<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-1-36</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">IRC2a</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">20-Apr-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">465</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(maxstep=5,notrust)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">mpw1pw91/6-31g(d,p)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.47288" y3="-1.46704" z3="-0.48654"/>
<atom elementType="C" id="a2" x3="-2.94454" y3="-1.13875" z3="-0.83868"/>
<atom elementType="C" id="a3" x3="-3.37204" y3="-0.10375" z3="0.4600"/>
<atom elementType="C" id="a4" x3="-2.35492" y3="0.98063" z3="0.5882"/>
<atom elementType="C" id="a5" x3="-1.09649" y3="0.93658" z3="0.13308"/>
<atom elementType="C" id="a6" x3="-0.51722" y3="-0.28147" z3="-0.53806"/>
<atom elementType="H" id="a7" x3="-1.44536" y3="-1.95717" z3="0.48634"/>
<atom elementType="H" id="a8" x3="-0.35546" y3="-0.01625" z3="-1.59434"/>
<atom elementType="C" id="a9" x3="-4.42784" y3="0.09357" z3="-0.45024"/>
<atom elementType="C" id="a10" x3="-4.56132" y3="1.20218" z3="-1.41291"/>
<atom elementType="C" id="a11" x3="-3.65286" y3="-0.93722" z3="1.69627"/>
<atom elementType="H" id="a12" x3="-4.04516" y3="-0.27236" z3="2.46967"/>
<atom elementType="H" id="a13" x3="-4.39163" y3="-1.72124" z3="1.51392"/>
<atom elementType="H" id="a14" x3="-2.73883" y3="-1.38192" z3="2.0875"/>
<atom elementType="H" id="a15" x3="-2.9543" y3="-0.69355" z3="-1.8352"/>
<atom elementType="H" id="a16" x3="-3.54318" y3="-2.04768" z3="-0.81594"/>
<atom elementType="H" id="a17" x3="-1.19122" y3="-2.21863" z3="-1.22948"/>
<atom elementType="C" id="a18" x3="-0.20236" y3="2.14082" z3="0.20342"/>
<atom elementType="H" id="a19" x3="-0.64741" y3="2.90861" z3="0.84233"/>
<atom elementType="H" id="a20" x3="-5.31262" y3="1.87835" z3="-0.9790"/>
<atom elementType="H" id="a21" x3="-2.72364" y3="1.88193" z3="1.07343"/>
<atom elementType="H" id="a22" x3="-5.26686" y3="-0.59963" z3="-0.3856"/>
<atom elementType="H" id="a23" x3="-4.9659" y3="0.87165" z3="-2.37149"/>
<atom elementType="C" id="a24" x3="0.90668" y3="-0.63286" z3="0.03296"/>
<atom elementType="C" id="a25" x3="1.78926" y3="0.63948" z3="-0.16631"/>
<atom elementType="H" id="a26" x3="1.65465" y3="0.90258" z3="-1.22881"/>
<atom elementType="C" id="a27" x3="1.22375" y3="1.80742" z3="0.64423"/>
<atom elementType="H" id="a28" x3="1.23729" y3="1.57797" z3="1.7136"/>
<atom elementType="H" id="a29" x3="-0.15333" y3="2.56607" z3="-0.8091"/>
<atom elementType="H" id="a30" x3="1.83938" y3="2.69972" z3="0.51393"/>
<atom elementType="C" id="a31" x3="1.48994" y3="-1.79255" z3="-0.79473"/>
<atom elementType="H" id="a32" x3="0.93105" y3="-2.71438" z3="-0.59718"/>
<atom elementType="H" id="a33" x3="1.36053" y3="-1.56639" z3="-1.86284"/>
<atom elementType="C" id="a34" x3="2.9730" y3="-2.02446" z3="-0.52988"/>
<atom elementType="H" id="a35" x3="3.32642" y3="-2.85487" z3="-1.14832"/>
<atom elementType="H" id="a36" x3="3.1286" y3="-2.33631" z3="0.5087"/>
<atom elementType="C" id="a37" x3="3.77318" y3="-0.76803" z3="-0.84253"/>
<atom elementType="H" id="a38" x3="4.84165" y3="-0.94281" z3="-0.67718"/>
<atom elementType="H" id="a39" x3="3.66208" y3="-0.5415" z3="-1.91157"/>
