<?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-CAMPUS-003-205</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">GILBERTO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">18-Jul-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">25-Dec-2016</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">43</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">43</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wB97xd/def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(solvent=DiChloroEthane,smd)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.34486" y3="1.71215" z3="-0.76365"/>
<atom elementType="C" id="a2" x3="-1.11661" y3="0.75617" z3="-1.15749"/>
<atom elementType="C" id="a3" x3="0.30182" y3="1.78605" z3="0.44672"/>
<atom elementType="C" id="a4" x3="-0.53281" y3="-1.06025" z3="0.4627"/>
<atom elementType="C" id="a5" x3="-0.92393" y3="-2.35094" z3="1.10027"/>
<atom elementType="C" id="a6" x3="-1.67282" y3="-3.31407" z3="0.40818"/>
<atom elementType="C" id="a7" x3="-0.54603" y3="-2.61638" z3="2.42553"/>
<atom elementType="C" id="a8" x3="-2.04177" y3="-4.5060" z3="1.02849"/>
<atom elementType="H" id="a9" x3="-1.95196" y3="-3.14085" z3="-0.63369"/>
<atom elementType="C" id="a10" x3="-0.92166" y3="-3.80545" z3="3.04697"/>
<atom elementType="H" id="a11" x3="0.03167" y3="-1.87521" z3="2.98374"/>
<atom elementType="C" id="a12" x3="-1.67007" y3="-4.75427" z3="2.34999"/>
<atom elementType="H" id="a13" x3="-2.61723" y3="-5.2492" z3="0.47189"/>
<atom elementType="H" id="a14" x3="-0.62922" y3="-3.99014" z3="4.08313"/>
<atom elementType="H" id="a15" x3="-1.95988" y3="-5.68905" z3="2.8354"/>
<atom elementType="C" id="a16" x3="1.27537" y3="0.68103" z3="0.70965"/>
<atom elementType="C" id="a17" x3="2.67301" y3="1.05261" z3="1.03339"/>
<atom elementType="C" id="a18" x3="3.26062" y3="2.1645" z3="0.40973"/>
<atom elementType="C" id="a19" x3="3.43853" y3="0.30917" z3="1.94441"/>
<atom elementType="C" id="a20" x3="4.58166" y3="2.51347" z3="0.6784"/>
<atom elementType="H" id="a21" x3="2.6826" y3="2.75595" z3="-0.30485"/>
<atom elementType="C" id="a22" x3="4.75874" y3="0.66222" z3="2.21479"/>
<atom elementType="H" id="a23" x3="2.99334" y3="-0.54178" z3="2.46514"/>
<atom elementType="C" id="a24" x3="5.33569" y3="1.76326" z3="1.58146"/>
<atom elementType="H" id="a25" x3="5.0248" y3="3.37755" z3="0.1782"/>
<atom elementType="H" id="a26" x3="5.33769" y3="0.0770" z3="2.93294"/>
<atom elementType="C" id="a27" x3="-1.75532" y3="0.89626" z3="-2.4981"/>
<atom elementType="C" id="a28" x3="-2.18492" y3="-0.22554" z3="-3.2209"/>
<atom elementType="C" id="a29" x3="-1.9076" y3="2.17077" z3="-3.06288"/>
<atom elementType="C" id="a30" x3="-2.75316" y3="-0.07441" z3="-4.48468"/>
<atom elementType="H" id="a31" x3="-2.05701" y3="-1.22832" z3="-2.80748"/>
<atom elementType="C" id="a32" x3="-2.48051" y3="2.32022" z3="-4.32212"/>
<atom elementType="H" id="a33" x3="-1.5777" y3="3.04287" z3="-2.49506"/>
<atom elementType="C" id="a34" x3="-2.90457" y3="1.19758" z3="-5.03617"/>
<atom elementType="H" id="a35" x3="-3.0754" y3="-0.95647" z3="-5.04243"/>
<atom elementType="H" id="a36" x3="-2.60123" y3="3.31865" z3="-4.74847"/>
<atom elementType="H" id="a37" x3="-3.35431" y3="1.31539" z3="-6.02484"/>
<atom elementType="C" id="a38" x3="0.81903" y3="-0.5946" z3="0.74609"/>
<atom elementType="H" id="a39" x3="1.5213" y3="-1.37549" z3="1.05128"/>
<atom elementType="C" id="a40" x3="-1.40771" y3="-0.43915" z3="-0.37944"/>
<atom elementType="H" id="a41" x3="-2.37569" y3="-0.91236" z3="-0.5577"/>
<atom elementType="O" id="a42" x3="0.15369" y3="2.75588" z3="1.23479"/>
<atom elementType="F" id="a43" x3="6.61442" y3="2.10546" z3="1.84654"/>
</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;.1537,2.7559,1.2348;6.6144,2.1055,1.8465;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">/home/gilberto/opt/g16/g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=/home/gilberto/projects/G12/AKS/AKS665.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=44</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=120GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=665.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</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">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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">SMD(DCM)-wB97x-D/def2-SVP</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="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">1.2902 1.3743 1.4916 1.4556 1.496 1.2584 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.0925 1.3953 1.0923 1.3951 1.0924 1.35 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="73">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="73">3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41</array>
<array dataType="xsd:double" dictRef="cc:angle" size="73">126.1693 117.446 124.3954 118.1578 114.9166 122.521 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 12 out of a maximum of 237</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-3.15414160e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="227">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 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 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</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="227">2.43815 2.59628 2.81841 2.75046 2.82753 2.29027 2.81905 2.75435 2.57759 2.65062 2.65203 2.63317 2.06441 2.63287 2.06553 2.63626 2.06430 2.63627 2.06428 2.06441 2.79897 2.56147 2.65327 2.65174 2.62850 2.06452 2.62960 2.06363 2.62501 2.06228 2.62477 2.06245 2.52643 2.64927 2.65006 2.63402 2.06391 2.62951 2.06301 2.63549 2.06400 2.63889 2.06421 2.06458 2.06667 2.06377 2.20337 2.04985 2.17057 2.06276 2.00558 2.13892 2.13574 2.02220 2.08211 2.17727 2.12112 2.09070 2.07135 2.10486 2.09217 2.08590 2.10594 2.09013 2.08691 2.09829 2.08819 2.09667 2.09699 2.08891 2.09728 2.08886 2.09728 2.09703 2.05564 2.07136 2.15217 2.09136 2.12374 2.06803 2.11397 2.09518 2.07394 2.11266 2.09758 2.07273 2.07150 2.11948 2.09220 2.07272 2.11892 2.09149 2.12744 2.07798 2.07775 2.11687 2.08734 2.07876 2.10084 2.09858 2.08352 2.10220 2.07575 2.10519 2.09632 2.08947 2.09739 2.09601 2.09083 2.09634 2.09222 2.09540 2.09556 2.22443 2.00469 2.05352 2.18372 2.03325 2.06249 3.10942 -0.02665 1.06731 -2.15488 2.72700 -0.39195 -0.41977 2.74447 -0.59145 2.64483 2.55571 -0.49119 2.17304 -1.06147 -0.88812 2.16056 -2.42955 0.71794 0.65412 -2.48158 -2.71114 0.39389 0.49194 -2.68622 -3.04238 0.00308 0.03577 3.08122 -3.12789 0.03769 0.00787 -3.10974 3.12190 0.00204 -0.01396 -3.13383 0.00135 -3.13175 3.11904 -0.01405 0.01085 -3.12837 3.13075 -0.00846 -0.00466 3.14156 3.12839 -0.00857 -0.00140 3.13556 3.13780 -0.00841 -0.60585 2.54752 2.63330 -0.49652 0.08320 -3.02094 3.12640 0.02227 -3.11865 0.00810 0.01154 3.13829 3.12144 -0.04270 -0.00852 3.11052 -0.00672 3.13363 -3.13365 0.00670 0.00082 3.13126 -3.11854 0.01191 -0.00134 -3.13730 3.14147 0.00551 0.00426 3.14022 -3.12637 0.00960 -3.11677 0.00115 0.00228 3.12020 3.12219 -0.02877 0.00276 3.13498 -0.00597 3.13128 -3.12409 0.01316 -0.00412 3.13310 -3.13618 0.00104 0.00460 -3.13669 -3.13262 0.00926 0.00042 -3.14146 -3.13678 0.00452</array>
