1.3933 -177.2725 2.0132 -178.0419 0.8636 -179.8944 1.4429 -176.9609 111.9909 -130.3953 -8.4839 -67.3118 50.302 172.2134 24.8844 147.5524 -94.1186 -156.5673 -33.8994 84.4297 -3.3214 117.6517 -124.5136 176.7297 -62.2972 55.5375 -103.7149 16.0441 138.3835 75.0586 -165.1824 -42.843 179.7371 59.3609 -56.5706 -67.5101 172.1138 56.1823 50.4424 -69.9338 174.1347 179.0506 -60.5305 55.4005 67.2483 -172.3328 -56.4018 -51.5277 68.8912 -175.1778 -51.3751 -173.861 69.6264 66.3375 -56.1484 -172.661 -173.9305 63.5835 -52.9291 53.4359 175.6407 -67.8147 -64.6591 57.5457 174.0903 176.0344 -61.7608 54.7838 54.8232 -62.1348 179.6229 177.0569 60.0989 -58.1434 -65.642 177.4 59.1577 -55.8005 61.3559 179.7757 -177.7571 -60.6008 57.8191 65.1403 -177.7034 -59.2835 116.3729 -63.0663 -119.7179 60.8429 -1.6777 178.8831 -179.3918 0.5569 0.0622 -179.9891 179.3441 -0.6327 -0.1096 179.9137 0.0236 -179.9684 -179.925 0.0831 0.0714 -179.9619 -179.9517 0.015 -0.0635 179.9842 179.9284 -0.0238 0.0166 179.9688 -179.95</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1684328 0.0677346 0.0604671</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1842.75902391</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=11111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   5.9867, EpsInf=   1.8832)</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  45.</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  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 5.60D-14 1.00D-09 XBig12= 6.81D+02 1.36D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 5.60D-14 1.00D-09 XBig12= 3.16D+02 2.88D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 5.60D-14 1.00D-09 XBig12= 5.05D+00 2.29D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 5.60D-14 1.00D-09 XBig12= 4.05D-02 2.51D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 5.60D-14 1.00D-09 XBig12= 9.98D-05 8.92D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">157 vectors produced by pass  5 Test12= 5.60D-14 1.00D-09 XBig12= 1.65D-07 3.82D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">53 vectors produced by pass  6 Test12= 5.60D-14 1.00D-09 XBig12= 1.91D-10 1.09D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 5.60D-14 1.00D-09 XBig12= 1.86D-13 3.94D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  8 Test12= 5.60D-14 1.00D-09 XBig12= 1.98D-16 1.47D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.17D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1130 with   186 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      461.11 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">PT25024.