<atom elementType="C" id="a40" x3="3.33686" y3="0.46491" z3="-0.02966"/>
<atom elementType="C" id="a41" x3="0.77484" y3="-1.04839" z3="1.50764"/>
<atom elementType="H" id="a42" x3="0.3368" y3="-2.04629" z3="1.60127"/>
<atom elementType="H" id="a43" x3="1.7420" y3="-1.09107" z3="2.0032"/>
<atom elementType="H" id="a44" x3="0.15159" y3="-0.35638" z3="2.08024"/>
<atom elementType="C" id="a45" x3="3.85252" y3="0.34896" z3="1.41329"/>
<atom elementType="H" id="a46" x3="3.61997" y3="-0.60739" z3="1.88454"/>
<atom elementType="H" id="a47" x3="4.94241" y3="0.43934" z3="1.41357"/>
<atom elementType="H" id="a48" x3="3.46582" y3="1.14459" z3="2.05514"/>
<atom elementType="C" id="a49" x3="4.0205" y3="1.69148" z3="-0.65686"/>
<atom elementType="H" id="a50" x3="5.09765" y3="1.51798" z3="-0.73069"/>
<atom elementType="H" id="a51" x3="3.64858" y3="1.88787" z3="-1.6674"/>
<atom elementType="H" id="a52" x3="3.88486" y3="2.59799" z3="-0.06159"/>
<atom elementType="H" id="a53" x3="-3.63637" y3="1.7633" z3="-1.54014"/>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4729,-1.467,-.4865;-2.9445,-1.1387,-.8387;-3.372,-.1037,.46;-2.3549,.9806,.5882;-1.0965,.9366,.1331;-.5172,-.2815,-.5381;-1.4454,-1.9572,.4863;-.3555,-.0163,-1.5943;-4.4278,.0936,-.4502;-4.5613,1.2022,-1.4129;-3.6529,-.9372,1.6963;-4.0452,-.2724,2.4697;-4.3916,-1.7212,1.5139;-2.7388,-1.3819,2.0875;-2.9543,-.6935,-1.8352;-3.5432,-2.0477,-.8159;-1.1912,-2.2186,-1.2295;-.2024,2.1408,.2034;-.6474,2.9086,.8423;-5.3126,1.8783,-.979;-2.7236,1.8819,1.0734;-5.2669,-.5996,-.3856;-4.9659,.8717,-2.3715;.9067,-.6329,.033;1.7893,.6395,-.1663;1.6546,.9026,-1.2288;1.2237,1.8074,.6442;1.2373,1.578,1.7136;-.1533,2.5661,-.8091;1.8394,2.6997,.5139;1.4899,-1.7926,-.7947;.9311,-2.7144,-.5972;1.3605,-1.5664,-1.8628;2.973,-2.0245,-.5299;3.3264,-2.8549,-1.1483;3.1286,-2.3363,.5087;3.7732,-.768,-.8425;4.8416,-.9428,-.6772;3.6621,-.5415,-1.9116;3.3369,.4649,-.0297;.7748,-1.0484,1.5076;.3368,-2.0463,1.6013;1.742,-1.0911,2.0032;.1516,-.3564,2.0802;3.8525,.349,1.4133;3.62,-.6074,1.8845;4.9424,.4393,1.4136;3.4658,1.1446,2.0551;4.0205,1.6915,-.6569;5.0976,1.518,-.7307;3.6486,1.8879,-1.6674;3.8849,2.598,-.0616;-3.6364,1.7633,-1.5401;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=/home/clin7/P02/QM/di/1a-2a/CL_P02_di_IRC2a.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p)</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/8=5,9=1,18=20,19=15,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/8=5,9=1,18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/8=5,9=1,18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">IRC 2a</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5484 1.5237 1.0897 1.0937 1.7148 1.0915 1.0886 1.4923 1.4079 1.5172 1.3389 1.088 1.5065 1.5015 1.101 1.5739 1.4743 1.0902 1.1 1.0917 1.0893 1.0927 1.0926 1.0892 1.0935 1.5295 1.0993 1.5613 1.5395 1.5378 1.1028 1.53 1.5634 1.0938 1.0919 1.096 1.0994 1.5243 1.0941 1.0955 1.5221 1.0952 1.0984 1.5399 1.5367 1.5379 1.0938 1.0876 1.0932 1.0912 1.0936 1.093 1.0935 1.0946 1.0929</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">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="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">115.0538 108.8084 103.6489 111.3664 110.5008 106.9095 101.1086 