</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000002 0.001250 0.000230</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">-3.575559e-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="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">1.2902 1.3739 1.4914 1.4555 1.4963 1.212 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4811 1.3555 1.404 1.4032 1.391 1.0925 1.3915 1.092 1.3891 1.0913 1.389 1.0914 1.3369 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="73">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="73">3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41</array>
<array dataType="xsd:double" dictRef="cc:angle" size="73">126.2385 117.4476 124.3637 118.188 114.9101 122.5524 122.369 115.8639 119.2974 124.747 121.5317 119.7889 118.6785 120.6004 119.873 119.5125 120.6623 119.7565 119.5696 120.2231 119.6446 120.1305 120.1489 119.6858 120.1652 119.6824 120.1657 120.1514 117.7809 118.6797 123.3096 119.8267 121.6808 118.4892 121.1219 120.045 118.8277 121.0468 120.1828 118.7581 118.6877 121.4367 119.8756 118.7578 121.4043 119.8349 121.8936 119.0592 119.0465 121.288 119.5957 119.1038 120.3695 120.2396 119.3772 120.4474 118.9323 120.6181 120.11 119.7181 120.1714 120.0928 119.7957 120.111 119.8755 120.0576 120.0669 127.4485 114.8615 117.6588 125.1196 116.4948 118.1724</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="107">3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="107">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="107">27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="107">178.1518 -1.534 61.1633 -123.4539 156.2397 -22.4611 -24.0545 157.2447 -33.8886 151.5348 146.4276 -28.1489 124.5015 -60.8218 -50.8906 123.786 -139.2216 41.1176 37.4611 -142.1997 -155.3301 22.5734 28.191 -153.9054 -174.3159 0.1777 2.0509 176.5445 -179.2133 2.1614 0.4511 -178.1742 178.8708 0.1155 -0.7996 -179.5549 0.0771 -179.436 178.7073 -0.8058 0.6208 -179.2428 179.3784 -0.4852 -0.267 179.9979 179.2437 -0.4914 -0.0798 179.6553 179.7831 -0.4818 -34.7153 145.958 150.8739 -28.4528 4.761 -173.0915 179.1244 1.2719 -178.6861 0.4634 0.662 179.8114 178.8457 -2.447 -0.4896 178.2177 -0.3852 179.5434 -179.5448 0.3838 0.0475 179.4084 -178.6778 0.6831 -0.0774 -179.7546 179.9929 0.3156 0.2442 179.9215 -179.1269 0.5503 -178.5772 0.066 0.1298 178.7731 178.8882 -1.6495 0.1589 179.6212 -0.3415 179.4092 -178.9964 0.7543 -0.2363 179.5129 -179.6894 0.0597 0.2639 -179.7197 -179.4856 0.5307 0.0241 -179.9922 -179.7242</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.344863" y3="1.712146" z3="-0.763648">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.116612" y3="0.756171" z3="-1.157493">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.301823" y3="1.786053" z3="0.446715">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1973025 0.1282796 0.0833684</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.341329" y3="1.709489" z3="-0.778045">
<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
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</property>
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</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C24H16FNO"/>
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<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3437,1.7104,-.7691;-1.1168,.7551,-1.1616;.3059,1.7903,.441;-.5299,-1.0593,.4608;-.9214,-2.3492,1.1001;-1.6669,-3.3144,.4073;-.5478,-2.612,2.4272;-2.0365,-4.5058,1.0283;-1.9428,-3.1432,-.6358;-.924,-3.8005,3.0493;.0268,-1.8691,2.9863;-1.6688,-4.7514,2.3514;-2.6091,-5.2506,.471;-.635,-3.9831,4.0868;-1.959,-5.6858,2.8374;1.2793,.6817,.704;2.6748,1.0521,1.0328;3.2634,2.1709,.4224;3.4416,.3031,1.9381;4.5816,2.5277,.6904;2.6893,2.7709,-.2879;4.7607,.6478,2.2208;3.0009,-.5543,2.4516;5.3099,1.7559,1.5877;5.0489,3.3908,.2144;5.3612,.0771,2.9306;-1.7594,.8957,-2.5003;-2.1934,-.2259,-3.2208;-1.9104,2.1699,-3.0662;-2.7645,-.075,-4.4833;-2.0667,-1.2284,-2.8063;-2.4863,2.3191,-4.3242;-1.577,3.0418,-2.5002;-2.9146,1.1966,-5.0359;-3.0901,-.957,-5.0393;-2.606,3.3173,-4.7514;-3.3666,1.3143,-6.0236;.8217,-.5936,.7446;1.5217,-1.3744,1.0555;-1.4055,-.4402,-.3824;-2.3732,-.9146,-.5591;.1927,2.7395,1.1827;6.575,2.0938,1.8549;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3467,1.7135,-.7656;-1.1203,.758,-1.157;.3073,1.7912,.4404;-.5331,-1.0571,.4631;-.9231,-2.3482,1.1007;-1.669,-3.3127,.4073;-.5473,-2.6127,2.4267;-2.037,-4.5052,1.0271;-1.9464,-3.1401,-.6351;-.9221,-3.8023,3.0476;.0277,-1.8703,2.9861;-1.6674,-4.7526,2.3493;-2.6101,-5.2495,.4695;-.6314,-3.9863,4.0844;-1.9564,-5.6879,2.8343;1.2778,.6831,.7057;2.6743,1.0529,1.0329;3.264,2.1687,.4178;3.4408,.3057,1.9402;4.5823,2.5237,.6842;2.6908,2.7669,-.2944;4.7597,.6504,2.2201;2.9999,-.5492,2.4573;5.3107,1.7551,1.5834;5.0488,3.3852,.2035;5.3586,.0796,2.9319;-1.7589,.8968,-2.4977;-2.1901,-.2257,-3.2186;-1.9099,2.1706,-3.0644;-2.7587,-.0758,-4.4823;-2.0633,-1.2279,-2.8036;-2.4831,2.3188,-4.3236;-1.5789,3.0431,-2.4978;-2.9087,1.1955,-5.0357;-3.0823,-.9583,-5.0386;-2.6029,3.3167,-4.7514;-3.3587,1.3123,-6.0244;.8191,-.5919,.7449;1.5197,-1.3735,1.052;-1.4094,-.4372,-.3784;-2.377,-.9117,-.5554;.1742,2.7301,1.1946;6.5768,2.0923,1.8487;</scalar>
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</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1972747 0.1281628 0.0833726</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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<bondArray/>
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<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3441,1.7114,-.7676;-1.1167,.7555,-1.1599;.3077,1.7886,.4392;-.5319,-1.0587,.4617;-.9228,-2.3489,1.1005;-1.6691,-3.3138,.4081;-.5472,-2.6122,2.4268;-2.0377,-4.5055,1.0291;-1.9463,-3.1422,-.6346;-.9225,-3.801,3.049;.0283,-1.8695,2.9853;-1.6683,-4.7516,2.3516;-2.611,-5.2501,.4723;-.632,-3.984,4.086;-1.9578,-5.6862,2.8376;1.2786,.6815,.705;2.6747,1.0523,1.0328;3.2634,2.1692,.4187;3.4415,.3049,1.9396;4.5811,2.5251,.686;2.6897,2.7675,-.293;4.76,.6507,2.22;3.0014,-.551,2.4556;5.3102,1.7565,1.5846;5.0465,3.3876,.206;5.3589,.0795,2.9314;-1.7576,.8959,-2.4993;-2.1902,-.2257,-3.2207;-1.9089,2.1703,-3.0645;-2.7603,-.0743,-4.4836;-2.0632,-1.2285,-2.807;-2.4836,2.32,-4.3228;-1.5767,3.0422,-2.4976;-2.9106,1.1976,-5.0355;-3.0848,-.9562,-5.0404;-2.6036,3.3184,-4.7495;-3.3618,1.3156,-6.0235;.8202,-.5935,.7439;1.5208,-1.3749,1.0515;-1.4076,-.4387,-.3804;-2.3758,-.912,-.557;.1732,2.7278,1.1937;6.576,2.0948,1.8507;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1972725 0.1281645 