<?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-2-02</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">D2-E</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">22-Oct-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">465</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</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,notrust)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">mpw1pw91/6-31g(d,p)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.8867" y3="1.13939" z3="-1.00807"/>
<atom elementType="C" id="a2" x3="-1.75087" y3="0.81693" z3="0.29934"/>
<atom elementType="C" id="a3" x3="-2.26392" y3="-0.55576" z3="0.76679"/>
<atom elementType="C" id="a4" x3="-1.57319" y3="-1.58949" z3="-0.16338"/>
<atom elementType="C" id="a5" x3="-1.97549" y3="-1.36577" z3="-1.64501"/>
<atom elementType="C" id="a6" x3="-2.32685" y3="0.1037" z3="-2.02327"/>
<atom elementType="H" id="a7" x3="-1.17051" y3="-1.72654" z3="-2.2968"/>
<atom elementType="H" id="a8" x3="-2.83567" y3="-2.00148" z3="-1.87169"/>
<atom elementType="H" id="a9" x3="-1.86077" y3="0.3555" z3="-2.98469"/>
<atom elementType="H" id="a10" x3="-3.40435" y3="0.1943" z3="-2.2125"/>
<atom elementType="C" id="a11" x3="-1.61557" y3="2.50315" z3="-1.60155"/>
<atom elementType="H" id="a12" x3="-1.49054" y3="3.29004" z3="-0.85454"/>
<atom elementType="H" id="a13" x3="-0.73405" y3="2.50648" z3="-2.25917"/>
<atom elementType="H" id="a14" x3="-2.46112" y3="2.79325" z3="-2.23765"/>
<atom elementType="C" id="a15" x3="-0.03916" y3="-1.70673" z3="0.05664"/>
<atom elementType="C" id="a16" x3="-0.97145" y3="1.70308" z3="1.25405"/>
<atom elementType="C" id="a17" x3="0.95512" y3="-0.66264" z3="-0.48217"/>
<atom elementType="H" id="a18" x3="0.15313" y3="-1.89153" z3="1.11808"/>
<atom elementType="C" id="a19" x3="0.48619" y3="1.92535" z3="0.79613"/>
<atom elementType="C" id="a20" x3="1.59648" y3="0.86499" z3="0.81212"/>
<atom elementType="H" id="a21" x3="0.91962" y3="2.69839" z3="1.45361"/>
<atom elementType="H" id="a22" x3="-1.94199" y3="-2.58323" z3="0.12674"/>
<atom elementType="C" id="a23" x3="-2.00126" y3="-0.88517" z3="2.25246"/>
<atom elementType="H" id="a24" x3="-2.55726" y3="-0.20811" z3="2.90832"/>
<atom elementType="H" id="a25" x3="-2.35439" y3="-1.89955" z3="2.46645"/>
<atom elementType="H" id="a26" x3="-0.95378" y3="-0.83897" z3="2.55576"/>
<atom elementType="C" id="a27" x3="-3.80846" y3="-0.64421" z3="0.61963"/>
<atom elementType="H" id="a28" x3="-4.15956" y3="-1.64511" z3="0.89604"/>
<atom elementType="H" id="a29" x3="-4.28837" y3="0.07378" z3="1.29179"/>
<atom elementType="H" id="a30" x3="-4.16579" y3="-0.43219" z3="-0.38742"/>
<atom elementType="H" id="a31" x3="-1.41546" y3="2.70472" z3="1.31264"/>
<atom elementType="H" id="a32" x3="-0.99677" y3="1.32001" z3="2.2748"/>
<atom elementType="H" id="a33" x3="0.4702" y3="2.37198" z3="-0.19871"/>
<atom elementType="C" id="a34" x3="2.84227" y3="1.50573" z3="0.1850"/>
<atom elementType="H" id="a35" x3="3.27984" y3="2.11705" z3="0.98714"/>
<atom elementType="C" id="a36" x3="3.92165" y3="0.60406" z3="-0.39441"/>
<atom elementType="H" id="a37" x3="4.70548" y3="1.20492" z3="-0.86499"/>
<atom elementType="H" id="a38" x3="4.40755" y3="-0.0064" z3="0.37408"/>
<atom elementType="C" id="a39" x3="3.25217" y3="-0.30293" z3="-1.46855"/>
<atom elementType="H" id="a40" x3="2.78057" y3="0.32483" z3="-2.22998"/>
<atom elementType="H" id="a41" x3="4.00231" y3="-0.94266" z3="-1.9431"/>
<atom elementType="C" id="a42" x3="2.26531" y3="-1.11312" z3="-0.71457"/>
<atom elementType="H" id="a43" x3="2.52692" y3="2.20819" z3="-0.59308"/>
<atom elementType="H" id="a44" x3="0.57406" y3="0.0667" z3="-1.19462"/>
<atom elementType="C" id="a45" x3="1.83546" y3="0.16892" z3="2.13218"/>
<atom elementType="H" id="a46" x3="1.99769" y3="0.94323" z3="2.89377"/>
<atom elementType="H" id="a47" x3="0.97848" y3="-0.41671" z3="2.46431"/>
<atom elementType="H" id="a48" x3="2.7200" y3="-0.47187" z3="2.12447"/>
<atom elementType="C" id="a49" x3="2.77952" y3="-2.38345" z3="-0.12008"/>
<atom elementType="H" id="a50" x3="3.86914" y3="-2.39102" z3="-0.04428"/>
<atom elementType="H" id="a51" x3="2.3336" y3="-2.62666" z3="0.84609"/>
<atom elementType="H" id="a52" x3="2.50176" y3="-3.20228" z3="-0.8034"/>
<atom elementType="H" id="a53" x3="0.24238" y3="-2.64533" z3="-0.43717"/>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;11;15;16;17;19;20;23;27;34;36;39;42;45;49;7;8;9;10;12;13;14;18;21;22;24;25;26;28;29;30;31;32;33;35;37;38;40;41;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0C0C0H0C0C0H0H0C0H0H0H0C0H0H0H0H0H0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8867,1.1394,-1.0081;-1.7509,.8169,.2993;-2.2639,-.5558,.7668;-1.5732,-1.5895,-.1634;-1.9755,-1.3658,-1.645;-2.3268,.1037,-2.0233;-1.1705,-1.7265,-2.2968;-2.8357,-2.0015,-1.8717;-1.8608,.3555,-2.9847;-3.4043,.1943,-2.2125;-1.6156,2.5032,-1.6016;-1.4905,3.29,-.8545;-.734,2.5065,-2.2592;-2.4611,2.7933,-2.2376;-.0392,-1.7067,.0566;-.9715,1.7031,1.2541;.9551,-.6626,-.4822;.1531,-1.8915,1.1181;.4862,1.9253,.7961;1.5965,.865,.8121;.9196,2.6984,1.4536;-1.942,-2.5832,.1267;-2.0013,-.8852,2.2525;-2.5573,-.2081,2.9083;-2.3544,-1.8996,2.4665;-.9538,-.839,2.5558;-3.8085,-.6442,.6196;-4.1596,-1.6451,.896;-4.2884,.0738,1.2918;-4.1658,-.4322,-.3874;-1.4155,2.7047,1.3126;-.9968,1.32,2.2748;.4702,2.372,-.1987;2.8423,1.5057,.185;3.2798,2.117,.9871;3.9217,.6041,-.3944;4.7055,1.2049,-.865;4.4075,-.0064,.3741;3.2522,-.3029,-1.4686;2.7806,.3248,-2.23;4.0023,-.9427,-1.9431;2.2653,-1.1131,-.7146;2.5269,2.2082,-.5931;.5741,.0667,-1.1946;1.8355,.1689,2.1322;1.9977,.9432,2.8938;.9785,-.4167,2.4643;2.72,-.4719,2.1245;2.7795,-2.3834,-.1201;3.8691,-2.391,-.0443;2.3336,-2.6267,.8461;2.5018,-3.2023,-.8034;.2424,-2.6453,-.4372;</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=CL_P02_di_D2-E.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=di_D2-E.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=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=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=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=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,11=1,18=20,26=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">D2-E</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="54">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 11 11 11 15 15 15 16 16 16 17 17 19 19 19 20 20 23 23 23 27 27 27 34 34 34 36 36 36 39 39 39 42 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 11 3 16 4 23 27 5 15 22 6 7 8 9 10 12 13 14 17 18 53 19 31 32 42 44 20 21 33 34 45 24 25 26 28 29 30 35 36 43 37 38 39 40 41 42 49 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.3534 1.5156 1.5118 1.5382 1.518 1.5527 1.5442 1.5541 1.5515 1.5542 1.099 1.5575 1.0968 1.0934 1.0977 1.0977 1.0922 1.0998 1.0972 1.5392 1.0944 1.0973 1.544 1.0972 1.0906 1.4048 1.0885 1.5354 1.1035 1.0906 1.5349 1.5113 1.0944 1.0952 1.0915 1.0961 1.0944 1.0894 1.0994 1.5211 1.0947 1.094 1.0951 1.5571 1.0937 1.0942 1.4828 1.4938 1.0981 1.0898 1.0923 1.0923 1.0915 1.1021</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 6 1 1 3 2 2 2 4 4 23 3 3 3 5 5 15 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 12 12 13 4 4 4 17 17 18 2 2 2 19 19 31 15 15 42 16 16 16 20 20 21 19 19 34 3 3 3 24 24 25 3 3 3 28 28 29 20 20 20 35 35 36 34 34 34 37 37 38 36 36 36 40 40 41 17 17 39 20 20 20 46 46 47 42 42 42 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">6 11 11 3 16 16 4 23 27 23 27 27 5 15 22 15 22 22 6 7 8 7 8 8 5 9 10 9 10 10 12 13 14 13 14 14 17 18 53 18 53 53 19 31 32 31 32 32 42 44 44 20 21 33 21 33 33 34 45 45 24 25 26 25 26 26 28 29 30 29 30 30 35 36 43 36 43 43 37 38 39 38 39 39 40 41 42 41 42 42 39 49 49 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="105">120.8904 125.1797 113.9266 118.2107 121.3323 120.0723 105.2896 115.2143 110.7025 111.0177 110.335 104.3593 111.1455 113.86 107.1325 113.704 107.1864 103.0416 115.2437 109.255 108.5508 109.3645 108.7071 105.245 114.6155 107.855 110.129 109.4719 109.9476 104.292 