107.6146 109.9307 116.2974 110.5506 110.7766 109.4958 77.4029 109.371 117.6994 117.0876 117.7099 125.9803 114.1602 119.8269 122.6439 121.1558 116.1256 111.8932 108.1817 112.4244 106.8047 111.5155 105.6013 126.5439 116.7221 116.5606 105.4563 112.2861 112.7516 106.2224 108.0222 111.5973 107.9942 112.542 111.2018 108.1786 107.1853 109.5373 110.3729 113.1985 107.0769 111.3552 106.5405 107.9508 106.4505 108.414 109.3112 109.3351 113.0215 110.1512 104.3818 110.2147 117.2217 106.4492 103.3956 113.8799 110.9994 109.8187 108.252 110.6846 110.6231 106.3276 110.0891 108.8296 112.9423 106.7446 109.6868 108.3388 109.3636 110.2573 110.5012 105.9 109.9139 110.7972 110.4952 108.4809 113.7991 106.1724 108.9359 108.6617 108.8901 115.0036 108.3802 109.8876 107.2976 107.0945 111.2808 111.7974 112.3401 106.3395 107.7185 107.0475 113.5857 109.1735 112.1961 106.5413 107.9974 106.9951 109.807 111.6273 112.5958 107.5073 106.8948 108.1712</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 15 15 15 16 16 16 2 2 9 9 11 11 2 2 4 4 11 11 2 2 2 4 4 4 9 9 9 3 3 21 21 4 4 4 18 18 18 4 4 4 6 6 6 1 1 1 5 5 5 8 8 8 3 3 3 22 22 22 5 5 5 19 19 19 29 29 29 6 6 6 31 31 31 41 41 41 6 6 6 25 25 25 41 41 41 6 6 6 25 25 25 31 31 31 24 24 24 26 26 26 40 40 40 24 24 24 26 26 26 27 27 27 24 24 24 32 32 32 33 33 33 31 31 31 35 35 35 36 36 36 34 34 34 38 38 38 39 39 39 25 25 25 37 37 37 49 49 49 25 25 25 37 37 37 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 40 40 40 40 40 40 40 40 40 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 15 16 3 15 16 3 15 16 5 8 24 5 8 24 5 8 24 4 9 11 4 9 11 4 9 11 5 21 5 21 5 21 10 22 10 22 10 22 12 13 14 12 13 14 12 13 14 6 18 6 18 1 8 24 1 8 24 19 27 29 19 27 29 25 31 41 25 31 41 25 31 41 20 23 53 20 23 53 25 28 30 25 28 30 25 28 30 26 27 40 26 27 40 26 27 40 32 33 34 32 33 34 32 33 34 42 43 44 42 43 44 42 43 44 18 28 30 18 28 30 18 28 30 37 45 49 37 45 49 37 45 49 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 25 45 49 25 45 49 25 45 49 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-65.4562 56.9582 177.6894 60.281 -177.3046 -56.5734 173.7906 -63.795 56.9362 45.0889 -72.2941 171.4894 -79.3157 163.3013 47.0848 162.017 44.634 -71.5825 51.3611 166.5846 -78.1707 -64.8079 50.4156 165.6603 167.7595 -77.017 38.2277 -21.9215 155.9858 -107.5953 70.3121 103.2677 -78.825 -98.1959 86.7817 7.4034 -167.6189 156.347 -18.6754 -172.8539 -53.5147 69.81 61.8946 -178.7663 -55.4416 -87.2392 32.0999 155.4247 -2.7119 174.0223 179.489 -3.7767 -6.3331 111.8732 -133.2266 176.7794 -65.0142 49.886 12.1251 137.7003 -103.4553 -170.9376 -45.3623 73.482 176.5947 59.0682 -61.0243 -56.8017 -174.3281 65.5793 58.8393 -58.6872 -178.7797 -103.7944 140.9554 13.8533 71.235 -44.0152 -171.1173 49.4283 -73.29 171.0194 174.4749 51.7566 -63.934 -68.9101 168.3716 52.681 -51.0847 62.8649 -164.7167 65.8296 179.7792 -47.8024 -171.0925 -57.143 75.2755 -69.1828 47.486 167.8388 175.151 -68.1802 52.1726 50.3843 167.0531 -72.5941 73.6471 -167.6067 -47.2286 -167.9979 -49.2517 71.1264 -45.3736 73.3725 -166.2493 -60.1159 62.1003 179.6917 52.5091 174.7253 -67.6833 165.7681 -72.0158 45.5757 47.0708 -76.7302 163.4848 -67.1113 169.0877 49.3027 177.8159 54.0148 -65.7702 -179.7743 64.1707 -58.6532 57.0239 -59.0311 178.1451 -59.1413 -175.1963 61.9799 -178.5251 -62.5201 58.5534 -57.7314 58.2736 179.3471 58.9664 174.9713 -63.9551 -51.329 75.4588 -168.4338 -175.0997 -48.3119 67.7954 69.6436 -163.5686 -47.4613 72.8819 -168.3861 -49.9553 -50.3894 68.3426 -173.2267 -166.6247 -47.8927 70.5381 -170.2841 -51.1567 70.7387 -52.8458 66.2817 -171.823 65.0932 -175.7794 -53.884</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1748.1292296374</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 5 out of a maximum of 318</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00226 0.00264 0.00283 0.00316 0.00506 0.00547 0.00568 0.00653 0.00683 0.00767 0.00861 0.01167 0.01231 0.01662 0.01699 0.01941 0.01986 0.02187 0.02609 0.02968 0.03086 0.03359 0.03530 0.03834 0.04054 0.04254 0.04323 0.04504 0.04657 0.04761 0.04822 0.04859 0.04957 0.05039 0.05091 0.05195 0.05224 0.05234 0.05346 0.05385 0.05424 0.05551 0.05554 0.05591 0.05679 0.05794 0.05951 0.05981 0.06088 0.06207 0.06418 0.06674 0.06873 0.06933 0.07348 0.07654 0.07712 0.08075 0.08095 0.08311 0.08381 0.08535 0.08822 0.09163 0.09593 0.10401 0.10920 0.11308 0.11847 0.11951 0.12745 0.13277 0.13945 0.15417 0.15648 0.15777 0.15910 0.15943 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16130 0.16345 0.16681 0.16970 0.18985 0.19946 0.20815 0.21392 0.21955 0.22655 0.25297 0.25974 0.26609 0.26915 0.27451 0.28571 0.28658 0.28731 0.28759 0.28820 0.28926 0.29213 0.29985 0.30283 0.30801 0.31264 0.32509 0.33375 0.33574 0.33657 0.33750 0.33760 0.33860 0.34130 0.34181 0.34221 0.34292 0.34348 0.34361 0.34380 0.34391 0.34397 0.34408 0.34410 0.34447 0.34473 0.34479 0.34498 0.34519 0.34554 0.34614 0.34684 0.34782 0.34803 0.34870 0.34921 0.34942 0.34986 0.35048 0.35434 0.36178 0.45066 0.55047</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-6.16028940e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000003 0.001544 0.000352</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">-3.079192e-08</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5485 1.5237 1.0897 1.0937 1.7151 1.0915 1.0886 1.4922 1.4078 1.5172 1.3389 1.088 1.5065 1.5016 1.101 1.5738 1.4742 1.0902 1.1001 1.0917 1.0894 1.0928 1.0926 1.0892 1.0935 1.5295 1.0993 1.5612 1.5396 1.5378 1.1028 1.53 1.5634 1.0938 1.0919 1.096 1.0994 1.5242 1.0941 1.0955 1.5221 1.0952 1.0984 1.5399 1.5367 1.5379 1.0938 1.0876 1.0933 1.0912 1.0936 1.0929 1.0935 1.0946 1.0929</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">115.0669 108.7932 103.6472 111.378 110.4939 106.9066 101.0841 107.6367 109.9117 116.2679 110.5904 110.7837 109.477 77.3975 109.3706 117.7321 117.0749 117.7076 125.9635 114.1743 119.8327 122.6474 121.1543 116.1236 111.9128 108.1791 112.4189 106.7864 111.5251 105.5956 126.522 116.7204 116.5802 105.4304 112.3347 112.7422 106.2216 107.9918 111.6095 107.9911 112.5474 111.2032 108.1735 107.1852 109.5384 110.368 113.1854 107.0924 111.3515 106.5442 107.9555 106.4453 108.4007 109.3153 109.3377 113.0118 110.1713 104.3858 110.2101 117.2103 106.4518 103.4023 113.885 110.9989 109.8114 108.2532 110.6885 110.6265 106.3267 110.0834 108.8247 112.9557 106.7454 109.6881 108.3333 109.3617 110.2559 110.5027 105.9029 109.917 110.7929 110.4883 108.49 113.7886 106.1741 108.9389 108.6664 108.8709 115.0163 108.3836 109.8705 107.3146 107.0993 111.2892 111.7863 112.3357 106.3519 107.7304 107.0309 113.5799 109.174 112.2058 106.5286 108.0032 106.9967 109.8073 111.6323 112.5922 107.5052 106.8936 108.1725</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7444119 0.2053357 0.1891664</array>