0.0833567</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3439,1.7116,-.7668;-1.1169,.756,-1.1591;.3071,1.7879,.4406;-.5323,-1.0587,.4618;-.9233,-2.3488,1.1007;-1.6707,-3.3131,.4087;-.5468,-2.6125,2.4267;-2.0395,-4.5047,1.0299;-1.9488,-3.1411,-.6336;-.9222,-3.8011,3.0489;.0296,-1.8701,2.9848;-1.6691,-4.7513,2.352;-2.6137,-5.2489,.4734;-.631,-3.9845,4.0857;-1.9587,-5.6858,2.8381;1.2784,.6811,.7053;2.6745,1.0521,1.0326;3.2617,2.1709,.4203;3.4427,.3033,1.937;4.5794,2.5272,.6874;2.687,2.7702,-.2896;4.7611,.6496,2.217;3.0037,-.5542,2.4513;5.3099,1.7573,1.5837;5.0437,3.3912,.2089;5.3611,.0772,2.9265;-1.757,.896,-2.499;-2.1893,-.2259,-3.2202;-1.908,2.1702,-3.0647;-2.7587,-.075,-4.4834;-2.0625,-1.2284,-2.8059;-2.4821,2.3194,-4.3234;-1.5762,3.0423,-2.498;-2.9087,1.1967,-5.0359;-3.083,-.9571,-5.04;-2.6019,3.3176,-4.7506;-3.3594,1.3143,-6.0242;.8201,-.5939,.7436;1.5207,-1.3755,1.0505;-1.408,-.4383,-.3799;-2.3764,-.9113,-.5564;.1716,2.7261,1.1959;6.5757,2.0961,1.8495;</scalar>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1972624 0.1281883 0.0833699</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.343502" y3="1.711489" z3="-0.765732">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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4.948647 5.992047 4.513865 5.337496 5.770482 6.422767 7.112857 5.263537 7.650631 6.457455 7.952742 7.643108 8.523663 9.003265 1.093638 0.000000 2.429744 1.455548 2.925472 1.363972 2.465276 2.992368 3.653571 4.349815 2.767438 4.827534 3.929701 5.112244 5.032046 5.755542 6.180353 3.105713 4.569324 5.407807 5.426636 6.765459 5.201951 6.781152 5.244113 7.334844 7.524520 7.551222 2.528505 2.953650 3.776691 4.335620 2.634279 4.930664 4.077980 5.158119 4.979373 5.885256 6.224185 2.500158 3.391195 0.000000 3.324746 2.174748 3.932221 2.111841 2.631634 2.682642 3.891863 3.942304 2.270591 4.844767 4.388315 4.869182 4.464138 5.835345 5.873482 4.181244 5.646920 6.498377 6.446847 7.857528 6.264526 7.815278 6.175596 8.412940 8.609984 8.543458 2.724878 2.757844 4.000873 4.034203 2.294711 4.964014 4.476486 4.979908 4.540355 5.960431 5.985369 3.465388 4.240779 1.092103 0.000000 2.269027 3.327823 1.211920 3.914410 5.186836 6.356966 5.519663 7.556760 6.495890 6.866553 4.928854 7.780386 8.471870 7.344243 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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1971084 0.1282630 0.0834006</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.343423" y3="1.711011" z3="-0.764436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.11659" y3="0.755842" z3="-1.157543">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.304289" y3="1.785791" z3="0.444969">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</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>
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</property>
</atom>
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</property>
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</property>
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</property>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
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<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3436,1.7109,-.7642;-1.1167,.7557,-1.1574;.3043,1.7858,.445;-.5341,-1.0588,.4647;-.9261,-2.3487,1.1033;-1.6736,-3.3127,.411;-.5503,-2.6126,2.4295;-2.0431,-4.5041,1.0318;-1.951,-3.1405,-.6315;-.9266,-3.8012,3.0515;.0261,-1.8706,2.9879;-1.6735,-4.751,2.3542;-2.6174,-5.2481,.475;-.6359,-3.9848,4.0883;-1.9637,-5.6854,2.84;1.2774,.6801,.7082;2.674,1.0521,1.0321;3.2552,2.1777,.4268;3.4492,.2976,1.9259;4.5731,2.5358,.6907;2.6757,2.7815,-.2755;4.7678,.6454,2.2026;3.0159,-.5662,2.4346;5.3102,1.7605,1.5767;5.0323,3.4054,.2174;5.373,.0684,2.904;-1.7547,.8954,-2.4983;-2.1853,-.2266,-3.2202;-1.9049,2.1696,-3.0644;-2.7523,-.076,-4.4845;-2.059,-1.229,-2.8055;-2.4766,2.3185,-4.3242;-1.5743,3.0419,-2.4972;-2.9015,1.1957,-5.0375;-3.0753,-.9582,-5.0417;-2.5957,3.3166,-4.7517;-3.3502,1.313,-6.0266;.8185,-.5948,.7469;1.5184,-1.3771,1.0536;-1.4089,-.4383,-.3781;-2.3772,-.911,-.5555;.1645,2.7212,1.2028;6.576,2.1009,1.8396;</scalar>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<atom elementType="C" id="a40" x3="-1.408862" y3="-0.438295" z3="-0.378091">
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<atom elementType="O" id="a42" x3="0.164511" y3="2.72123" z3="1.202845">
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<atom elementType="F" id="a43" x3="6.576032" y3="2.100862" z3="1.839556">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3436,1.7109,-.7642;-1.1167,.7557,-1.1574;.3043,1.7858,.445;-.5341,-1.0588,.4647;-.9261,-2.3487,1.1033;-1.6736,-3.3127,.411;-.5503,-2.6126,2.4295;-2.0431,-4.5041,1.0318;-1.951,-3.1405,-.6315;-.9266,-3.8012,3.0515;.0261,-1.8706,2.9879;-1.6735,-4.751,2.3542;-2.6174,-5.2481,.475;-.6359,-3.9848,4.0883;-1.9637,-5.6854,2.84;1.2774,.6801,.7082;2.674,1.0521,1.0321;3.2552,2.1777,.4268;3.4492,.2976,1.9259;4.5731,2.5358,.6907;2.6757,2.7815,-.2755;4.7678,.6454,2.2026;3.0159,-.5662,2.4346;5.3102,1.7605,1.5767;5.0323,3.4054,.2174;5.373,.0684,2.904;-1.7547,.8954,-2.4983;-2.1853,-.2266,-3.2202;-1.9049,2.1696,-3.0644;-2.7523,-.076,-4.4845;-2.059,-1.229,-2.8055;-2.4766,2.3185,-4.3242;-1.5743,3.0419,-2.4972;-2.9015,1.1957,-5.0375;-3.0753,-.9582,-5.0417;-2.5957,3.3166,-4.7517;-3.3502,1.313,-6.0266;.8185,-.5948,.7469;1.5184,-1.3771,1.0536;-1.4089,-.4383,-.3781;-2.3772,-.911,-.5555;.1645,2.7212,1.2028;6.576,2.1009,1.8396;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<list>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008170373 0.044464086 0.033122839</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000110368 -0.000065416 0.000308063</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000029207 0.000028400 0.000053407</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000009082 0.000006855 0.000018146</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006499 -0.000012535 0.000014874</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006127 0.000001031 0.000009553</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699445 -0.000067197 -0.000392863</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000057630 0.000081973 -0.000141737</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045812 0.000474920 -0.000113223</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000023235 0.000063052 -0.000021233</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008011112 -0.050421129 -0.041501959</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013399007 -0.003632638 -0.002814281</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.050421129</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007865504</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.80243744</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT31812S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-07-18T19:32:12.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="43">N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H O F</array>