113.7005 112.4088 109.1419 108.3631 107.1133 105.6784 122.4721 108.8721 104.7181 109.9112 104.8896 104.2968 112.4739 111.0222 111.8208 105.4542 110.493 105.1458 116.2865 117.2277 115.6638 125.4647 107.1547 108.4 101.1609 107.634 105.2103 107.1206 116.2008 114.8846 110.9883 109.3125 114.9316 106.9837 107.1479 107.1178 110.2699 109.8981 113.732 107.6825 107.8036 107.232 104.896 118.9559 108.9341 108.972 106.0483 108.3042 110.2854 112.2083 107.6341 106.8644 109.3436 110.4959 109.3484 110.1807 104.6932 109.2232 112.3726 110.9375 121.9786 121.8622 115.97 107.7198 112.9127 113.0837 106.4826 107.3928 108.8868 112.141 113.6475 107.3569 110.155 106.8154 106.2783</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="149">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="149">6 6 11 11 2 2 2 11 11 11 2 2 2 6 6 6 1 1 1 16 16 16 1 1 1 3 3 3 2 2 2 23 23 23 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 4 4 4 23 23 23 3 3 3 15 15 15 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 7 7 7 8 8 8 4 4 18 18 53 53 2 2 2 31 31 31 32 32 32 15 15 44 44 16 16 21 21 33 33 19 19 19 45 45 45 19 19 19 34 34 34 20 20 20 35 35 35 43 43 43 34 34 34 37 37 37 38 38 38 36 36 40 40 41 41 17 17 17 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="149">2 2 2 2 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 42 42 42 42 20 20 20 20 20 20 34 34 34 34 34 34 45 45 45 45 45 45 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="149">3 16 3 16 5 9 10 5 9 10 12 13 14 12 13 14 4 23 27 4 23 27 19 31 32 19 31 32 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 6 7 8 6 7 8 6 7 8 17 18 53 17 18 53 17 18 53 1 9 10 1 9 10 1 9 10 42 44 42 44 42 44 20 21 33 20 21 33 20 21 33 39 49 39 49 34 45 34 45 34 45 35 36 43 35 36 43 46 47 48 46 47 48 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 49 17 49 17 49 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="149">-9.5078 163.3754 171.2002 -15.9166 -26.8791 -149.0742 97.704 152.4879 30.2928 -82.929 -11.9766 111.6083 -131.4846 168.688 -67.727 49.1801 53.9625 176.6256 -65.2756 -119.0135 3.6496 121.7484 -57.4362 60.4627 177.5523 115.3162 -126.7849 -9.6953 -61.626 68.3442 -178.418 173.0536 -56.9763 56.2615 57.8567 -172.1731 -58.9354 65.2897 -176.9385 -56.4847 -175.1618 -57.39 63.0638 -56.3038 61.468 -178.0782 176.5268 -64.9164 55.301 60.3785 178.9353 -60.8473 -58.9426 59.6141 179.8315 29.1399 152.7135 -93.0179 -100.9121 22.6614 136.9301 145.899 -90.5274 23.7412 -77.1411 52.9606 164.0376 51.5401 -178.3581 -67.2811 167.195 -62.7033 48.3737 15.0557 136.3683 -109.6232 -108.46 12.8526 126.8611 137.1295 -101.5578 12.4506 -154.6472 -11.7663 75.6887 -141.4304 -35.9085 106.9724 -70.8333 171.222 58.1394 168.0258 50.0812 -63.0015 54.902 -63.0426 -176.1253 168.0384 -17.1633 24.5749 -160.6268 176.2974 -53.7391 -63.061 66.9026 47.0184 176.9819 79.754 -158.1287 -33.4294 -50.9504 71.1669 -164.1337 -53.591 63.6945 -172.1003 72.5609 -170.1536 -45.9484 175.9836 -65.0055 56.7719 -63.9579 55.0529 176.8303 50.9795 169.9904 -68.2323 57.6328 177.6886 -62.9728 -62.1785 57.8773 177.2159 -179.5311 -59.4753 59.8633 87.6086 -87.4781 -30.9674 153.9459 -153.5631 31.3503 -156.6308 -30.88 86.3431 18.4621 144.2128 -98.564</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="149">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1781.3888853071</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 8 out of a maximum of 318</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="153">-0.00788 0.00072 0.00215 0.00224 0.00254 0.00300 0.00350 0.00400 0.00468 0.00502 0.00660 0.00958 0.01240 0.01424 0.01610 0.01866 0.02030 0.02322 0.02758 0.02821 0.03223 0.03254 0.03557 0.03726 0.03805 0.03880 0.03941 0.04082 0.04147 0.04278 0.04311 0.04337 0.04380 0.04435 0.04534 0.04600 0.04782 0.04814 0.04837 0.04930 0.05024 0.05179 0.05463 0.05519 0.05623 0.05684 0.05842 0.05941 0.05991 0.06030 0.06485 0.06754 0.07009 0.07190 0.07566 0.07709 0.07912 0.08000 0.08287 0.08358 0.08813 0.09057 0.09220 0.09484 0.10108 0.10306 0.10680 0.10868 0.11657 0.11930 0.11972 0.12056 0.12208 0.12571 0.12790 0.13218 0.13323 0.13767 0.14136 0.14249 0.14400 0.14609 0.15118 0.15148 0.15552 0.16088 0.16852 0.17166 0.17748 0.17936 0.18611 0.19403 0.19437 0.20352 0.20931 0.22062 0.22596 0.24072 0.24150 0.24699 0.25459 0.25941 0.26042 0.26442 0.26834 0.27919 0.28471 0.28960 0.29440 0.29827 0.30404 0.30930 0.31248 0.31594 0.32440 0.32778 0.32934 0.33027 0.33062 0.33146 0.33318 0.33459 0.33512 0.33522 0.33784 0.33865 0.34048 0.34078 0.34112 0.34237 0.34289 0.34392 0.34414 0.34488 0.34504 0.34538 0.34658 0.34733 0.34928 0.35082 0.35147 0.35195 0.35305 0.35452 0.35494 0.35621 0.35856 0.36121 0.36271 0.40213 0.42645 0.51945 0.57163</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">1.162114051e-08</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">-1.52875448e-08</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022347 0.00000005</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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<array dataType="xsd:string" dictRef="cc:variable" size="308">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 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 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</array>
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.833181e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 11 11 11 15 15 15 16 16 16 17 17 19 19 19 20 20 23 23 23 27 27 27 34 34 34 36 36 36 39 39 39 42 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 11 3 16 4 23 27 5 15 22 6 7 8 9 10 12 13 14 17 18 53 19 31 32 42 44 20 21 33 34 45 24 25 26 28 29 30 35 36 43 37 38 39 40 41 42 49 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.3491 1.5072 1.504 1.5296 1.5105 1.5435 1.5338 1.543 1.5407 1.5411 1.0977 1.5475 1.0949 1.0918 1.0964 1.0967 1.091 1.0979 1.0952 1.5176 1.0953 1.0985 1.5332 1.0959 1.0901 1.3849 1.0866 1.5145 1.1042 1.0902 1.518 1.4953 1.093 1.0935 1.0912 1.0944 1.0926 1.0888 1.0992 1.5152 1.0934 1.0923 1.0941 1.5377 1.0929 1.0938 1.4841 1.4923 1.0973 1.0894 1.0899 1.0906 1.0906 1.099</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 6 1 1 3 2 2 2 4 4 23 3 3 3 5 5 15 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 12 12 13 4 4 4 17 17 18 2 2 2 19 19 31 15 15 42 16 16 16 20 20 21 19 19 34 3 3 3 24 24 25 3 3 3 28 28 29 20 20 20 35 35 36 34 34 34 37 37 38 36 36 36 40 40 41 17 17 39 20 20 20 46 46 47 42 42 42 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">6 11 11 3 16 16 4 23 27 23 27 27 5 15 22 15 22 22 6 7 8 7 8 8 5 9 10 9 10 10 12 13 14 13 14 14 17 18 53 18 53 53 19 31 32 31 32 32 42 44 44 20 21 33 21 33 33 34 45 45 24 25 26 25 26 26 28 29 30 29 30 30 35 36 43 36 43 43 37 38 39 38 39 39 40 41 42 41 42 42 39 49 49 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="105">121.0318 125.1142 113.8536 118.1441 121.2606 120.3668 105.4899 115.0725 110.3351 111.0013 110.2475 104.7516 110.9963 113.4394 107.2005 113.7701 107.1859 103.5581 115.1821 109.2717 108.3969 109.5508 108.7351 105.2298 115.0462 107.6707 109.7279 109.67 110.0285 104.1063 113.7335 112.523 109.0934 108.468 106.981 105.5846 122.1922 109.0021 105.7461 109.916 104.5237 103.7387 112.3874 110.9082 111.7105 105.8212 110.4872 105.1247 118.1722 118.5528 117.7951 125.3088 107.4905 109.1803 100.1087 108.0599 104.5874 108.6373 117.8204 116.3326 111.102 109.369 114.8013 106.9492 107.1996 107.0594 110.3599 110.0288 113.4239 107.6846 107.8828 107.2486 104.2649 118.642 109.0118 109.2807 106.1548 108.7645 110.099 111.8122 106.9638 106.7756 110.5674 110.6644 109.841 110.408 106.0755 108.5693 111.951 109.9897 122.9623 121.2642 115.77 107.4494 112.871 112.9613 106.1852 107.6193 109.3765 112.2601 113.6475 107.6728 109.6477 106.9793 106.2148</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="148">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="148">6 6 11 11 2 2 2 11 11 11 2 2 2 6 6 6 1 1 1 16 16 16 1 1 1 3 3 3 2 2 2 23 23 23 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 4 4 4 23 23 23 3 3 3 15 15 15 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 