</module>
</module>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atomArray>
<bondArray/>
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<property dictRef="cml:molmass">
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</property>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7443942 0.2053338 0.1891692</array>
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</atomArray>
<bondArray/>
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<property dictRef="cml:molmass">
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</property>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
<module cmlx:templateRef="l401"/>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000611 -0.000002895 -0.000001313</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000015256 0.000044823 0.000001513</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025188 -0.000002196 0.000000479</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000017730 0.000002432 0.000004522</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002354 0.000026654 -0.000007767</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000009664 0.000007772 0.000006702</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020608 -0.000004361 -0.000005636</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006145 -0.000006694 -0.000003762</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005217 -0.000004061 0.000001367</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000970 -0.000009833 -0.000007336</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007257 -0.000003408 0.000017005</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003144 0.000000357 -0.000007198</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000698 -0.000000635 -0.000001588</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005017 -0.000003931 -0.000003450</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000025822 -0.000016892 -0.000008527</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.000067560</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000016189</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.606694645</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT3801.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:29:57.000</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="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.275567 -0.333377 -0.059300 -0.194664 0.152601 -0.142854 0.170716 0.150221 -0.003234 -0.440737 -0.384180 0.196643 0.159901 0.184579 0.221603 0.213952 0.194235 -0.304096 0.149948 0.222367 0.164844 0.223644 0.205072 -0.006824 -0.083699 0.109547 -0.254325 0.146314 0.160898 0.151145 -0.238444 0.121571 0.122368 -0.259654 0.146530 0.133040 -0.226029 0.139280 0.123411 -0.025651 -0.396287 0.127991 0.157454 0.131999 -0.383540 0.127836 0.145594 0.134324 -0.382622 0.145681 0.128155 0.133523 0.198093</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.275615 -0.333412 -0.059005 -0.194685 0.152606 -0.142883 0.170707 0.150299 -0.003562 -0.440767 -0.384194 0.196640 0.159920 0.184548 0.221654 0.213943 0.194258 -0.304074 0.149949 0.222407 0.164837 0.223648 0.205073 -0.006652 -0.083850 0.109565 -0.254300 0.146260 0.160933 0.151180 -0.238475 0.121582 0.122374 -0.259668 0.146538 0.133076 -0.226097 0.139286 0.123413 -0.025420 -0.396474 0.128093 0.157535 0.131911 -0.383717 0.127910 0.145623 0.134311 -0.382698 0.145682 0.128151 0.133585 0.198054</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.3581 -0.4331 -1.3614</array>