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Sat Nov  9 17:49:08 2024</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="137">-19.19863 -19.17119 -19.16621 -19.16615 -19.16451 -19.16232 -19.16224 -19.16222 -19.16003 -19.14658 -14.39664 -10.33875 -10.32345 -10.31969 -10.31746 -10.31647 -10.27533 -10.18811 -10.18721 -10.18539 -10.18463 -10.18177 -10.18055 -10.18003 -10.17966 -10.17876 -10.17836 -10.17807 -10.17800 -10.17772 -10.17742 -10.17469 -3.18158 -3.12569 -1.98383 -1.98029 -1.97371 -1.93172 -1.92903 -1.91316 -1.12296 -1.09094 -1.08532 -1.08308 -1.08042 -1.03628 -1.00389 -0.99860 -0.99625 -0.99393 -0.87053 -0.85780 -0.83721 -0.77583 -0.75383 -0.74351 -0.74011 -0.73889 -0.73746 -0.73673 -0.71915 -0.63814 -0.62701 -0.60254 -0.58535 -0.57675 -0.57237 -0.56439 -0.55616 -0.55153 -0.55001 -0.52385 -0.51522 -0.51125 -0.51053 -0.49552 -0.48993 -0.48891 -0.48215 -0.47906 -0.47874 -0.47293 -0.47191 -0.46428 -0.46255 -0.46169 -0.45960 -0.45246 -0.45187 -0.44215 -0.43869 -0.42916 -0.41622 -0.41041 -0.40973 -0.40537 -0.40319 -0.40234 -0.40164 -0.39837 -0.39293 -0.38926 -0.38459 -0.38284 -0.37432 -0.37302 -0.37246 -0.36290 -0.36165 -0.36042 -0.35254 -0.35099 -0.34349 -0.33978 -0.33323 -0.32806 -0.32732 -0.32383 -0.32076 -0.31809 -0.31576 -0.31347 -0.30948 -0.30562 -0.30331 -0.29805 -0.29522 -0.29308 -0.28272 -0.27762 -0.26933 -0.25136 -0.24792 -0.23914 -0.23273 -0.22610 -0.22476</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="409">-0.14806 -0.08430 -0.07535 -0.04261 -0.00046 0.00143 0.00272 0.00448 0.01082 0.01781 0.01819 0.03177 0.03443 0.04177 0.05763 0.05847 0.06412 0.07325 0.09667 0.10039 0.11114 0.12164 0.13353 0.14247 0.14408 0.14728 0.14850 0.15316 0.15770 0.16214 0.16531 0.16845 0.17002 0.17323 0.17614 0.17646 0.17890 0.18179 0.18206 0.18514 0.18867 0.19091 0.19305 0.19989 0.20259 0.20603 0.20839 0.21224 0.21944 0.22326 0.22931 0.24016 0.24482 0.25353 0.25805 0.26152 0.26780 0.26855 0.27269 0.27648 0.27831 0.28960 0.29439 0.29718 0.31325 0.31656 0.32061 0.33665 0.34151 0.35050 0.35378 0.36516 0.37494 0.37825 0.40330 0.40797 0.41294 0.42166 0.42712 0.43163 0.44210 0.46447 0.47492 0.47909 0.50630 0.51114 0.52509 0.53546 0.53641 0.54200 0.54661 0.55085 0.55399 0.55471 0.55671 0.56074 0.56220 0.56383 0.56555 0.56996 0.57264 0.57355 0.57908 0.58220 0.58560 0.58955 0.59408 0.60123 0.60331 0.60820 0.61356 0.61598 0.61806 0.62543 0.62780 0.63072 0.63403 0.63895 0.64156 0.64973 0.65522 0.66009 0.66732 0.67396 0.67817 0.68272 0.69089 0.69556 0.70488 0.71977 0.72549 0.73368 0.74649 0.75311 0.75548 0.76284 0.78284 0.78864 0.79617 0.80246 0.80563 0.80919 0.81940 0.82302 0.82465 0.83313 0.83569 0.84813 0.85167 0.85299 0.85470 0.86650 0.86744 0.86923 0.87426 0.87463 0.87909 0.88748 0.89235 0.89370 0.90334 0.90777 0.91073 0.91550 0.92044 0.92634 0.92962 0.93209 0.93844 0.94146 0.94932 0.95165 0.95417 0.95768 0.96365 0.97531 0.97978 0.98209 0.98820 0.99201 0.99548 1.00450 1.00814 1.02095 1.02792 1.03537 1.04978 1.05168 1.05513 1.05864 1.06801 1.08131 1.08896 1.09319 1.10627 1.12015 1.12548 1.12936 1.13844 1.14977 1.15202 1.16063 1.16685 1.17259 1.17782 1.18719 1.19053 1.20362 1.20927 1.21392 1.22822 1.23857 1.25636 1.25816 1.27756 1.28122 1.28780 1.30304 1.31667 1.32238 1.33836 1.34227 1.35242 1.35963 1.37993 1.38378 1.38529 1.39750 1.40838 1.41869 1.42949 1.43011 1.43206 1.43638 1.44327 1.45175 1.46535 1.46973 1.47482 1.47916 1.49575 1.49872 1.50287 