7 7 7 8 8 8 4 4 18 18 53 53 2 2 2 31 31 31 32 32 32 15 15 44 44 16 16 21 21 33 33 19 19 19 45 45 45 19 19 19 34 34 34 20 20 20 35 35 35 43 43 43 34 34 34 37 37 37 38 38 38 36 36 40 40 41 41 17 17 17 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="148">2 2 2 2 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 42 42 42 42 20 20 20 20 20 20 34 34 34 34 34 34 45 45 45 45 45 45 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="148">3 16 3 16 5 9 10 5 9 10 12 13 14 12 13 14 4 23 27 4 23 27 19 31 32 19 31 32 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 6 7 8 6 7 8 6 7 8 17 18 53 17 18 53 17 18 53 1 9 10 1 9 10 1 9 10 42 44 42 44 42 44 20 21 33 20 21 33 20 21 33 39 49 39 49 34 45 34 45 34 45 35 36 43 35 36 43 46 47 48 46 47 48 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 49 17 49 17 49 50 51 52 50 51</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="148">-9.5346 164.9923 170.7036 -14.7695 -25.1922 -147.7946 99.5007 154.5948 31.9924 -80.7123 -12.814 111.0301 -132.1415 167.4092 -68.7467 48.0816 53.342 176.0422 -65.7162 -121.2357 1.4645 119.7061 -56.4407 61.7889 178.709 117.9655 -123.8049 -6.8848 -62.2272 67.338 -178.978 172.5039 -57.9308 55.7531 56.8892 -173.5455 -59.8615 65.2247 -176.9428 -56.611 -175.077 -57.2444 63.0873 -56.1027 61.7299 -177.9383 176.7909 -64.5134 55.6113 60.6689 179.3646 -60.5107 -58.8125 59.8832 180.0079 31.2118 155.0006 -90.8221 -98.178 25.6107 139.788 147.9716 -88.2396 25.9376 -76.4871 53.4927 164.4746 51.6601 -178.3601 -67.3783 167.6572 -62.363 48.6189 12.4121 133.936 -112.1232 -111.2292 10.2946 124.2354 134.2639 -104.2123 9.7285 -163.9604 -10.6247 66.4475 -140.2167 -44.3337 109.0021 -75.0655 168.2747 55.37 163.7441 47.0843 -65.8204 50.4544 -66.2055 -179.1101 167.9472 -12.7611 14.4085 -166.2998 177.8719 -47.1138 -62.1032 72.911 46.9969 -177.9889 84.0542 -154.1384 -28.9781 -51.7104 70.097 -164.7427 -51.6228 65.1023 -170.1625 80.0102 -163.2647 -38.5296 175.665 -65.8132 55.4842 -65.0927 53.4291 174.7264 50.3849 168.9067 -69.7959 58.151 177.8517 -63.0176 -61.7296 57.9711 177.1018 -179.8282 -60.1275 59.0032 97.0481 -82.2796 -22.7519 157.9204 -143.5466 37.1257 -160.2495 -35.0907 82.2609 19.0905 144.2494</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.886697" y3="1.139394" z3="-1.008069">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.750866" y3="0.816932" z3="0.299335">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.263916" y3="-0.55576" z3="0.766788">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-1.573192" y3="-1.589488" z3="-0.163381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-1.975486" y3="-1.365766" z3="-1.645007">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.326853" y3="0.103703" z3="-2.023273">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-1.170511" y3="-1.726537" z3="-2.2968">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-2.835667" y3="-2.001484" z3="-1.87169">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.860772" y3="0.355504" z3="-2.98469">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-3.40435" y3="0.194295" z3="-2.212497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-1.615569" y3="2.503146" z3="-1.601545">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="-1.490544" y3="3.290036" z3="-0.854537">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-0.734045" y3="2.506479" z3="-2.259173">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-2.461121" y3="2.793253" z3="-2.237654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.039155" y3="-1.706728" z3="0.056642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-0.971445" y3="1.70308" z3="1.254045">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.955119" y3="-0.662642" z3="-0.482168">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="0.153128" y3="-1.891528" z3="1.118082">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="0.486194" y3="1.925349" z3="0.796129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="1.596483" y3="0.864989" z3="0.812123">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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</property>
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</property>
</atom>
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</property>
</atom>
<atom elementType="H" id="a52" x3="2.501764" y3="-3.202283" z3="-0.803404">
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;11;15;16;17;19;20;23;27;34;36;39;42;45;49;7;8;9;10;12;13;14;18;21;22;24;25;26;28;29;30;31;32;33;35;37;38;40;41;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0C0C0H0C0C0H0H0C0H0H0H0C0H0H0H0H0H0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8867,1.1394,-1.0081;-1.7509,.8169,.2993;-2.2639,-.5558,.7668;-1.5732,-1.5895,-.1634;-1.9755,-1.3658,-1.645;-2.3269,.1037,-2.0233;-1.1705,-1.7265,-2.2968;-2.8357,-2.0015,-1.8717;-1.8608,.3555,-2.9847;-3.4043,.1943,-2.2125;-1.6156,2.5031,-1.6015;-1.4905,3.29,-.8545;-.734,2.5065,-2.2592;-2.4611,2.7933,-2.2377;-.0392,-1.7067,.0566;-.9714,1.7031,1.254;.9551,-.6626,-.4822;.1531,-1.8915,1.1181;.4862,1.9253,.7961;1.5965,.865,.8121;.9196,2.6984,1.4536;-1.942,-2.5832,.1267;-2.0013,-.8852,2.2525;-2.5573,-.2081,2.9083;-2.3544,-1.8995,2.4665;-.9538,-.839,2.5558;-3.8085,-.6442,.6196;-4.1596,-1.6451,.896;-4.2884,.0738,1.2918;-4.1658,-.4322,-.3874;-1.4155,2.7047,1.3126;-.9968,1.32,2.2748;.4702,2.372,-.1987;2.8423,1.5057,.185;3.2798,2.117,.9871;3.9217,.6041,-.3944;4.7055,1.2049,-.865;4.4076,-.0064,.3741;3.2522,-.3029,-1.4685;2.7806,.3248,-2.23;4.0023,-.9427,-1.9431;2.2653,-1.1131,-.7146;2.5269,2.2082,-.5931;.5741,.0667,-1.1946;1.8355,.1689,2.1322;1.9977,.9432,2.8938;.9785,-.4167,2.4643;2.72,-.4719,2.1245;2.7795,-2.3834,-.1201;3.8691,-2.391,-.0443;2.3336,-2.6267,.8461;2.5018,-3.2023,-.8034;.2424,-2.6453,-.4372;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5289276 0.2730224 0.2584191</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="53">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H C H H H C C C H C C H H C H H H C H H H H H H C H C H H C H H C H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.028022 0.086241 -0.066836 -0.094811 -0.265033 -0.304775 0.127405 0.160270 0.140410 0.169278 -0.448640 0.144188 0.134384 0.171120 -0.282225 -0.315556 -0.163551 0.144633 -0.255098 0.009299 0.174920 0.141102 -0.404436 0.155742 0.149729 0.104410 -0.367968 0.138933 0.147191 0.137895 0.172507 0.146383 0.158075 -0.257815 0.193902 -0.280047 0.194571 0.164615 -0.307353 0.179415 0.192754 0.175395 0.169672 0.193330 -0.396655 0.186171 0.172851 0.158430 -0.461105 0.183591 0.190249 0.217053 0.157767</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">7.0464 -0.5810 -0.1462</array>
<scalar dataType="xsd:double" dictRef="x:dipole">7.0719</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.9090 -104.7337 -110.4323</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8061 -0.9339 2.1495</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4493 -4.3753 -10.0740 -1.8061 -0.9339 2.1495</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">91.0818 -7.2712 2.0082 22.7739 -11.7649 -15.5097 8.7998 6.5820 0.0904 8.4328</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3592.5466 -1527.8211 -1321.9819 -4.8062 -42.6393 -35.3487 20.6839 6.9262 6.5374 -842.7864 -820.1045 -473.2668 9.0339 -1.4721 -3.2801</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.872482" y3="1.151325" z3="-0.992182">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.734195" y3="0.814929" z3="0.309757">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-2.259088" y3="-0.553498" z3="0.765022">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-1.588566" y3="-1.583368" z3="-0.177874">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-1.997933" y3="-1.341366" z3="-1.65088">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.329899" y3="0.1329" z3="-2.012508">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-1.203467" y3="-1.707719" z3="-2.311263">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-2.868204" y3="-1.962559" z3="-1.876545">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.866094" y3="0.387959" z3="-2.97352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-3.406436" y3="0.241284" z3="-2.195156">