<scalar dataType="xsd:double" dictRef="x:dipole">12.4404</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.5177 -111.2845 -114.6748</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4096 5.3836 -0.3212</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.6413 -19.1255 -22.5158 0.4096 5.3836 -0.3212</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-266.6143 2.1148 -4.5344 -24.3004 5.6501 -27.0758 -30.2457 -0.5832 -1.5105 6.4498</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4674.5129 -1356.0863 -806.1725 -60.6448 146.5061 -7.3260 10.1658 13.0753 -6.2681 -1156.7771 -1064.4009 -361.6259 -28.6948 7.4352 -8.4560</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="76">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-781.6066946</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.767E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.763E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">30.8336459,-14.1971519,-16.6364941,0.4359105,4.6796502,-0.067683</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H33)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-4.852732 -0.1786971 -0.6118287</array>
</module>
</module>
<molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.47261215" y3="-1.46636547" z3="-0.48838293">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000004001 -0.000003265 0.000005300</array>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5082,-1.4736,-.3924;-2.9822,-1.1521,-.7413;-3.3829,-.0464,.5071;-2.3569,1.0358,.5615;-1.105,.9567,.0933;-.5442,-.3004,-.519;-1.4711,-1.9125,.6043;-.3943,-.093,-1.5898;-4.4519,.1091,-.3957;-4.5943,1.1664,-1.4132;-3.6488,-.811,1.7903;-4.0245,-.1032,2.5333;-4.3952,-1.5984,1.6618;-2.7312,-1.2406,2.1902;-3.003,-.7593,-1.7594;-3.587,-2.0538,-.6627;-1.2427,-2.2653,-1.0987;-.2005,2.1553,.0877;-.631,2.9597,.6905;-5.3288,1.8734,-.9998;-2.7124,1.9651,1.0018;-5.2938,-.574,-.2808;-5.0229,.7909,-2.3444;.8843,-.6331,.0516;1.774,.6192,-.2268;1.6274,.8265,-1.3;1.2285,1.8334,.5276;1.2541,1.6609,1.6074;-.1614,2.5257,-.9466;1.8495,2.7121,.3424;1.447,-1.8402,-.7208;.8838,-2.7454,-.4667;1.3044,-1.6702,-1.7976;2.9318,-2.0703,-.4643;3.27,-2.9351,-1.0428;3.0995,-2.3282,.5871;3.7372,-.8388,-.8537;4.8065,-1.0138,-.694;3.6128,-.6677,-1.9316;3.3218,.4386,-.1008;.769,-.968,1.548;.3277,-1.9572,1.7007;1.7421,-.9887,2.0332;.1562,-.2428,2.09;3.8557,.393,1.3395;3.6241,-.5369,1.8616;4.946,.4763,1.3213;3.4819,1.2225,1.945;4.007,1.625,-.7996;5.0814,1.4378,-.8795;3.6222,1.773,-1.8135;3.8879,2.5619,-.2496;-3.6664,1.7094,-1.5888;</scalar>
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<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">IRC 2a</scalar>
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<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 =  1 Multiplicity = 1</scalar>