<array dataType="xsd:double" dictRef="x:charge" size="43">-0.153412 0.042216 0.187891 0.042538 0.016902 -0.057397 -0.053227 -0.036060 0.043551 -0.035497 0.046837 -0.029444 0.048405 0.049388 0.050884 -0.058950 0.044238 -0.039741 -0.044434 -0.102574 0.059604 -0.104891 0.052236 0.306774 0.059526 0.058359 0.025056 -0.047011 -0.039672 -0.036836 0.046441 -0.035243 0.038214 -0.021876 0.048483 0.050571 0.052513 -0.015929 0.063208 -0.066949 0.063956 -0.292970 -0.225680</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="87">-10.37803 -10.34295 -10.33437 -10.32452 -10.32299 -10.32060 -10.31792 -10.31723 -10.31713 -10.31672 -10.31189 -10.31124 -10.31077 -10.30986 -10.30959 -10.30903 -10.30821 -10.30744 -10.30701 -10.30693 -10.30678 -10.30616 -1.31923 -1.14410 -1.03982 -0.97403 -0.96744 -0.95878 -0.92910 -0.90071 -0.86729 -0.85572 -0.84560 -0.84451 -0.83836 -0.82742 -0.76987 -0.76526 -0.72342 -0.71532 -0.70168 -0.69780 -0.69220 -0.67748 -0.65045 -0.64297 -0.62862 -0.62784 -0.60415 -0.59369 -0.58071 -0.56793 -0.56327 -0.55370 -0.54697 -0.54571 -0.54124 -0.53444 -0.53190 -0.52296 -0.51768 -0.51313 -0.51004 -0.50837 -0.49642 -0.49302 -0.47936 -0.47392 -0.47032 -0.46824 -0.46255 -0.44019 -0.43578 -0.43287 -0.42934 -0.42823 -0.42691 -0.40271 -0.37975 -0.36390 -0.34760 -0.34209 -0.33970 -0.33888 -0.33202 -0.32715 -0.30094</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="366">-0.02127 0.00423 0.04028 0.04771 0.05308 0.05371 0.06405 0.08214 0.13129 0.14158 0.14763 0.15955 0.16432 0.17331 0.17625 0.19802 0.19932 0.20366 0.21414 0.21642 0.22499 0.23234 0.23401 0.23888 0.24037 0.24228 0.24539 0.24949 0.27404 0.28562 0.29798 0.30755 0.31374 0.32303 0.33842 0.34068 0.34848 0.36078 0.36363 0.36498 0.36686 0.37484 0.37784 0.38060 0.38580 0.38898 0.39329 0.40127 0.41137 0.42263 0.42510 0.43669 0.44300 0.45047 0.46637 0.47026 0.47666 0.47875 0.48392 0.48816 0.49103 0.49868 0.50230 0.51389 0.52027 0.52727 0.53106 0.53601 0.53794 0.54444 0.55145 0.55428 0.55581 0.56210 0.56430 0.56795 0.57540 0.57905 0.58113 0.59004 0.59575 0.60443 0.60970 0.61633 0.62270 0.63242 0.63771 0.64076 0.64905 0.66017 0.66724 0.67163 0.67944 0.68349 0.68734 0.69850 0.70462 0.70867 0.71155 0.72013 0.72532 0.72804 0.73305 0.73923 0.74208 0.74319 0.74439 0.74975 0.75440 0.75964 0.76448 0.76599 0.76719 0.77597 0.78020 0.78645 0.78887 0.79653 0.80045 0.80527 0.80995 0.81793 0.82232 0.82513 0.83185 0.83714 0.84033 0.84518 0.84701 0.85240 0.86379 0.87009 0.87351 0.87844 0.88740 0.89410 0.90010 0.90507 0.91087 0.92822 0.93136 0.94206 0.95721 0.96504 0.98329 0.98885 1.00356 1.01928 1.02718 1.03472 1.05637 1.07295 1.08327 1.08673 1.09881 1.13109 1.14784 1.16130 1.16184 1.17183 1.17862 1.19731 1.22415 1.23931 1.24122 1.25123 1.26118 1.27671 1.28095 1.28590 1.29383 1.31375 1.31813 1.32416 1.33378 1.34145 1.34483 1.35165 1.35570 1.36130 1.37000 1.37068 1.37719 1.38295 1.38634 1.39079 1.39452 1.40082 1.40326 1.41501 1.45022 1.50337 1.52806 1.55116 1.56448 1.56989 1.58117 1.59039 1.61177 1.62408 1.64994 1.65803 1.68014 1.70616 1.72184 1.73583 1.75105 1.75180 1.75804 1.76010 1.76762 1.77440 1.78232 1.79375 1.79686 1.79826 1.80551 1.80903 1.81738 1.82228 1.82705 1.82870 1.83359 1.83395 1.84027 1.84239 1.84850 1.85089 1.85537 1.85828 1.86047 1.87693 1.88106 1.88505 1.89696 1.90339 1.91973 1.92455 1.93117 1.93565 1.94327 1.95793 1.96821 1.98352 1.98410 1.99160 1.99839 2.01707 2.02693 2.03245 2.03994 2.05014 2.05910 2.06324 2.06540 2.07005 2.07246 2.07784 2.08777 2.09013 2.11046 2.11904 2.13784 2.15511 2.16872 2.17793 2.19047 2.19239 2.19592 2.20912 2.21381 2.22367 2.23294 2.23852 2.24077 2.24262 2.24381 2.25605 2.27282 2.28657 2.29592 2.32362 2.34738 2.34903 2.35770 2.37170 2.37673 2.38238 2.38596 2.38706 2.38902 2.39685 2.41229 2.41989 2.42468 2.42744 2.42987 2.43548 2.44160 2.45824 2.47758 2.49450 2.50425 2.54618 2.58602 2.60281 2.62080 2.62889 2.64917 2.65364 2.67182 2.67720 2.69593 2.69931 2.70399 2.71247 2.71632 2.72601 2.72995 2.73136 2.74404 2.76533 2.77804 2.80424 2.81285 2.81738 2.81913 2.82088 2.82646 2.83558 2.85344 2.88195 2.90707 2.92840 2.93888 2.95013 2.95356 2.95933 2.96621 2.96688 2.97399 3.03231 3.08901 3.10895 3.14396 3.15244 3.16185 3.18469 3.19446 3.20513 3.22744 3.24189 3.25123 3.28241 3.35266 3.36941 3.40621 3.40714 3.48221 3.58899 3.61216 3.66268 3.71476 3.72586 3.74043 3.98063</array>
</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="43">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="43">N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H O F</array>
<array dataType="xsd:double" dictRef="x:charge" size="43">-0.159198 0.039628 0.170572 0.042140 0.016786 -0.057577 -0.053295 -0.036162 0.043290 -0.035659 0.046331 -0.029817 0.048188 0.049158 0.050632 -0.066433 0.052901 -0.048057 -0.051997 -0.095777 0.059056 -0.097776 0.051356 0.295936 0.058536 0.057405 0.026195 -0.047739 -0.040447 -0.036940 0.045970 -0.035317 0.037136 -0.022554 0.048123 0.050166 0.052097 -0.020098 0.061063 -0.068860 0.062574 -0.242188 -0.219351</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9809 -6.6045 -2.1061</array>
<scalar dataType="xsd:double" dictRef="x:dipole">7.2097</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.5118 -147.6848 -137.1106</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2820 10.2381 -15.7666</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7428 -0.9158 9.6585 3.2820 10.2381 -15.7666</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-186.1851 -67.5102 -13.3372 -74.0101 -33.7974 -29.3523 -85.1729 -32.5035 -11.0139 -17.8317</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7479.6179 -4381.2227 -4362.9587 -1286.4642 -1651.3427 -858.1259 580.7690 -1207.9656 634.3613 -1805.8535 -1789.3720 -1434.5997 162.8910 -552.7534 -460.6030</array>
</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1152.8024374</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.62E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.497E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.5000225,-0.6808404,7.1808629,2.4400842,7.6117793,-11.7221138</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H16F1N1O1)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-0.7793511 -2.5984197 -0.8286173</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.34359707" y3="1.71092573" z3="-0.76424947">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000009390 -0.000004461 0.000004305</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000020155 0.000006312 0.000008324</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">0.000015308 -0.000010092 0.000002307</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">0.000008141 0.000002592 -0.000000104</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000005605 -0.000005845 0.000002885</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">0.000001480 0.000004376 -0.000002113</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">-0.000000955 0.000004016 0.000002990</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">-0.000002165 -0.000000027 0.000005151</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">-0.000001873 0.000002775 0.000001339</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">-0.000002102 0.000001654 0.000002204</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">-0.000000199 0.000003589 -0.000001133</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">-0.000002635 0.000003074 