<property dictRef="g:atomicType">
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</property>
</atom>
<atom elementType="C" id="a11" x3="-1.590785" y3="2.515637" z3="-1.571667">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5343970 0.2752546 0.2606075</array>
</module>
</module>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<bondArray/>
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</property>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5367796 0.2756150 0.2609911</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
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</property>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5368222 0.2755904 0.2609829</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;11;15;16;17;19;20;23;27;34;36;39;42;45;49;7;8;9;10;12;13;14;18;21;22;24;25;26;28;29;30;31;32;33;35;37;38;40;41;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0C0C0H0C0C0H0H0C0H0H0H0C0H0H0H0H0H0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8439,1.1903,-.9403;-1.6866,.8119,.345;-2.2456,-.5468,.7708;-1.6477,-1.5676,-.2206;-2.1043,-1.2701,-1.6617;-2.3554,.2239,-1.9777;-1.3688,-1.6747,-2.3646;-3.0225,-1.8284,-1.8544;-1.8858,.4828,-2.934;-3.4247,.3969,-2.1495;-1.539,2.5595,-1.4826;-1.3798,3.3126,-.7094;-.6707,2.562,-2.1544;-2.3832,2.8999,-2.0916;-.1235,-1.7425,-.0756;-.8751,1.6408,1.3124;.8622,-.7185,-.6076;.1107,-1.9787,.9679;.5582,1.8752,.821;1.6676,.8444,.8342;1.0071,2.6514,1.4653;-2.0468,-2.554,.0489;-1.9454,-.9478,2.2205;-2.4406,-.2751,2.9254;-2.3378,-1.9511,2.4079;-.8858,-.9647,2.4807;-3.7856,-.5472,.6739;-4.1826,-1.5361,.9236;-4.2055,.1683,1.3849;-4.1573,-.2773,-.3133;-1.3144,2.6369,1.4382;-.8693,1.2042,2.3113;.5274,2.3259,-.1711;2.9096,1.4605,.216;3.3824,2.0065,1.0448;3.9313,.545,-.4273;4.7243,1.1352,-.892;4.4124,-.1073,.3076;3.186,-.2861,-1.4849;2.7135,.3779,-2.2131;3.8823,-.9436,-2.0134;2.1878,-1.0957,-.7428;2.6068,2.217,-.513;.4916,.0715,-1.2551;1.8723,.0555,2.0879;1.9512,.7699,2.9171;1.0281,-.5914,2.3237;2.7879,-.5357,2.0735;2.7019,-2.3534,-.1258;3.7872,-2.3468,-.0175;2.2392,-2.5914,.8327;2.4519,-3.183,-.8017;.123,-2.6677,-.6141;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5368086 0.2755938 0.2609820</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=111</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">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 9.87D-02 1.39D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   156 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 1.04D-02 3.95D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 7.37D-05 1.04D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 2.01D-07 5.28D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 3.50D-10 1.48D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">109 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 3.33D-13 8.28D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 3.71D-16 3.01D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.55D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   891 with   162 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="53">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 6 6 1 1 1 1 6 1 1 1 6 6 6 1 6 6 1 1 6 1 1 1 6 1 1 1 1 1 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000630384 -0.000751589 -0.000146294</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001276062 -0.000952043 -0.000548487</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047312 -0.000465937 -0.000428120</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000851948 0.003237018 -0.000624015</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000433381 0.002992333 0.002640287</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001319774 -0.001233508 0.003440190</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752535 0.000487144 0.000837313</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000726790 0.000741303 0.000475615</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421903 -0.000127902 0.001148970</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000959557 -0.000025206 0.000383154</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000122374 -0.002981472 0.000943480</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148392 -0.000803052 -0.000348607</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133236 -0.000174748 0.000894090</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000943063 -0.000484230 0.000917602</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132309 0.003187850 -0.001358922</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001545248 -0.001422969 -0.003245627</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000152564 -0.000297016 0.003360395</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050285 0.000212964 -0.000043910</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131242 -0.003604509 0.000768555</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165288 -0.001772528 -0.001001391</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000041832 -0.000904313 -0.000642180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000241045 0.000795662 -0.000197539</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945858 0.000899782 -0.003954567</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000437988 -0.000489137 -0.000838792</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000305159 0.001063885 -0.000459063</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010128 0.000098204 -0.000565430</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004048299 0.000174144 0.000588774</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000656475 0.001056923 -0.000187310</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000797992 -0.000743027 -0.000733180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000786514 -0.000030147 0.000156829</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000370220 -0.000921095 -0.000222085</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064601 -0.000345922 -0.000478821</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124431 -0.000127580 -0.000155193</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000634632 -0.003187191 -0.000237732</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594904 -0.000601393 -0.000612399</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004275374 -0.001139577 -0.000810811</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908885 -0.000627326 0.000387379</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647041 0.000315414 -0.000416146</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592899 0.001035966 0.003613137</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000225770 -0.000507454 0.000912301</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000674636 0.000465653 0.000657281</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001202678 0.001222217 0.002085616</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112314 -0.000498119 0.000585519</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509573 0.000405216 0.000071552</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164933 0.001293045 -0.003061037</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000315907 -0.000707580 -0.001058082</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000103644 0.000472387 -0.000496595</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633416 0.000658409 -0.000523390</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224604 0.002695276 -0.001328585</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002799 0.000269477 -0.000232572</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109118 0.000394978 -0.000785066</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000195002 0.001177085 0.000645406</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000134536 0.000574238 0.000228504</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.004275374</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001274545</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.580732691</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT18397.