1.51789 1.52139 1.53441 1.53910 1.54096 1.56015 1.58683 1.62619 1.64336 1.64587 1.65131 1.66376 1.66883 1.67200 1.67979 1.68440 1.68948 1.71949 1.73559 1.74025 1.74230 1.74542 1.75187 1.76121 1.76850 1.77414 1.77981 1.78317 1.78972 1.80007 1.80396 1.80612 1.81535 1.81964 1.82665 1.83395 1.84031 1.85229 1.85290 1.86210 1.86544 1.86789 1.87219 1.88070 1.89350 1.89450 1.90594 1.90914 1.91593 1.92481 1.93481 1.94385 1.94461 1.94719 1.95475 1.95595 1.96004 1.96751 1.97139 1.97956 1.98403 1.99237 2.00321 2.00428 2.01824 2.03560 2.04598 2.04979 2.06225 2.07184 2.07846 2.08563 2.08657 2.09660 2.09921 2.10838 2.13056 2.13315 2.14088 2.14728 2.14904 2.14976 2.15642 2.16536 2.16908 2.17136 2.18305 2.18878 2.19342 2.20595 2.20722 2.21495 2.22585 2.23527 2.23799 2.25379 2.26143 2.26884 2.28210 2.29830 2.30936 2.31190 2.31612 2.32022 2.32960 2.35966 2.37719 2.41038 2.41660 2.41941 2.42823 2.42994 2.43657 2.44983 2.45186 2.45597 2.45831 2.46378 2.46885 2.47968 2.54442 2.55118 2.58718 2.61878 2.62129 2.64248 2.64563 2.65022 2.65574 2.66137 2.66429 2.66814 2.68247 2.70065 2.73061 2.75421 2.75732 2.76533 2.76671 2.77217 2.77791 2.77817 2.79761 2.81714 2.86139 2.89418 2.93824 2.93955 2.94363 2.95102 2.95946 2.96156 2.96793 2.97173 2.98704 3.02465 3.06960 3.07762 3.07862 3.08213 3.08736 3.11432 3.19586 3.41532 6.43440 10.34371</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.767977 -0.453453 0.287138 -0.423508 0.576972 0.531018 -0.500841 -0.500776 -0.507575 -0.507068 -0.501777 -0.506377 -0.480788 -0.491175 0.672557 0.673498 0.676481 0.673142 -0.544985 0.193068 0.195631 0.209264 -0.552954 0.195538 0.207040 0.206134 -0.546128 0.204403 0.194644 0.202025 -0.545131 0.208057 0.205229 0.191776 -0.527053 0.070861 -0.285415 -0.275041 -0.302367 0.175766 0.198587 -0.287688 0.179485 0.182352 -0.170552 0.152384 0.180043 0.158334 0.165577 0.139012 0.169477 -0.213860 -0.208866 -0.149080 0.144239 -0.155262 0.155537 -0.151542 0.149172 0.148184 0.148662</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="34">1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="34">C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="34">0.767977 -0.453453 -0.423508 0.576972 0.531018 -0.500841 -0.500776 -0.507575 -0.507068 -0.501777 -0.506377 -0.480788 -0.491175 0.672557 0.673498 0.676481 0.673142 0.052977 0.055759 0.054945 0.059931 -0.527053 0.357998 0.088938 0.086796 0.030059 0.036224 -0.031541 0.169477 -0.069621 -0.053329 0.000092 -0.007078 -0.002880</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">554.495 -48.451 487.633 -15.962 -0.501 341.200</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">663.819 -128.731 716.577 18.527 -62.605 440.479</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">-399.0398 -9.9923 -5.8405 -0.0002 0.0002 0.0006 8.8420 15.3307 24.0334</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="177">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="177">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="177">-399.0397 8.5153 22.5884 35.6190 