0.000000640</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.12" size="3">-0.000002797 0.000001702 0.000002805</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.13" size="3">-0.000002046 0.000002431 0.000002037</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">-0.000002726 0.000002542 0.000002774</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.15" size="3">-0.000010342 -0.000003971 -0.000004580</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.16" size="3">0.000006473 0.000002511 0.000002796</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.17" size="3">0.000004545 0.000004764 -0.000005610</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.18" size="3">0.000006438 -0.000002562 0.000003324</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">-0.000006778 -0.000009084 0.000000082</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">0.000000942 -0.000002905 -0.000001052</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.21" size="3">-0.000008763 0.000001257 -0.000006352</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.22" size="3">-0.000001934 -0.000000791 -0.000001867</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.23" size="3">-0.000006776 -0.000004940 -0.000002915</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.24" size="3">0.000005295 -0.000001273 -0.000002063</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.25" size="3">0.000003881 -0.000001205 0.000000494</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.26" size="3">-0.000003642 -0.000004091 -0.000007477</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.27" size="3">0.000000582 0.000002293 0.000003072</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.28" size="3">-0.000000340 0.000000364 -0.000002310</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.29" size="3">0.000000084 -0.000000000 -0.000000004</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.30" size="3">-0.000001094 -0.000000787 0.000000787</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.31" size="3">0.000001242 -0.000000500 -0.000001098</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.32" size="3">0.000002367 -0.000000662 -0.000000612</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.33" size="3">0.000000326 -0.000000652 -0.000001079</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.34" size="3">-0.000000712 -0.000000813 0.000000876</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.35" size="3">0.000001716 -0.000000660 -0.000001432</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.36" size="3">0.000000208 -0.000000975 -0.000000360</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.37" size="3">-0.000006073 0.000006971 -0.000003353</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.38" size="3">0.000000409 -0.000000957 0.000002241</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.39" size="3">-0.000012476 0.000002254 -0.000003032</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.40" size="3">0.000000354 -0.000001117 0.000001554</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.41" size="3">0.000000608 0.000002999 -0.000004843</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.42" size="3">0.000010867 -0.000000106 0.000000402</array>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.11667778" y3="0.75572424" z3="-1.15744704"/>
<atom elementType="C" id="a3" x3="0.30428444" y3="1.78584244" z3="0.44498877"/>
<atom elementType="C" id="a4" x3="-0.53409176" y3="-1.0587931" z3="0.46467123"/>
<atom elementType="C" id="a5" x3="-0.92610359" y3="-2.3486822" z3="1.10334177"/>
<atom elementType="C" id="a6" x3="-1.67360602" y3="-3.31268056" z3="0.41097078"/>
<atom elementType="C" id="a7" x3="-0.55029542" y3="-2.61261671" z3="2.4294743"/>
<atom elementType="C" id="a8" x3="-2.04314419" y3="-4.5041314" z3="1.03183843"/>
<atom elementType="H" id="a9" x3="-1.95103671" y3="-3.14051447" z3="-0.63153217"/>
<atom elementType="C" id="a10" x3="-0.92656709" y3="-3.80118552" z3="3.05147279"/>
<atom elementType="H" id="a11" x3="0.02613198" y3="-1.87058906" z3="2.98789826"/>
<atom elementType="C" id="a12" x3="-1.67348159" y3="-4.75096456" z3="2.35417998"/>
<atom elementType="H" id="a13" x3="-2.61741614" y3="-5.24807767" z3="0.47501424"/>
<atom elementType="H" id="a14" x3="-0.63585717" y3="-3.98476896" z3="4.08832008"/>
<atom elementType="H" id="a15" x3="-1.96373386" y3="-5.68537231" z3="2.84003721"/>
<atom elementType="C" id="a16" x3="1.27736281" y3="0.68008674" z3="0.70818922"/>
<atom elementType="C" id="a17" x3="2.67396357" y3="1.05205626" z3="1.03212931"/>
<atom elementType="C" id="a18" x3="3.25519708" y3="2.17768527" z3="0.42675959"/>
<atom elementType="C" id="a19" x3="3.44917377" y3="0.2975659" z3="1.92593056"/>
<atom elementType="C" id="a20" x3="4.5730823" y3="2.53584968" z3="0.69065137"/>
<atom elementType="H" id="a21" x3="2.67573325" y3="2.78150432" z3="-0.27550904"/>
<atom elementType="C" id="a22" x3="4.76780674" y3="0.64543221" z3="2.20261595"/>
<atom elementType="H" id="a23" x3="3.01588102" y3="-0.56618509" z3="2.43456545"/>
<atom elementType="C" id="a24" x3="5.31016545" y3="1.76048564" z3="1.57671878"/>
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</atomArray>
<bondArray/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
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<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3436,1.7109,-.7642;-1.1167,.7557,-1.1574;.3043,1.7858,.445;-.5341,-1.0588,.4647;-.9261,-2.3487,1.1033;-1.6736,-3.3127,.411;-.5503,-2.6126,2.4295;-2.0431,-4.5041,1.0318;-1.951,-3.1405,-.6315;-.9266,-3.8012,3.0515;.0261,-1.8706,2.9879;-1.6735,-4.751,2.3542;-2.6174,-5.2481,.475;-.6359,-3.9848,4.0883;-1.9637,-5.6854,2.84;1.2774,.6801,.7082;2.674,1.0521,1.0321;3.2552,2.1777,.4268;3.4492,.2976,1.9259;4.5731,2.5358,.6907;2.6757,2.7815,-.2755;4.7678,.6454,2.2026;3.0159,-.5662,2.4346;5.3102,1.7605,1.5767;5.0323,3.4054,.2174;5.373,.0684,2.904;-1.7547,.8954,-2.4983;-2.1853,-.2266,-3.2202;-1.9049,2.1696,-3.0644;-2.7523,-.076,-4.4845;-2.059,-1.229,-2.8055;-2.4766,2.3185,-4.3242;-1.5743,3.0419,-2.4972;-2.9015,1.1957,-5.0375;-3.0753,-.9582,-5.0417;-2.5957,3.3166,-4.7517;-3.3502,1.313,-6.0266;.8185,-.5948,.7469;1.5184,-1.3771,1.0536;-1.4089,-.4383,-.3781;-2.3772,-.911,-.5555;.1645,2.7212,1.2028;6.576,2.1009,1.8396;</scalar>
</formula>
</molecule>
</module>
</module>
<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-CAMPUS-003-205</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">GILBERTO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<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">RwB97XD/def2SVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.343597" y3="1.710926" z3="-0.764249">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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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>