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-10-22T15:19:25.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 11 15 16 17 19 20 23 27 34 36 39 42 45 49</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="20">0.028022 0.086241 -0.066836 0.046291 0.022642 0.004913 0.001051 0.020176 0.003334 0.029779 0.077897 0.009299 0.005444 0.056051 0.105759 0.079139 0.064816 0.175395 0.120798 0.129788</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.48068 -10.44845 -10.42025 -10.39990 -10.39591 -10.39557 -10.39255 -10.39027 -10.38826 -10.37805 -10.36608 -10.36360 -10.36093 -10.35417 -10.35096 -10.34466 -10.34390 -10.34250 -10.33646 -10.32255 -1.03758 -0.99462 -0.99193 -0.94632 -0.93098 -0.90960 -0.89260 -0.86959 -0.86123 -0.84535 -0.82417 -0.80351 -0.78883 -0.77635 -0.74600 -0.71202 -0.69951 -0.69243 -0.67679 -0.64967 -0.64430 -0.62494 -0.61037 -0.60746 -0.59529 -0.58958 -0.58242 -0.58135 -0.56946 -0.56418 -0.56061 -0.55045 -0.54520 -0.53587 -0.53234 -0.53108 -0.52292 -0.52015 -0.51514 -0.51322 -0.50086 -0.49961 -0.49648 -0.49083 -0.48624 -0.48177 -0.47743 -0.47456 -0.46148 -0.45635 -0.45406 -0.42965 -0.42423 -0.41731 -0.39950 -0.33553</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="389">-0.22094 -0.13620 -0.08644 -0.05517 -0.03928 -0.02187 -0.01319 -0.00584 -0.00263 0.00228 0.01106 0.02153 0.02331 0.02432 0.02950 0.03304 0.04104 0.04801 0.05038 0.05492 0.06180 0.06265 0.06684 0.06962 0.07550 0.08184 0.08702 0.08733 0.09160 0.09799 0.10081 0.10287 0.10491 0.11337 0.11669 0.11932 0.12890 0.13213 0.13685 0.13848 0.14860 0.15321 0.15519 0.16114 0.16811 0.17067 0.18272 0.19258 0.19835 0.20447 0.21383 0.22515 0.23363 0.23834 0.27298 0.30905 0.33701 0.35933 0.36758 0.37094 0.38010 0.39330 0.39835 0.41095 0.41621 0.42619 0.43210 0.43480 0.43662 0.45146 0.46772 0.47956 0.48855 0.49678 0.50469 0.51109 0.51883 0.53036 0.53871 0.54878 0.55780 0.56146 0.57302 0.57741 0.59265 0.59430 0.59845 0.60709 0.62086 0.62237 0.62878 0.63614 0.64409 0.64606 0.65831 0.66004 0.66777 0.67688 0.68990 0.69716 0.70371 0.70694 0.71507 0.72052 0.72633 0.73021 0.73521 0.74841 0.75424 0.75965 0.76560 0.76810 0.77755 0.78281 0.78382 0.79664 0.79845 0.80271 0.80775 0.81112 0.81569 0.82071 0.82507 0.82778 0.83004 0.83335 0.84149 0.84509 0.84962 0.85145 0.86420 0.86822 0.88198 0.88287 0.88439 0.89359 0.91305 0.91421 0.92676 0.94474 0.95433 0.95696 0.96598 0.97850 0.99052 1.00589 1.01295 1.03105 1.04121 1.07654 1.09293 1.10737 1.11843 1.12422 1.15401 1.16069 1.19156 1.20593 1.21874 1.22424 1.24444 1.27236 1.28312 1.29190 1.33523 1.34588 1.35529 1.37280 1.38757 1.40154 1.42211 1.44072 1.45019 1.45480 1.47151 1.49888 1.50443 1.52087 1.53569 1.55017 1.57212 1.59081 1.59791 1.60353 1.62611 1.64005 1.64705 1.65646 1.65853 1.67124 1.67489 1.68583 1.69384 1.69647 1.70676 1.71897 1.72800 1.73598 1.75136 1.75795 1.76201 1.77648 1.78233 1.78700 1.79275 1.79916 1.81245 1.81776 1.82224 1.83599 1.84293 1.84554 1.85435 1.86648 1.87752 1.88643 1.89665 1.89868 1.90546 1.90967 1.92842 1.94079 1.94848 1.95505 1.96247 1.97190 1.97525 1.98280 1.99057 1.99678 2.00390 2.00733 2.01299 2.01852 2.02159 2.03779 2.04391 2.04787 2.05050 2.05696 2.07448 2.08225 2.08545 2.08848 2.09832 2.10236 2.11186 2.11384 2.12923 2.13613 2.13912 2.14976 2.16213 2.16804 2.17207 2.18587 2.19701 2.20565 2.21050 2.22382 2.23672 2.24647 2.24969 2.26134 2.27259 2.28288 2.30096 2.31595 2.32508 2.32679 2.34473 2.34570 2.35581 2.36561 2.37070 2.38610 2.38934 2.39869 2.40959 2.42852 2.43169 2.44335 2.46342 2.47135 2.47380 2.49035 2.49548 2.50809 2.51803 2.53080 2.54949 2.55198 2.56005 2.57378 2.58524 2.59535 2.60197 2.60378 2.62145 2.62499 2.62840 2.64362 2.64936 2.67184 2.67555 2.67769 2.69583 2.70796 2.71544 2.72082 2.73013 2.73789 2.74258 2.75119 2.75859 2.76724 2.77195 2.77616 2.78628 2.78779 2.79297 2.80257 2.80727 2.81781 2.82084 2.83334 2.84390 2.84833 2.87823 2.89018 2.90616 2.93158 2.94611 2.95716 3.02199 3.07614 3.09423 3.11866 3.13464 3.14725 3.15691 3.18653 3.19954 3.20673 3.22664 3.25154 3.26893 3.27236 3.31344 3.32324 3.32964 3.33065 3.34341 3.34641 3.35575 3.36211 3.37043 3.37490 3.37725 3.38169 3.39796 3.40871 3.41636 3.42745 3.44186 3.44255 3.47706 3.48367 3.49146 4.09408 4.16760 4.22213 4.27459 4.30253 4.33621 4.36750 4.42713 4.47426 4.48978 4.53073 4.54800 4.54940 4.57930 4.61159 4.63832 4.67212 4.73024 4.76661 4.82126</array>
<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="53">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H C H H H C C C H C C H H C H H H C H H H H H H C H C H H C H H C H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.028074 0.089154 -0.067103 -0.097017 -0.267248 -0.305429 0.132641 0.161061 0.141672 0.170503 -0.452236 0.144310 0.136459 0.172367 -0.289408 -0.315833 -0.135313 0.143011 -0.271061 0.040737 0.183785 0.141267 -0.403717 0.155319 0.151410 0.101841 -0.365805 0.139783 0.146052 0.137943 0.175025 0.146103 0.165095 -0.269188 0.198681 -0.274433 0.189673 0.160583 -0.299289 0.170409 0.190953 0.134037 0.173583 0.185013 -0.404070 0.192866 0.174219 0.168035 -0.454200 0.175257 0.178681 0.208377 0.167371</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.778 -6.373 312.137 -5.884 19.145 310.032</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4517 -0.0662 0.2621</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.4573</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.5315 -105.2112 -110.0785</array>
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<bondArray/>
<property dictRef="cml:molmass">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;11;15;16;17;19;20;23;27;34;36;39;42;45;49;7;8;9;10;12;13;14;18;21;22;24;25;26;28;29;30;31;32;33;35;37;38;40;41;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0C0C0H0C0C0H0H0C0H0H0H0C0H0H0H0H0H0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8562,1.1135,-1.0072;-1.7088,.7819,.2921;-2.2427,-.5745,.7557;-1.6075,-1.6135,-.1927;-2.05,-1.3749,-1.649;-2.3306,.1015,-2.0184;-1.2954,-1.7854,-2.3279;-2.9524,-1.9605,-1.8353;-1.8533,.3393,-2.9764;-3.401,.2437,-2.2105;-1.5748,2.4707,-1.591;-1.444,3.2525,-.8414;-.6973,2.471,-2.2507;-2.4178,2.7708,-2.2225;-.0819,-1.7481,-.0212;-.9303,1.6612,1.2421;.8877,-.7196,-.5738;.1426,-1.9439,1.0328;.5041,1.9124,.7626;1.6365,.9087,.8255;.9259,2.7199,1.3865;-1.9878,-2.5995,.1044;-1.9543,-.92,2.222;-2.4748,-.236,2.8971;-2.3263,-1.9253,2.4377;-.8984,-.9036,2.497;-3.7808,-.6141,.6379;-4.1586,-1.603,.9153;-4.227,.1147,1.3187;-4.1442,-.3859,-.3627;-1.3941,2.6504,1.3283;-.929,1.2583,2.2551;.4773,2.329,-.2445;2.8728,1.5327,.2039;3.321,2.1167,1.0201;3.9243,.6203,-.3944;4.7102,1.213,-.8678;4.4095,.0042,.3684;3.2134,-.2627,-1.4335;2.7364,.3656,-2.19;3.932,-.921,-1.9302;2.2233,-1.0701,-.6783;2.5633,2.2572,-.5543;.5085,.0396,-1.2525;1.8411,.1669,2.1076;1.8917,.9102,2.9133;1.0086,-.4912,2.3535;2.77,-.4029,2.1256;2.7571,-2.2943,-.0124;3.8403,-2.2588,.1103;2.2862,-2.511,.9471;2.5358,-3.1516,-.6634;.1933,-2.6847,-.5249;</scalar>
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</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
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<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-02</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">D2-E</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
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<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
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<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
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<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RmPW1PW91/6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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</property>