37.3928 41.4680 46.2524 49.1705 50.9760 60.8774 64.2086 68.9450 70.4562 77.4345 91.9778 103.3767 106.9079 108.9143 124.8826 140.5377 148.0554 157.1999 165.0356 188.3005 194.4921 207.5362 216.0365 225.8822 235.0010 237.7615 241.6782 244.3793 249.7486 278.4375 289.7348 291.0624 294.0084 302.2163 305.1416 314.6653 326.4120 334.7327 365.0761 375.4281 379.4677 402.6683 420.7976 434.8866 462.2404 473.4539 491.6602 546.5621 550.2620 579.3126 584.3689 592.8944 599.2756 610.9088 623.4382 624.4979 624.9307 633.5422 639.3919 696.4384 700.4802 709.3162 715.0939 720.7972 725.0772 772.0476 778.4544 802.3587 806.4574 867.8941 868.6275 902.3956 922.6696 930.2385 939.5897 956.3620 957.3742 962.2996 967.3167 970.8248 980.1796 986.7846 1003.5882 1013.7925 1016.1729 1042.3755 1055.0249 1056.3855 1056.7637 1057.3931 1061.9835 1073.7901 1075.0927 1075.7137 1076.5078 1079.5087 1105.0366 1112.1799 1137.1316 1174.1736 1193.2148 1204.9434 1215.9139 1220.7448 1236.3870 1287.1335 1290.0027 1306.9779 1322.1008 1329.8626 1341.2779 1364.2581 1368.6749 1378.8813 1395.8233 1399.5843 1401.3321 1402.8553 1406.2647 1407.7352 1426.6462 1451.2838 1451.6218 1453.7053 1460.3937 1471.2056 1474.1773 1475.2625 1480.8763 1484.0580 1491.6052 1492.5326 1495.6152 1497.9062 1499.3036 1500.5859 1510.8089 1525.7741 1545.7662 1558.7631 1561.2270 1595.6275 1639.6110 1647.6133 1661.6525 1773.7180 2066.1587 3022.9184 3025.4492 3031.9212 3052.5719 3066.5327 3067.6821 3069.8398 3070.7748 3075.2196 3100.5395 3103.4237 3122.0427 3127.7529 3138.6014 3139.5983 3139.9213 3143.5777 3175.3320 3175.5811 3176.9952 3177.2112 3177.9812 3184.6533 3194.0902 3201.7655 3211.4791</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="177">4.1123 5.4311 5.5536 1.2554 2.8697 1.9470 3.7912 1.2422 3.8765 2.8135 3.3261 2.7186 2.1529 7.4692 4.1720 1.7433 3.0739 4.0433 2.3866 4.7936 6.6641 14.2746 6.9896 5.5331 5.6930 15.1742 6.6074 6.6845 6.3682 4.9622 3.9877 5.9562 3.1684 7.7664 4.1347 3.8028 7.9117 3.1798 8.7561 6.7730 6.0242 8.2749 9.1259 7.2695 7.3582 4.9540 3.0086 4.7799 2.9997 3.3714 2.3530 4.6362 3.3043 4.8669 4.9013 5.2189 5.3420 2.8997 2.9810 3.0607 3.0357 6.3122 5.5202 7.8348 7.7751 5.0168 7.5425 1.8478 7.5534 9.6195 1.9201 1.5859 2.3622 2.5981 1.4084 3.8391 1.4819 2.1177 1.4023 6.5391 6.6295 5.2468 6.6718 6.8076 1.3662 2.0429 1.2671 3.1775 4.2518 2.1085 1.4816 1.4806 1.4735 1.4687 2.1371 1.7267 1.7247 1.7312 1.7239 1.3328 1.8096 1.8688 2.2295 1.5057 1.0994 1.8770 1.5951 1.1809 2.3387 1.6308 1.6667 2.9425 1.5714 1.7214 1.3466 1.5174 2.2247 1.3972 1.3348 1.4308 1.5129 1.4365 1.5291 1.3374 1.4584 3.2373 3.2559 3.1331 2.9072 1.1800 1.3243 1.1487 1.2815 1.0938 1.0465 1.1216 1.1074 1.1838 1.1768 1.8412 1.0901 1.1017 2.1384 4.7372 4.6141 6.2677 5.3173 7.7339 5.4780 11.0381 1.0692 1.0700 1.0827 1.0686 1.0627 1.0400 1.0391 1.0640 1.0368 1.0365 1.0984 1.0989 1.0949 1.0959 1.0976 1.1003 1.0957 1.1011 1.1065 1.1054 1.1056 1.1042 1.0871 1.0869 1.0908 1.0937 1.0981</array>
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