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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>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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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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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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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>
<atom elementType="H" id="a33" x3="-1.57431" y3="3.041866" z3="-2.497219">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-2.901506" y3="1.195653" z3="-5.037464">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-3.075264" y3="-0.958159" z3="-5.041673">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="1.51837" y3="-1.377142" z3="1.053643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-1.408862" y3="-0.438295" z3="-0.378091">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-2.377231" y3="-0.911023" z3="-0.555505">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="0.164511" y3="2.72123" z3="1.202845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a43" x3="6.576032" y3="2.100862" z3="1.839556">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H16FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41/rA:43nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3436,1.7109,-.7642;-1.1167,.7557,-1.1574;.3043,1.7858,.445;-.5341,-1.0588,.4647;-.9261,-2.3487,1.1033;-1.6736,-3.3127,.411;-.5503,-2.6126,2.4295;-2.0431,-4.5041,1.0318;-1.951,-3.1405,-.6315;-.9266,-3.8012,3.0515;.0261,-1.8706,2.9879;-1.6735,-4.751,2.3542;-2.6174,-5.2481,.475;-.6359,-3.9848,4.0883;-1.9637,-5.6854,2.84;1.2774,.6801,.7082;2.674,1.0521,1.0321;3.2552,2.1777,.4268;3.4492,.2976,1.9259;4.5731,2.5358,.6907;2.6757,2.7815,-.2755;4.7678,.6454,2.2026;3.0159,-.5662,2.4346;5.3102,1.7605,1.5767;5.0323,3.4054,.2174;5.373,.0684,2.904;-1.7547,.8954,-2.4983;-2.1853,-.2266,-3.2202;-1.9049,2.1696,-3.0644;-2.7523,-.076,-4.4845;-2.059,-1.229,-2.8055;-2.4766,2.3185,-4.3242;-1.5743,3.0419,-2.4972;-2.9015,1.1957,-5.0375;-3.0753,-.9582,-5.0417;-2.5957,3.3166,-4.7517;-3.3502,1.313,-6.0266;.8185,-.5948,.7469;1.5184,-1.3771,1.0536;-1.4089,-.4383,-.3781;-2.3772,-.911,-.5555;.1645,2.7212,1.2028;6.576,2.1009,1.8396;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">SMD(DCM)-wB97x-D/def2-SVP</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>
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<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">1.2902 1.3739 1.4914 1.4555 1.4963 1.212 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4811 1.3555 1.404 1.4032 1.391 1.0925 1.3915 1.092 1.3891 1.0913 1.389 1.0914 1.3369 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="73">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="73">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="73">3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41</array>
<array dataType="xsd:double" dictRef="cc:angle" size="73">126.2385 117.4476 124.3637 118.188 114.9101 122.5524 122.369 115.8639 119.2974 124.747 121.5317 119.7889 118.6785 120.6004 119.873 119.5125 120.6623 119.7565 119.5696 120.2231 119.6446 120.1305 120.1489 119.6858 120.1652 119.6824 120.1657 120.1514 117.7809 118.6797 123.3096 119.8267 121.6808 118.4892 121.1219 120.045 118.8277 121.0468 120.1828 118.7581 118.6877 121.4367 119.8756 118.7578 121.4043 119.8349 121.8936 119.0592 119.0465 121.288 119.5957 119.1038 120.3695 120.2396 119.3772 120.4474 118.9323 120.6181 120.11 119.7181 120.1714 120.0928 119.7957 120.111 119.8755 120.0576 120.0669 127.4485 114.8615 117.6588 125.1196 116.4948 118.1724</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="108">27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="108">178.1518 -1.534 61.1633 -123.4539 156.2397 -22.4611 -24.0545 157.2447 -33.8886 151.5348 146.4276 -28.1489 124.5015 -60.8218 -50.8906 123.786 -139.2216 41.1176 37.4611 -142.1997 -155.3301 22.5734 28.191 -153.9054 -174.3159 0.1777 2.0509 176.5445 -179.2133 2.1614 0.4511 -178.1742 178.8708 0.1155 -0.7996 -179.5549 0.0771 -179.436 178.7073 -0.8058 0.6208 -179.2428 179.3784 -0.4852 -0.267 179.9979 179.2437 -0.4914 -0.0798 179.6553 179.7831 -0.4818 -34.7153 145.958 150.8739 -28.4528 4.761 -173.0915 179.1244 1.2719 -178.6861 0.4634 0.662 179.8114 178.8457 -2.447 -0.4896 178.2177 -0.3852 179.5434 -179.5448 0.3838 0.0475 179.4084 -178.6778 0.6831 -0.0774 -179.7546 179.9929 0.3156 0.2442 179.9215 -179.1269 0.5503 -178.5772 0.066 0.1298 178.7731 178.8882 -1.6495 0.1589 179.6212 -0.3415 179.4092 -178.9964 0.7543 -0.2363 179.5129 -179.6894 0.0597 0.2639 -179.7197 -179.4856 0.5307 0.0241 -179.9922 -179.7242 0.2595</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="123">0.00236 0.00457 0.00531 0.01008 0.01158 0.01392 0.01517 0.01668 0.01683 0.01707 0.01817 0.01835 0.01839 0.01881 0.01913 0.01924 0.02077 0.02222 0.02283 0.02299 0.02341 0.02342 0.02478 0.02513 0.02567 0.02635 0.02667 0.02671 0.02803 0.02838 0.02847 0.02986 0.02994 0.03011 0.03038 0.03047 0.03079 0.03546 0.03602 0.06637 0.10456 0.10538 0.10748 0.10784 0.10954 0.11040 0.11474 0.11746 0.11806 0.11853 0.12126 0.12191 0.12423 0.12566 0.12611 0.12765 0.13161 0.16862 0.17194 0.17534 0.18579 0.18709 0.18883 0.18921 0.19196 0.19248 0.19254 0.19779 0.19908 0.19941 0.20176 0.21043 0.21815 0.22304 0.24725 0.26048 0.27194 0.29845 0.30091 0.30185 0.31929 0.32644 0.33393 0.34402 0.35752 0.36130 0.36273 0.36371 0.36402 0.36448 0.36460 0.36492 0.36527 0.36607 0.36626 0.36763 0.36795 0.36812 0.36889 0.36976 0.37106 0.38043 0.40132 0.40559 0.43210 0.43332 0.43403 0.44122 0.44568 0.46457 0.48960 0.48988 0.49094 0.49171 0.49351 0.50063 0.52612 0.52741 0.53834 0.55002 0.55386 0.66470 0.89312</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 72.07 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">0.00029940 0.00000007</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="227">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 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 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</array>
<array dataType="xsd:double" dictRef="g:lastval" size="227">2.43816 2.59631 2.81840 2.75048 2.82756 2.29026 2.81904 2.75437 2.57758 2.65063 2.65203 2.63316 2.06441 2.63287 2.06552 2.63626 2.06430 2.63627 2.06428 2.06441 2.79896 2.56147 2.65326 2.65174 2.62851 2.06453 2.62961 2.06363 2.62502 2.06227 2.62478 2.06244 2.52641 2.64928 2.65006 2.63402 2.06391 2.62951 2.06301 2.63548 2.06400 2.63888 2.06421 2.06458 2.06667 2.06377 2.20328 2.04985 2.17056 2.06277 2.00556 2.13894 2.13574 2.02221 2.08213 2.17725 2.12113 2.09071 2.07133 2.10487 2.09218 2.08589 2.10595 2.09015 2.08688 2.09829 2.08819 2.09667 2.09699 2.08891 2.09728 2.08885 2.09729 2.09704 2.05566 2.07135 2.15216 2.09137 2.12373 2.06803 2.11398 2.09518 2.07393 2.11266 2.09759 2.07272 2.07149 2.11947 2.09222 2.07271 2.11890 2.09151 2.12744 2.07797 2.07775 2.11687 2.08734 2.07875 2.10084 2.09858 2.08352 2.10220 2.07576 2.10518 2.09631 2.08947 2.09739 2.09602 2.09083 2.09633 2.09222 2.09540 2.09556 2.22440 2.00471 2.05353 2.18375 2.03322 2.06250 3.10934 -0.02677 1.06750 -2.15468 2.72690 -0.39202 -0.41983 2.74444 -0.59147 2.64478 2.55564 -0.49129 2.17296 -1.06154 -0.88821 2.16047 -2.42988 0.71764 0.65382 -2.48185 -2.71102 0.39398 0.49203 -2.68616 -3.04239 0.00310 0.03579 3.08128 -3.12786 0.03772 0.00787 -3.10973 3.12188 0.00202 -0.01396 -3.13382 0.00135 -3.13175 3.11903 -0.01406 0.01083 -3.12838 3.13074 -0.00847 -0.00466 3.14156 3.12839 -0.00858 -0.00139 3.13558 3.13781 -0.00841 -0.60590 2.54745 2.63325 -0.49659 0.08309 -3.02102 3.12631 0.02220 -3.11866 0.00809 0.01155 3.13830 3.12145 -0.04271 -0.00855 3.11048 -0.00672 3.13362 -3.13365 0.00670 0.00083 3.13127 -3.11852 0.01192 -0.00135 -3.13731 3.14147 0.00551 0.00426 3.14022 -3.12635 0.00961 -3.11676 0.00115 0.00227 3.12018 3.12219 -0.02879 0.00277 3.13498 -0.00596 3.13128 -3.12408 0.01316 -0.00412 3.13309 -3.13617 0.00104 0.00461 -3.13670 -3.13262 0.00926 0.00042 -3.14146 -3.13678 0.00453</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