</atom>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="1.951183" y3="0.769861" z3="2.917096">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;11;15;16;17;19;20;23;27;34;36;39;42;45;49;7;8;9;10;12;13;14;18;21;22;24;25;26;28;29;30;31;32;33;35;37;38;40;41;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0C0C0H0C0C0H0H0C0H0H0H0C0H0H0H0H0H0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8439,1.1903,-.9403;-1.6866,.8119,.345;-2.2456,-.5468,.7708;-1.6477,-1.5676,-.2206;-2.1043,-1.2701,-1.6617;-2.3554,.2239,-1.9777;-1.3688,-1.6747,-2.3646;-3.0225,-1.8284,-1.8544;-1.8858,.4828,-2.934;-3.4247,.3969,-2.1495;-1.539,2.5595,-1.4826;-1.3798,3.3126,-.7094;-.6707,2.562,-2.1544;-2.3832,2.8999,-2.0916;-.1235,-1.7425,-.0756;-.8751,1.6408,1.3124;.8622,-.7185,-.6076;.1107,-1.9787,.9679;.5582,1.8752,.821;1.6676,.8444,.8342;1.0071,2.6514,1.4653;-2.0468,-2.554,.0489;-1.9454,-.9478,2.2205;-2.4406,-.2751,2.9254;-2.3378,-1.9511,2.4079;-.8858,-.9647,2.4807;-3.7856,-.5472,.6739;-4.1826,-1.5361,.9236;-4.2055,.1683,1.3849;-4.1573,-.2773,-.3133;-1.3144,2.6369,1.4382;-.8693,1.2042,2.3113;.5274,2.3259,-.1711;2.9096,1.4605,.216;3.3824,2.0065,1.0448;3.9313,.545,-.4273;4.7243,1.1352,-.892;4.4124,-.1073,.3076;3.186,-.2861,-1.4849;2.7135,.3779,-2.2131;3.8823,-.9436,-2.0134;2.1878,-1.0957,-.7428;2.6068,2.217,-.513;.4916,.0715,-1.2551;1.8723,.0555,2.0879;1.9512,.7699,2.9171;1.0281,-.5914,2.3237;2.7879,-.5357,2.0735;2.7019,-2.3534,-.1258;3.7872,-2.3468,-.0175;2.2392,-2.5914,.8327;2.4519,-3.183,-.8017;.123,-2.6677,-.6141;</scalar>
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<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">D2-E</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 11 11 11 15 15 15 16 16 16 17 17 19 19 19 20 20 23 23 23 27 27 27 34 34 34 36 36 36 39 39 39 42 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 11 3 16 4 23 27 5 15 22 6 7 8 9 10 12 13 14 17 18 53 19 31 32 42 44 20 21 33 34 45 24 25 26 28 29 30 35 36 43 37 38 39 40 41 42 49 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.3491 1.5072 1.504 1.5296 1.5105 1.5435 1.5338 1.543 1.5407 1.5411 1.0977 1.5475 1.0949 1.0918 1.0964 1.0967 1.091 1.0979 1.0952 1.5176 1.0953 1.0985 1.5332 1.0959 1.0901 1.3849 1.0866 1.5145 1.1042 1.0902 1.518 1.4953 1.093 1.0935 1.0912 1.0944 1.0926 1.0888 1.0992 1.5152 1.0934 1.0923 1.0941 1.5377 1.0929 1.0938 1.4841 1.4923 1.0973 1.0894 1.0899 1.0906 1.0906 1.099</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 6 1 1 3 2 2 2 4 4 23 3 3 3 5 5 15 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 12 12 13 4 4 4 17 17 18 2 2 2 19 19 31 15 15 42 16 16 16 20 20 21 19 19 34 3 3 3 24 24 25 3 3 3 28 28 29 20 20 20 35 35 36 34 34 34 37 37 38 36 36 36 40 40 41 17 17 39 20 20 20 46 46 47 42 42 42 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">6 11 11 3 16 16 4 23 27 23 27 27 5 15 22 15 22 22 6 7 8 7 8 8 5 9 10 9 10 10 12 13 14 13 14 14 17 18 53 18 53 53 19 31 32 31 32 32 42 44 44 20 21 33 21 33 33 34 45 45 24 25 26 25 26 26 28 29 30 29 30 30 35 36 43 36 43 43 37 38 39 38 39 39 40 41 42 41 42 42 39 49 49 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="105">121.0318 125.1142 113.8536 118.1441 121.2606 120.3668 105.4899 115.0725 110.3351 111.0013 110.2475 104.7516 110.9963 113.4394 107.2005 113.7701 107.1859 103.5581 115.1821 109.2717 108.3969 109.5508 108.7351 105.2298 115.0462 107.6707 109.7279 109.67 110.0285 104.1063 113.7335 112.523 109.0934 108.468 106.981 105.5846 122.1922 109.0021 105.7461 109.916 104.5237 103.7387 112.3874 110.9082 111.7105 105.8212 110.4872 105.1247 118.1722 118.5528 117.7951 125.3088 107.4905 109.1803 100.1087 108.0599 104.5874 108.6373 117.8204 116.3326 111.102 109.369 114.8013 106.9492 107.1996 107.0594 110.3599 110.0288 113.4239 107.6846 107.8828 107.2486 104.2649 118.642 109.0118 109.2807 106.1548 108.7645 110.099 111.8122 106.9638 106.7756 110.5674 110.6644 109.841 110.408 106.0755 108.5693 111.951 109.9897 122.9623 121.2642 115.77 107.4494 112.871 112.9613 106.1852 107.6193 109.3765 112.2601 113.6475 107.6728 109.6477 106.9793 106.2148</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="149">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="149">6 6 11 11 2 2 2 11 11 11 2 2 2 6 6 6 1 1 1 16 16 16 1 1 1 3 3 3 2 2 2 23 23 23 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 4 4 4 23 23 23 3 3 3 15 15 15 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 7 7 7 8 8 8 4 4 18 18 53 53 2 2 2 31 31 31 32 32 32 15 15 44 44 16 16 21 21 33 33 19 19 19 45 45 45 19 19 19 34 34 34 20 20 20 35 35 35 43 43 43 34 34 34 37 37 37 38 38 38 36 36 40 40 41 41 17 17 17 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="149">2 2 2 2 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 42 42 42 42 20 20 20 20 20 20 34 34 34 34 34 34 45 45 45 45 45 45 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="149">3 16 3 16 5 9 10 5 9 10 12 13 14 12 13 14 4 23 27 4 23 27 19 31 32 19 31 32 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 6 7 8 6 7 8 6 7 8 17 18 53 17 18 53 17 18 53 1 9 10 1 9 10 1 9 10 42 44 42 44 42 44 20 21 33 20 21 33 20 21 33 39 49 39 49 34 45 34 45 34 45 35 36 43 35 36 43 46 47 48 46 47 48 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 49 17 49 17 49 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="149">-9.5346 164.9923 170.7036 -14.7695 -25.1922 -147.7946 99.5007 154.5948 31.9924 -80.7123 -12.814 111.0301 -132.1415 167.4092 -68.7467 48.0816 53.342 176.0422 -65.7162 -121.2357 1.4645 119.7061 -56.4407 61.7889 178.709 117.9655 -123.8049 -6.8848 -62.2272 67.338 -178.978 172.5039 -57.9308 55.7531 56.8892 -173.5455 -59.8615 65.2247 -176.9428 -56.611 -175.077 -57.2444 63.0873 -56.1027 61.7299 -177.9383 176.7909 -64.5134 55.6113 60.6689 179.3646 -60.5107 -58.8125 59.8832 -179.9921 31.2118 155.0006 -90.8221 -98.178 25.6107 139.788 147.9716 -88.2396 25.9376 -76.4871 53.4927 164.4746 51.6601 -178.3601 -67.3783 167.6572 -62.363 48.6189 12.4121 133.936 -112.1232 -111.2292 10.2946 124.2354 134.2639 -104.2123 9.7285 -163.9604 -10.6247 66.4475 -140.2167 -44.3337 109.0021 -75.0655 168.2747 55.37 163.7441 47.0843 -65.8204 50.4544 -66.2055 -179.1101 167.9472 -12.7611 14.4085 -166.2998 177.8719 -47.1138 -62.1032 72.911 46.9969 -177.9889 84.0542 -154.1384 -28.9781 -51.7104 70.097 -164.7427 -51.6228 65.1023 -170.1625 80.0102 -163.2647 -38.5296 175.665 -65.8132 55.4842 -65.0927 53.4291 174.7264 50.3849 168.9067 -69.7959 58.151 177.8517 -63.0176 -61.7296 57.9711 177.1018 -179.8282 -60.1275 59.0032 97.0481 -82.2796 -22.7519 157.9204 -143.5466 37.1257 -160.2495 -35.0907 82.2609 19.0905 144.2494 -98.399</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="149">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="153">-0.00539 0.00077 0.00207 0.00229 0.00295 0.00317 0.00372 0.00419 0.00471 0.00542 0.00724 0.01012 0.01292 0.01395 0.01685 0.01925 0.02056 0.02170 0.02743 0.02875 0.03188 0.03446 0.03611 0.03728 0.03884 0.03956 0.03974 0.04116 0.04180 0.04310 0.04338 0.04369 0.04423 0.04475 0.04557 0.04639 0.04726 0.04842 0.04903 0.04961 0.05173 0.05269 0.05436 0.05557 0.05718 0.05763 0.05834 0.06011 0.06117 0.06387 0.06468 0.06862 0.07142 0.07366 0.07675 0.07854 0.08021 0.08133 0.08332 0.08674 0.09008 0.09200 0.09380 0.09601 0.10291 0.10467 0.11015 0.11144 0.11801 0.12067 0.12132 0.12214 0.12372 0.12817 0.13133 0.13295 0.13444 0.13914 0.14132 0.14311 0.14542 0.14795 0.15205 0.15293 0.15696 0.16478 0.16884 0.17444 0.18184 0.18607 0.19154 0.19734 0.19868 0.20395 0.21592 0.22084 0.22965 0.25192 0.25346 0.25862 0.26624 0.27343 0.27424 0.27783 0.28175 0.29239 0.29850 0.30163 0.30817 0.30913 0.31501 0.31964 0.32314 0.32374 0.32847 0.33026 0.33133 0.33222 0.33471 0.33477 0.33687 0.33780 0.33864 0.33889 0.34007 0.34122 0.34323 0.34373 0.34386 0.34480 0.34528 0.34603 0.34621 0.34745 0.34781 0.34849 0.34983 0.35049 0.35142 0.35353 0.35457 0.35485 0.35591 0.35682 0.35800 0.36049 0.36120 0.36537 0.36678 0.38999 0.43389 0.54740 0.58988</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D83       D85      