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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">-5.225540e-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>
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<array dataType="xsd:integer" dictRef="g:atom3" size="107">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="107">27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="107">178.1518 -1.534 61.1633 -123.4539 156.2397 -22.4611 -24.0545 157.2447 -33.8886 151.5348 146.4276 -28.1489 124.5015 -60.8218 -50.8906 123.786 -139.2216 41.1176 37.4611 -142.1997 -155.3301 22.5734 28.191 -153.9054 -174.3159 0.1777 2.0509 176.5445 -179.2133 2.1614 0.4511 -178.1742 178.8708 0.1155 -0.7996 -179.5549 0.0771 -179.436 178.7073 -0.8058 0.6208 -179.2428 179.3784 -0.4852 -0.267 179.9979 179.2437 -0.4914 -0.0798 179.6553 179.7831 -0.4818 -34.7153 145.958 150.8739 -28.4528 4.761 -173.0915 179.1244 1.2719 -178.6861 0.4634 0.662 179.8114 178.8457 -2.447 -0.4896 178.2177 -0.3852 179.5434 -179.5448 0.3838 0.0475 179.4084 -178.6778 0.6831 -0.0774 -179.7546 179.9929 0.3156 0.2442 179.9215 -179.1269 0.5503 -178.5772 0.066 0.1298 178.7731 178.8882 -1.6495 0.1589 179.6212 -0.3415 179.4092 -178.9964 0.7543 -0.2363 179.5129 -179.6894 0.0597 0.2639 -179.7197 -179.4856 0.5307 0.0241 -179.9922 -179.7242</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.290220 0.000000 1.373907 2.376568 0.000000 3.036096 2.502628 2.965673 0.000000 4.506398 3.845104 4.363666 1.491773 0.000000 5.327916 4.395682 5.468834 2.526140 1.402651 0.000000 5.379183 4.953031 4.900503 2.505011 1.403396 2.413767 0.000000 6.688896 5.772122 6.739331 3.803850 2.428756 1.393410 2.785644 0.000000 5.112529 4.019131 5.523981 2.746445 2.165011 1.092438 3.407420 2.152844 0.000000 6.729262 6.206172 6.286783 3.790290 2.430017 2.787285 1.393255 2.412426 3.879504 0.000000 5.200246 5.038593 4.462426 2.709158 2.164920 3.407241 1.093028 3.878610 4.315343 2.153806 0.000000 7.297206 6.554783 7.091292 4.301230 2.809650 2.417586 2.416557 1.395050 3.403684 1.395055 3.403946 0.000000 7.425211 6.400217 7.616644 4.678723 3.414942 2.154215 3.877958 1.092382 2.471908 3.404498 4.970952 2.160879 0.000000 7.488243 7.086716 6.888954 4.658597 3.416302 3.879629 2.154505 3.404743 4.971868 1.092368 2.473644 2.161241 4.310279 0.000000 8.385759 7.627916 8.166959 5.393651 3.902088 3.407962 3.407080 2.161300 4.304446 2.161152 4.305113 1.092438 2.492360 2.492693 0.000000 2.420375 3.036075 1.496279 2.522771 3.766278 4.973806 4.140659 6.164952 5.178263 5.516347 3.642609 6.396334 7.096958 6.070138 7.454432 0.000000 3.573060 4.387598 2.549226 3.881921 4.952835 6.191779 5.077228 7.288506 6.460344 6.371462 4.402034 7.370424 8.246258 6.757575 8.376736 1.481146 0.000000 3.819383 4.862610 2.976871 4.983467 6.199116 7.378175 6.437362 8.548989 7.517187 7.753913 5.777094 8.718544 9.467411 8.156174 9.741089 2.496764 1.404046 0.000000 4.860017 5.528483 3.781334 4.454368 5.179028 6.447624 4.971768 7.349915 6.893713 6.100305 4.188781 7.205044 8.346426 6.300936 8.119773 2.519123 1.403242 2.412465 0.000000 5.193358 6.241609 4.341140 6.249460 7.366818 8.561813 7.468548 9.667068 8.748337 8.716515 6.735637 9.740870 10.599023 9.010864 10.720929 3.782318 2.434112 1.390950 2.792669 0.000000 3.240580 4.389075 2.670998 5.059519 6.418198 7.518450 6.842568 8.778237 7.523567 8.208360 6.269943 9.086750 9.646497 8.705865 10.144914 2.709070 2.168159 1.092500 3.408005 2.143302 0.000000 6.005332 6.777119 4.930803 5.833949 6.526388 7.769713 6.240878 8.618456 8.216364 7.274535 5.424989 8.404419 9.605185 7.361673 9.262777 3.797066 2.433015 2.790959 1.391531 2.428504 3.883385 0.000000 5.167567 5.632765 4.104047 4.089676 4.526444 5.799091 4.111633 6.562682 6.379530 5.136993 3.308511 6.285616 7.582480 5.268473 7.153115 2.748820 2.168511 3.408428 1.092025 3.884422 4.320559 2.142676 0.000000 6.119446 7.056169 5.132280 6.583337 7.483341 8.710284 7.361808 9.675406 9.034447 8.485512 6.564841 9.579914 10.638621 8.641254 10.485532 4.264399 2.783525 2.391518 2.392775 1.389099 3.378381 1.388972 3.378319 0.000000 5.721426 6.835233 5.002855 7.139642 8.330458 9.494144 8.501462 10.643562 9.609168 9.771112 7.782878 10.773078 11.552776 10.085949 11.767092 4.665566 3.429814 2.170043 3.883807 1.091307 2.487050 3.410062 4.975460 2.151924 0.000000 6.988088 7.686587 5.889669 6.489576 6.983076 8.203750 6.519086 8.911353 8.742915 7.394595 5.688213 8.554619 9.900082 7.344197 9.324038 4.687213 3.428739 3.882119 2.170307 3.409844 4.974475 1.091399 2.485776 2.151452 4.297620 0.000000 2.379702 1.491433 3.700663 3.753384 4.917571 5.116500 6.167633 6.457577 4.451093 7.317360 6.396896 7.445456 6.879506 8.273538 8.476343 4.418259 5.665782 5.941275 6.856460 7.273283 5.303433 8.043855 7.016226 8.201572 7.728981 8.981768 0.000000 3.630032 2.522216 4.866313 4.122744 4.978112 4.792815 6.347032 6.033020 3.904741 7.327735 6.792140 7.197601 6.249537 8.362938 8.159272 5.314492 6.582482 6.977048 7.648792 8.282560 6.430308 8.860716 7.690471 9.118119 8.780701 9.732410 1.401938 0.000000 2.817574 2.501371 4.164559 4.975549 6.224403 6.495179 7.408606 7.831814 5.841106 8.603001 7.528779 8.792562 8.249694 9.520949 9.826844 5.155367 6.244699 6.230135 7.554722 7.496560 5.397617 8.636508 7.870014 8.588605 7.773097 9.643871 1.402350 2.417544 0.000000 4.778642 3.799545 6.091743 5.511905 6.302750 5.967070 7.686808 7.109288 4.987899 8.602445 8.171763 8.353894 7.167014 9.656708 9.259411 6.616211 7.819873 8.080212 8.927034 9.341596 7.439398 10.089126 9.021432 10.252548 9.737934 10.983245 2.425731 1.393862 2.788825 0.000000 3.969002 2.746550 5.024012 3.612294 4.220952 3.851755 5.621021 5.044988 2.896839 6.496379 6.190586 6.259014 5.217898 7.559411 7.193084 5.207927 6.506321 7.091856 7.420074 8.389428 6.701001 8.671838 7.324797 9.079994 8.994573 9.461338 2.168065 1.092172 3.411990 2.151575 0.000000 4.194328 3.784212 5.546404 6.173587 7.324299 7.401170 8.581335 8.684693 6.611599 9.708471 8.790880 9.758266 8.961356 10.671964 10.754163 6.488606 7.538096 7.446161 8.846673 8.654154 6.569103 9.893455 9.174435 9.786031 8.842547 10.905343 2.424964 2.789485 1.391475 2.415625 3.881494 0.000000 2.507835 2.689026 3.709892 5.164325 6.514769 