D100       D87      D142</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.28906   0.26573   0.26326   0.25442  -0.22668</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D138      D117      D103      D119      D140</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 88.03 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">0.00026809 0.00000007</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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<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">0.000021 0.000002 0.001679 0.000268</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">-2.048864e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 11 11 11 15 15 15 16 16 16 17 17 19 19 19 20 20 23 23 23 27 27 27 34 34 34 36 36 36 39 39 39 42 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 11 3 16 4 23 27 5 15 22 6 7 8 9 10 12 13 14 17 18 53 19 31 32 42 44 20 21 33 34 45 24 25 26 28 29 30 35 36 43 37 38 39 40 41 42 49 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.3491 1.5072 1.504 1.5296 1.5105 1.5435 1.5338 1.543 1.5407 1.5411 1.0977 1.5475 1.0949 1.0918 1.0964 1.0967 1.091 1.0979 1.0952 1.5176 1.0953 1.0985 1.5332 1.0959 1.0901 1.3849 1.0866 1.5145 1.1042 1.0902 1.518 1.4953 1.093 1.0935 1.0912 1.0944 1.0926 1.0888 1.0992 1.5152 1.0934 1.0923 1.0941 1.5377 1.0929 1.0938 1.4841 1.4923 1.0973 1.0894 1.0899 1.0906 1.0906 1.099</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 6 1 1 3 2 2 2 4 4 23 3 3 3 5 5 15 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 12 12 13 4 4 4 17 17 18 2 2 2 19 19 31 15 15 42 16 16 16 20 20 21 19 19 34 3 3 3 24 24 25 3 3 3 28 28 29 20 20 20 35 35 36 34 34 34 37 37 38 36 36 36 40 40 41 17 17 39 20 20 20 46 46 47 42 42 42 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">6 11 11 3 16 16 4 23 27 23 27 27 5 15 22 15 22 22 6 7 8 7 8 8 5 9 10 9 10 10 12 13 14 13 14 14 17 18 53 18 53 53 19 31 32 31 32 32 42 44 44 20 21 33 21 33 33 34 45 45 24 25 26 25 26 26 28 29 30 29 30 30 35 36 43 36 43 43 37 38 39 38 39 39 40 41 42 41 42 42 39 49 49 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="105">121.0318 125.1142 113.8536 118.1441 121.2606 120.3668 105.4899 115.0725 110.3351 111.0013 110.2475 104.7516 110.9963 113.4394 107.2005 113.7701 107.1859 103.5581 115.1821 109.2717 108.3969 109.5508 108.7351 105.2298 115.0462 107.6707 109.7279 109.67 110.0285 104.1063 113.7335 112.523 109.0934 108.468 106.981 105.5846 122.1922 109.0021 105.7461 109.916 104.5237 103.7387 112.3874 110.9082 111.7105 105.8212 110.4872 105.1247 118.1722 118.5528 117.7951 125.3088 107.4905 109.1803 100.1087 108.0599 104.5874 108.6373 117.8204 116.3326 111.102 109.369 114.8013 106.9492 107.1996 107.0594 110.3599 110.0288 113.4239 107.6846 107.8828 107.2486 104.2649 118.642 109.0118 109.2807 106.1548 108.7645 110.099 111.8122 106.9638 106.7756 110.5674 110.6644 109.841 110.408 106.0755 108.5693 111.951 109.9897 122.9623 121.2642 115.77 107.4494 112.871 112.9613 106.1852 107.6193 109.3765 112.2601 113.6475 107.6728 109.6477 106.9793 106.2148</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="148">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="148">6 6 11 11 2 2 2 11 11 11 2 2 2 6 6 6 1 1 1 16 16 16 1 1 1 3 3 3 2 2 2 23 23 23 27 27 27 2 2 2 4 4 4 27 27 27 2 2 2 4 4 4 23 23 23 3 3 3 15 15 15 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 7 7 7 8 8 8 4 4 18 18 53 53 2 2 2 31 31 31 32 32 32 15 15 44 44 16 16 21 21 33 33 19 19 19 45 45 45 19 19 19 34 34 34 20 20 20 35 35 35 43 43 43 34 34 34 37 37 37 38 38 38 36 36 40 40 41 41 17 17 17 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="148">2 2 2 2 6 6 6 6 6 6 11 11 11 11 11 11 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 42 42 42 42 20 20 20 20 20 20 34 34 34 34 34 34 45 45 45 45 45 45 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="148">3 16 3 16 5 9 10 5 9 10 12 13 14 12 13 14 4 23 27 4 23 27 19 31 32 19 31 32 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 6 7 8 6 7 8 6 7 8 17 18 53 17 18 53 17 18 53 1 9 10 1 9 10 1 9 10 42 44 42 44 42 44 20 21 33 20 21 33 20 21 33 39 49 39 49 34 45 34 45 34 45 35 36 43 35 36 43 46 47 48 46 47 48 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 49 17 49 17 49 50 51 52 50 51</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="148">-9.5346 164.9923 170.7036 -14.7695 -25.1922 -147.7946 99.5007 154.5948 31.9924 -80.7123 -12.814 111.0301 -132.1415 167.4092 -68.7467 48.0816 53.342 176.0422 -65.7162 -121.2357 1.4645 119.7061 -56.4407 61.7889 178.709 117.9655 -123.8049 -6.8848 -62.2272 67.338 -178.978 172.5039 -57.9308 55.7531 56.8892 -173.5455 -59.8615 65.2247 -176.9428 -56.611 -175.077 -57.2444 63.0873 -56.1027 61.7299 -177.9383 176.7909 -64.5134 55.6113 60.6689 179.3646 -60.5107 -58.8125 59.8832 180.0079 31.2118 155.0006 -90.8221 -98.178 25.6107 139.788 147.9716 -88.2396 25.9376 -76.4871 53.4927 164.4746 51.6601 -178.3601 -67.3783 167.6572 -62.363 48.6189 12.4121 133.936 -112.1232 -111.2292 10.2946 124.2354 134.2639 -104.2123 9.7285 -163.9604 -10.6247 66.4475 -140.2167 -44.3337 109.0021 -75.0655 168.2747 55.37 163.7441 47.0843 -65.8204 50.4544 -66.2055 -179.1101 167.9472 -12.7611 14.4085 -166.2998 177.8719 -47.1138 -62.1032 72.911 46.9969 -177.9889 84.0542 -154.1384 -28.9781 -51.7104 70.097 -164.7427 -51.6228 65.1023 -170.1625 80.0102 -163.2647 -38.5296 175.665 -65.8132 55.4842 -65.0927 53.4291 174.7264 50.3849 168.9067 -69.7959 58.151 177.8517 -63.0176 -61.7296 57.9711 177.1018 -179.8282 -60.1275 59.0032 97.0481 -82.2796 -22.7519 157.9204 -143.5466 37.1257 -160.2495 -35.0907 82.2609 19.0905 144.2494</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">465</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1790.0432326811</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5368086 0.2755938 0.2609820</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.580732691</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=111</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">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 1.81D+02 5.79D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 2.46D+01 1.36D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 1.56D-01 4.40D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 3.47D-04 1.43D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 4.92D-07 4.40D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">107 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 4.46D-10 1.52D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 4.37D-13 5.31D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.96D-14 1.00D-09 XBig12= 4.72D-16 1.98D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   908 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      206.15 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">PT13163.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-10-22T15:47:04.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.48068 -10.44845 -10.42025 -10.39990 -10.39591 -10.39557 -10.39255 -10.39027 -10.38826 -10.37805 -10.36608 -10.36360 -10.36093 -10.35417 -10.35096 -10.34466 -10.34390 -10.34250 -10.33646 -10.32255 -1.03758 -0.99462 -0.99193 -0.94632 -0.93098 -0.90960 -0.89260 -0.86959 -0.86123 -0.84535 -0.82417 -0.80351 -0.78883 -0.77635 -0.74600 -0.71202 -0.69951 -0.69243 -0.67679 -0.64967 -0.64430 -0.62494 -0.61037 -0.60746 -0.59529 -0.58958 -0.58242 -0.58135 -0.56946 -0.56418 -0.56061 -0.55045 -0.54520 -0.53587 -0.53234 -0.53108 -0.52292 -0.52015 -0.51514 -0.51322 -0.50086 -0.49961 -0.49648 -0.49083 -0.48624 -0.48177 -0.47743 -0.47456 -0.46148 -0.45635 -0.45406 -0.42965 -0.42423 -0.41731 -0.39950 -0.33553</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="389">-0.22094 -0.13620 -0.08644 -0.05517 -0.03928 -0.02187 -0.01319 -0.00584 -0.00263 0.00228 0.01106 0.02153 0.02331 0.02432 0.02950 0.03304 0.04104 0.04801 0.05038 0.05492 0.06180 0.06265 0.06684 0.06962 0.07550 0.08184 0.08702 0.08733 0.09160 0.09799 0.10081 0.10287 0.10491 0.11337 0.11669 0.11932 0.12890 0.13213 0.13685 0.13848 0.14860 0.15321 0.15519 0.16114 0.16811 0.17067 0.18272 0.19258 0.19835 0.20447 0.21383 0.22515 0.23363 0.23834 0.27298 0.30905 0.33701 0.35933 0.36758 0.37094 0.38010 0.39330 0.39835 0.41095 0.41621 0.42619 0.43210 0.43480 0.43662 0.45146 0.46772 0.47956 0.48855 0.49678 0.50469 0.51109 0.51883 0.53036 0.53871 0.54878 0.55780 0.56146 0.57302 0.57741 0.59265 0.59430 0.59845 0.60709 0.62086 0.62237 0.62878 0.63614 0.64409 0.64606 0.65831 0.66004 0.66777 0.67688 0.68990 0.69716 0.70371 0.70694 0.71507 0.72052 0.72633 0.73021 0.73521 0.74841 0.75424 0.75965 0.76560 0.76810 0.77755 0.78281 0.78382 0.79664 0.79845 0.80271 0.80775 0.81112 0.81569 0.82071 0.82507 0.82778 0.83004 0.83335 0.84149 0.84509 0.84962 0.85145 0.86420 0.86822 0.88198 0.88287 0.88439 0.89359 0.91305 0.91421 0.92676 0.94474 0.95433 0.95696 0.96598 0.97850 0.99052 1.00589 1.01295 1.03105 1.04121 1.07654 1.09293 1.10737 1.11843 1.12422 1.15401 1.16069 1.19156 1.20593 1.21874 1.22424 1.24444 1.27236 1.28312 1.29190 1.33523 1.34588 1.35529 1.37280 1.38757 1.40154 1.42211 1.44072 1.45019 1.45480 1.47151 1.49888 1.50443 1.52087 1.53569 1.55017 1.57212 1.59081 1.59791 1.60353 1.62611 1.64005 1.64705 1.65646 1.65853 1.67124 1.67489 1.68583 1.69384 1.69647 1.70676 1.71897 1.72800 1.73597 1.75136 1.75795 1.76201 1.77648 1.78233 1.78700 1.79275 1.79916 1.81245 1.81776 1.82224 1.83599 1.84293 1.84554 1.85435 1.86648 1.87752 1.88643 1.89665 1.89868 1.90546 1.90967 1.92842 1.94079 1.94848 1.95505 1.96247 1.97190 1.97525 1.98280 1.99057 1.99678 2.00390 2.00733 2.01299 2.01852 2.02159 2.03779 2.04391 2.04787 2.05050 2.05696 2.07448 2.08225 2.08545 2.08848 2.09832 2.10236 2.11186 2.11384 2.12923 2.13613 2.13912 2.14976 2.16213 2.16804 2.17207 2.18587 2.19701 2.20565 2.21050 2.22382 2.23672 2.24647 2.24969 2.26134 2.27259 2.28288 2.30096 2.31595 2.32508 2.32679 2.34473 2.34570 2.35581 2.36561 2.37070 2.38610 2.38934 2.39869 2.40959 2.42852 2.43169 2.44335 2.46342 2.47135 2.47380 2.49035 2.49548 2.50809 2.51803 2.53080 2.54949 2.55198 2.56005 2.57378 2.58524 2.59535 2.60197 2.60378 2.62145 2.62499 2.62840 2.64362 2.64936 2.67184 2.67555 2.67769 2.69583 2.70796 2.71544 2.72082 2.73013 2.73789 2.74258 2.75119 2.75859 2.76724 2.77195 2.77616 2.78628 2.78779 2.79297 2.80257 2.80727 2.81781 2.82084 2.83334 2.84390 2.84833 2.87823 2.89018 2.90616 2.93158 2.94611 2.95716 3.02199 3.07614 3.09423 3.11866 3.13464 3.14725 3.15691 3.18653 3.19954 3.20673 3.22664 3.25154 3.26893 3.27236 3.31344 3.32324 3.32964 3.33065 3.34341 3.34641 3.35575 3.36211 3.37043 3.37490 3.37725 3.38169 3.39796 3.40871 3.41636 3.42745 3.44186 3.44255 3.47706 3.48367 3.49146 4.09408 4.16760 4.22213 4.27459 4.30253 4.33621 4.36750 4.42713 4.47426 4.48978 4.53073 4.54800 4.54940 4.57930 4.61159 4.63832 4.67212 4.73024 4.76661 4.82126</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="53">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H C H H H C C C H C C H H C H H H C H H H H H H C H C H H C H H C H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.028073 0.089156 -0.067103 -0.097017 -0.267248 -0.305430 0.132641 0.161061 0.141672 0.170503 -0.452236 0.144310 0.136459 0.172367 -0.289408 -0.315833 -0.135312 0.143011 -0.271061 0.040737 0.183785 0.141267 -0.403717 0.155319 0.151410 0.101841 -0.365805 0.139783 0.146052 0.137943 0.175025 0.146103 0.165095 -0.269188 0.198681 -0.274433 0.189673 0.160583 -0.299289 0.170409 0.190953 0.134038 0.173583 0.185013 -0.404070 0.192866 0.174219 0.168035 -0.454200 0.175257 0.178681 0.208377 0.167372</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 11 15 16 17 19 20 23 27 34 36 39 42 45 49</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="20">0.028073 0.089156 -0.067103 0.044249 0.026454 0.006746 0.000899 0.020975 0.005295 0.049700 0.077818 0.040737 0.004852 0.057973 0.103076 0.075823 0.062073 0.134038 0.131051 0.108115</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">224.852 0.124 201.370 -1.450 5.771 192.213</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">292.253 -2.743 311.916 -0.906 21.066 311.462</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">-114.7033 -6.6212 -6.1061 -0.0007 -0.0006 0.0004 6.3340 59.5294 82.7768</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">-114.7018 59.5247 82.7656 109.5858 116.1291 133.4156 160.5604 165.1518 188.9309 201.7451 212.7766 218.9042 227.2801 235.6444 249.7413 265.2053 277.1684 282.9843 301.8720 318.5853 329.4704 351.0522 363.0258 381.4026 390.8858 412.9680 416.1763 421.9634 436.2126 462.2430 479.2014 485.7170 515.8755 536.2338 575.0342 598.5831 623.2015 668.1220 728.2533 758.2282 780.5966 808.4985 823.9920 827.9007 835.8281 851.1517 873.1643 876.7221 924.0547 928.7582 938.3051 955.1699 963.3915 970.4843 979.4933 997.9254 999.8285 1011.6752 1019.6372 1028.7921 1034.1697 1045.7657 1058.1811 1063.1612 1072.3230 1098.8700 1108.4614 1132.8915 1143.9824 1151.4710 1179.5030 1185.8718 1200.3092 1209.5919 1213.4402 1223.6474 1241.0736 1242.0352 1254.1763 1259.0821 1278.0590 1283.9518 1316.5221 1321.0404 1329.5398 1343.2290 1346.0548 1367.7231 1375.6216 1377.0462 1386.5815 1399.2725 1402.7124 1407.5887 1413.8506 1414.1773 1418.2529 1427.4634 1439.9441 1439.9960 1445.6379 1463.2445 1468.9309 1473.7675 1484.8004 1485.9577 1487.2687 1494.5006 1499.3465 1504.7941 1506.0161 1508.7117 1509.4432 1514.6212 1516.5022 1522.5143 1526.4003 1536.3753 1608.0670 1725.0006 3002.9268 3043.4591 3043.6104 3055.2999 3055.5275 3057.8404 3058.6453 3069.8795 3076.2190 3078.3736 3079.9839 3081.0890 3091.5926 3093.5837 3099.0535 3099.3697 3110.3672 3126.6467 3139.5689 3142.8125 3151.0576 3152.4740 3153.0008 3156.2499 3156.4799 3160.3692 3164.0351 3165.9218 3169.3837 3192.3587 3195.0665 3202.3241 3212.0639</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="153">5.1884 2.9715 2.9800 2.5904 2.6997 2.3248 2.7095 1.1833 2.6938 1.8696 1.7378 1.9785 1.6516 1.2389 1.1833 2.4456 1.9689 1.7716 2.9161 2.4699 1.9270 2.1175 1.9297 1.9468 2.5518 2.1157 2.5267 2.3410 2.1344 2.5971 3.1696 2.7790 2.7995 2.5367 3.2063 2.5705 2.5675 2.7906 2.8612 2.6027 2.0008 1.9625 2.0524 2.0744 2.1813 1.7688 1.8381 1.9967 1.9317 1.6902 1.6950 1.7207 1.5862 1.8992 1.7667 1.8104 1.7511 1.6165 1.4849 1.7523 1.6894 1.7834 1.7674 1.8430 1.9094 2.3344 2.1399 2.2740 2.2475 1.3812 1.4985 1.5396 1.5882 2.1906 1.9512 1.5434 1.5486 1.5255 1.5490 1.6345 1.3474 1.2372 1.4436 1.8337 1.4834 1.6603 1.5981 1.5382 1.4729 1.4670 1.5414 1.4505 1.3769 1.4001 1.3583 1.2725 1.4782 1.3606 1.2757 1.2720 1.1004 1.0919 1.0831 1.0946 1.0650 1.0719 1.0686 1.0770 1.0555 1.0623 1.1170 1.0899 1.0979 1.0900 1.0724 1.0777 1.0680 1.0642 5.1719 7.6481 1.0723 1.0460 1.0722 1.0621 1.0599 1.0662 1.0678 1.0485 1.0399 1.0709 1.0713 1.0533 1.0844 1.0599 1.0660 1.0883 1.0932 1.0956 1.0993 1.0845 1.1009 1.1005 1.0939 1.0935 1.0947 1.1047 1.0980 1.0990 1.0905 1.1051 1.0980 1.1037 1.0886</array>
<array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0402 0.0062 0.0120 0.0183 0.0215 0.0244 0.0412 0.0190 0.0567 0.0448 0.0464 0.0559 0.0503 0.0405 0.0435 0.1013 0.0891 0.0836 0.1566 0.1477 0.1232 0.1538 0.1498 0.1669 0.2297 0.2126 0.2578 0.2456 0.2393 0.3269 0.4288 0.3863 0.4390 0.4298 0.6247 0.5427 0.5875 0.7339 0.8941 0.8816 0.7183 0.7558 0.8210 0.8377 0.8979 0.7550 0.8257 0.9042 0.9718 0.8590 0.8792 0.9249 0.8674 1.0539 0.9986 1.0622 1.0314 0.9748 0.9096 1.0928 1.0645 1.1491 1.1660 1.2274 1.2936 1.6608 1.5491 1.7195 1.7329 1.0790 1.2283 1.2757 1.3481 1.8884 1.6927 1.3615 1.4054 1.3866 1.4355 1.5267 1.2967 1.2017 1.4742 1.8855 1.5449 1.7650 1.7060 1.6953 1.6421 1.6390 1.7460 1.6733 1.5962 1.6344 1.5998 1.4994 1.7518 1.6335 1.5584 1.5540 1.3549 1.3774 1.3770 1.4008 1.3834 1.3946 1.3926 1.4173 1.3981 1.4173 1.4927 1.4617 1.4738 1.4732 1.4531 1.4719 1.4661 1.4800 7.8796 13.4085 5.6970 5.7085 5.8520 5.8416 5.8302 5.8738 5.8859 5.8219 5.7978 5.9794 5.9875 5.8914 6.1067 5.9762 6.0322 6.1597 6.2313 6.3105 6.3843 6.3111 6.4404 6.4439 6.4070 6.4181 6.4261 6.5006 6.4762 6.4899 6.4541 6.6356 6.6043 6.6685 6.6172</array>
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