6.989112 7.569286 8.343628 6.468735 8.833737 7.535260 9.180093 8.868224 9.675930 10.237316 4.897416 5.870560 5.711444 7.234005 6.943270 4.802775 8.249472 7.642668 8.101537 7.151784 9.288686 2.153988 3.402723 1.091700 3.880467 4.309375 2.162262 0.000000 5.006872 4.293447 6.378300 6.400053 7.360301 7.177622 8.705532 8.370231 6.254437 9.710802 9.076307 9.565914 8.484680 10.735450 10.501569 7.123292 8.242964 8.290182 9.467131 9.511935 7.503115 10.561244 9.692821 10.559262 9.769393 11.524098 2.802293 2.416249 2.415533 1.394638 3.401537 1.396438 3.409222 0.000000 5.734315 4.675539 7.003881 6.065271 6.656850 6.102437 8.057961 7.108216 5.047366 8.843003 8.655934 8.429057 7.003347 9.923097 9.257613 7.395277 8.601492 8.933757 9.627701 10.176681 8.353165 10.796527 9.651416 11.023138 10.603314 11.643046 3.413017 2.155277 3.881020 1.092224 2.471119 3.407295 4.972656 2.160814 0.000000 4.852868 4.654532 6.144851 7.113753 8.316565 8.452902 9.534643 9.742655 7.686767 10.692957 9.679007 10.790299 10.033622 11.631765 11.792811 7.194640 8.145606 7.896024 9.499824 9.034427 6.936219 10.474721 9.910054 10.245677 9.104179 11.517880 3.412855 3.881800 2.154054 3.406713 4.973825 1.092333 2.490296 2.161879 4.311369 0.000000 6.073795 5.385950 7.447221 7.462803 8.373847 8.102546 9.734289 9.239596 7.134363 10.697741 10.138901 10.479592 9.265897 11.736572 11.380606 8.195931 9.283609 9.275009 10.512213 10.459270 8.458384 11.578820 10.754116 11.533166 10.659836 12.545924 3.894818 3.406441 3.405524 2.159852 4.301741 2.161570 4.312724 1.092527 2.490808 2.491808 0.000000 2.991694 3.032365 2.454149 1.457551 2.499377 3.702764 2.962491 4.853173 4.006395 4.317107 2.697708 5.105611 5.790742 4.977182 6.167356 1.355474 2.497230 3.704931 3.017758 4.888852 3.986711 4.387972 2.770840 5.139158 5.834175 5.082951 4.401481 4.989567 5.439171 6.355129 4.615429 6.712768 5.429078 7.106536 6.985769 7.562459 8.179176 0.000000 4.038293 4.047408 3.442228 2.158896 2.630933 3.787881 2.774651 4.739506 4.241000 3.980581 2.492310 4.823069 5.694179 4.544192 5.820404 2.099908 2.690142 4.005789 2.700655 4.977403 4.516688 3.996222 2.192519 4.949347 5.993287 4.513486 5.337935 5.771157 6.423114 7.113588 5.264304 7.651094 6.457624 7.953374 7.643945 8.524060 9.003937 1.093634 0.000000 2.429620 1.455489 2.925597 1.363998 2.465214 2.992458 3.653387 4.349856 2.767703 4.827375 3.929448 5.112187 5.032137 5.755332 6.180296 3.105895 4.569391 5.407826 5.426833 6.765456 5.202071 6.781279 5.244592 7.334933 7.524405 7.551322 2.528559 2.953813 3.776712 4.335787 2.634484 4.930733 4.077940 5.158249 4.979573 5.885304 6.224327 2.500237 3.391162 0.000000 3.324735 2.174713 3.932506 2.111814 2.631427 2.682745 3.891428 3.942296 2.271135 4.844353 4.387782 4.868950 4.464269 5.834844 5.873252 4.181461 5.647020 6.498401 6.447108 7.857525 6.264632 7.815456 6.176171 8.413050 8.609847 8.543622 2.724931 2.757848 4.001013 4.034270 2.294575 4.964184 4.476636 4.980051 4.540394 5.960628 5.985528 3.465388 4.240558 1.092102 0.000000 2.268998 3.328008 1.211954 3.914272 5.186845 6.357187 5.519556 7.557039 6.496194 6.866570 4.928526 7.780584 8.472233 7.344180 8.825010 2.376845 3.018714 3.232660 4.145601 4.442095 2.914687 5.147699 4.522670 5.247911 5.013407 6.087677 4.551378 5.811536 4.774530 6.976998 6.051110 6.138919 4.100827 7.118238 7.939021 6.590166 8.161002 3.410484 4.318779 3.867488 4.769226 0.000000 7.403588 8.364760 6.432641 7.901113 8.753427 9.970147 8.564428 10.888918 10.309665 9.622468 7.745470 10.736239 11.848560 9.700680 11.599741 5.601293 4.120445 3.609687 3.610620 2.349682 4.488775 2.349418 4.487967 1.336921 2.591621 2.590597 9.469447 10.381628 9.796899 11.478263 10.355154 10.953989 9.280150 11.744639 12.241586 11.359763 12.689705 6.450549 6.188224 8.667399 9.745188 6.472855 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1970573 0.1282745 0.0834046</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">-1152.80243744</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=1111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  10.1250, EpsInf=   2.0874)</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   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  0 Test12= 3.37D-14 1.00D-09 XBig12= 1.56D+02 4.76D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   129 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  1 Test12= 3.37D-14 1.00D-09 XBig12= 1.41D+01 6.06D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  2 Test12= 3.37D-14 1.00D-09 XBig12= 3.94D-01 1.09D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  3 Test12= 3.37D-14 1.00D-09 XBig12= 5.59D-03 8.85D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  4 Test12= 3.37D-14 1.00D-09 XBig12= 5.01D-05 4.27D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  5 Test12= 3.37D-14 1.00D-09 XBig12= 3.41D-07 4.47D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">122 vectors produced by pass  6 Test12= 3.37D-14 1.00D-09 XBig12= 2.12D-09 2.72D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">59 vectors produced by pass  7 Test12= 3.37D-14 1.00D-09 XBig12= 1.07D-11 1.71D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.37D-14 1.00D-09 XBig12= 5.29D-14 1.48D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   958 with   132 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      373.71 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">PT23999.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-07-18T19:41:20.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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="43">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="43">N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H O F</array>
<array dataType="xsd:double" dictRef="x:charge" size="43">-0.159198 0.039628 0.170573 0.042140 0.016786 -0.057577 -0.053295 -0.036162 0.043290 -0.035659 0.046331 -0.029817 0.048188 0.049158 0.050632 -0.066433 0.052902 -0.048057 -0.051997 -0.095778 0.059056 -0.097776 0.051356 0.295936 0.058536 0.057405 0.026194 -0.047739 -0.040447 -0.036940 0.045970 -0.035317 0.037136 -0.022554 0.048123 0.050166 0.052098 -0.020099 0.061063 -0.068860 0.062574 -0.242188 -0.219351</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 43</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C C C C C C C C C C C C C C C C C C C O F</array>
<array dataType="xsd:double" dictRef="x:charge" size="27">-0.159198 0.039628 0.170573 0.042140 0.016786 -0.014287 -0.006964 0.012026 0.013499 0.020815 -0.066433 0.052902 0.010999 -0.000641 -0.037241 -0.040371 0.295936 0.026194 -0.001769 -0.003311 0.011184 0.014849 0.029544 0.040964 -0.006286 -0.242188 -0.219351</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">348.606 76.809 404.320 118.412 -62.668 368.205</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.455 50.046 333.652 74.008 -33.197 296.199</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">-8.4346 -6.6177 -0.5692 -0.0006 0.0002 0.0008 21.2736 35.1029 38.5545</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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