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</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5485 1.5237 1.0897 1.0937 1.7151 1.0915 1.0886 1.4922 1.4078 1.5172 1.3389 1.088 1.5065 1.5016 1.101 1.5738 1.4742 1.0902 1.1001 1.0917 1.0894 1.0928 1.0926 1.0892 1.0935 1.5295 1.0993 1.5612 1.5396 1.5378 1.1028 1.53 1.5634 1.0938 1.0919 1.096 1.0994 1.5242 1.0941 1.0955 1.5221 1.0952 1.0984 1.5399 1.5367 1.5379 1.0938 1.0876 1.0933 1.0912 1.0936 1.0929 1.0935 1.0946 1.0929</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">115.0669 108.7932 103.6472 111.378 110.4939 106.9066 101.0841 107.6367 109.9117 116.2679 110.5904 110.7837 109.477 77.3975 109.3706 117.7321 117.0749 117.7076 125.9635 114.1743 119.8327 122.6474 121.1543 116.1236 111.9128 108.1791 112.4189 106.7864 111.5251 105.5956 126.522 116.7204 116.5802 105.4304 112.3347 112.7422 106.2216 107.9918 111.6095 107.9911 112.5474 111.2032 108.1735 107.1852 109.5384 110.368 113.1854 107.0924 111.3515 106.5442 107.9555 106.4453 108.4007 109.3153 109.3377 113.0118 110.1713 104.3858 110.2101 117.2103 106.4518 103.4023 113.885 110.9989 109.8114 108.2532 110.6885 110.6265 106.3267 110.0834 108.8247 112.9557 106.7454 109.6881 108.3333 109.3617 110.2559 110.5027 105.9029 109.917 110.7929 110.4883 108.49 113.7886 106.1741 108.9389 108.6664 108.8709 115.0163 108.3836 109.8705 107.3146 107.0993 111.2892 111.7863 112.3357 106.3519 107.7304 107.0309 113.5799 109.174 112.2058 106.5286 108.0032 106.9967 109.8073 111.6323 112.5922 107.5052 106.8936 108.1725</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 15 15 15 16 16 16 2 2 9 9 11 11 2 2 4 4 11 11 2 2 2 4 4 4 9 9 9 3 3 21 21 4 4 4 18 18 18 4 4 4 6 6 6 1 1 1 5 5 5 8 8 8 3 3 3 22 22 22 5 5 5 19 19 19 29 29 29 6 6 6 31 31 31 41 41 41 6 6 6 25 25 25 41 41 41 6 6 6 25 25 25 31 31 31 24 24 24 26 26 26 40 40 40 24 24 24 26 26 26 27 27 27 24 24 24 32 32 32 33 33 33 31 31 31 35 35 35 36 36 36 34 34 34 38 38 38 39 39 39 25 25 25 37 37 37 49 49 49 25 25 25 37 37 37 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 40 40 40 40 40 40 40 40 40 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 15 16 3 15 16 3 15 16 5 8 24 5 8 24 5 8 24 4 9 11 4 9 11 4 9 11 5 21 5 21 5 21 10 22 10 22 10 22 12 13 14 12 13 14 12 13 14 6 18 6 18 1 8 24 1 8 24 19 27 29 19 27 29 25 31 41 25 31 41 25 31 41 20 23 53 20 23 53 25 28 30 25 28 30 25 28 30 26 27 40 26 27 40 26 27 40 32 33 34 32 33 34 32 33 34 42 43 44 42 43 44 42 43 44 18 28 30 18 28 30 18 28 30 37 45 49 37 45 49 37 45 49 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 25 45 49 25 45 49 25 45 49 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-65.4345 56.9438 177.6859 60.3155 -177.3062 -56.5641 173.8147 -63.807 56.9352 45.0107 -72.3597 171.4356 -79.3932 163.2365 47.0317 161.9403 44.5699 -71.6348 51.4783 166.7366 -78.0227 -64.688 50.5703 165.811 167.8585 -76.8833 38.3574 -22.1329 155.8737 -107.8012 70.2054 103.0293 -78.9641 -98.2381 86.7954 7.3346 -167.6319 156.3077 -18.6588 -172.8712 -53.5372 69.7939 61.9134 -178.7526 -55.4215 -87.2639 32.0702 155.4013 -2.5617 174.1716 179.5347 -3.732 -6.321 111.8819 -133.2303 176.7924 -65.0047 49.8832 12.1409 137.6973 -103.4499 -170.9224 -45.366 73.4868 176.5696 59.0496 -61.0618 -56.797 -174.3171 65.5715 58.8238 -58.6963 -178.8077 -103.3359 141.4057 14.2542 71.6369 -43.6215 -170.773 49.4485 -73.2694 171.0442 174.4754 51.7574 -63.9289 -68.9044 168.3776 52.6913 -51.0838 62.8688 -164.721 65.8133 179.7659 -47.8239 -171.0876 -57.135 75.2752 -69.2191 47.4446 167.7956 175.1268 -68.2095 52.1415 50.3569 167.0205 -72.6285 73.8577 -167.382 -47.0362 -167.7972 -49.0369 71.3089 -45.1614 73.5988 -166.0554 -60.1404 62.0689 179.6638 52.4884 174.6977 -67.7074 165.7597 -72.0311 45.5638 47.139 -76.6334 163.5646 -67.0469 169.1807 49.3787 177.8708 54.0983 -65.7037 -179.7392 64.2041 -58.6145 57.0561 -59.0006 178.1808 -59.1077 -175.1644 62.017 -178.5219 -62.5135 58.5656 -57.7275 58.281 179.36 58.9732 174.9816 -63.9393 -51.3916 75.3868 -168.4996 -175.1482 -48.3698 67.7438 69.5889 -163.6326 -47.5191 73.0354 -168.2519 -49.8128 -50.2062 68.5065 -173.0544 -166.4554 -47.7427 70.6964 -170.1822 -51.054 70.8442 -52.7555 66.3726 -171.7291 65.1747 -175.6971 -53.7989</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="153">0.00063 0.00137 0.00208 0.00245 0.00326 0.00342 0.00420 0.00440 0.00516 0.00536 0.00575 0.00762 0.00981 0.01288 0.01433 0.01787 0.01891 0.02377 0.02423 0.02709 0.02743 0.03129 0.03326 0.03464 0.03755 0.03844 0.03872 0.03895 0.03977 0.04083 0.04138 0.04224 0.04271 0.04389 0.04423 0.04547 0.04584 0.04616 0.04650 0.04672 0.04687 0.04738 0.04801 0.04965 0.04984 0.05117 0.05200 0.05249 0.05358 0.05470 0.05533 0.05585 0.05854 0.06099 0.06161 0.06408 0.06885 0.07121 0.07159 0.07403 0.07442 0.07677 0.08049 0.08164 0.08378 0.09019 0.09486 0.09812 0.10312 0.10448 0.11656 0.11741 0.11847 0.11915 0.12114 0.12324 0.12442 0.12514 0.12608 0.12944 0.13368 0.13493 0.14203 0.14570 0.14808 0.14933 0.15074 0.15197 0.15315 0.15431 0.15599 0.16687 0.17008 0.17682 0.18063 0.18799 0.19235 0.19989 0.20166 0.22033 0.22434 0.24160 0.24558 0.24650 0.25561 0.27265 0.27662 0.27868 0.27938 0.28019 0.29161 0.29331 0.29986 0.30295 0.31040 0.31760 0.31948 0.32582 0.32828 0.33054 0.33222 0.33297 0.33453 0.33831 0.33898 0.34142 0.34262 0.34280 0.34307 0.34409 0.34485 0.34503 0.34553 0.34585 0.34617 0.34739 0.34850 0.34856 0.34976 0.35081 0.35223 0.35228 0.35397 0.35414 0.35678 0.35712 0.35925 0.35951 0.36022 0.36075 0.36839 0.47532 0.58566</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.37 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169391 0.00000146 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000009 0.00000009</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="344">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="344">2.92624 2.87941 2.05925 2.06679 3.24125 2.06254 2.05716 2.81991 2.66035 2.86711 2.53019 2.05599 2.84689 2.83755 2.08059 2.97403 2.78596 2.06024 2.07884 2.06304 2.05859 2.06501 2.06470 2.05823 2.06644 2.89037 2.07732 2.95026 2.90933 2.90594 2.08405 2.89128 2.95433 2.06700 2.06334 2.07108 2.07763 2.88039 2.06746 2.07015 2.87635 2.06965 2.07569 2.90998 2.90397 2.90617 2.06702 2.05519 2.06594 2.06212 2.06668 2.06536 2.06648 2.06843 2.06532 2.00813 1.89894 1.80894 1.94411 1.92844 1.86577 1.76411 1.87864 1.91813 2.02879 1.93067 1.93375 1.91029 1.35073 1.90910 2.05488 2.04351 2.05431 2.19825 1.99293 2.09150 2.14069 2.11469 2.02651 1.95353 1.88796 1.96223 1.86363 1.94632 1.84294 2.20822 2.03718 2.03469 1.84024 1.96050 1.96769 1.85413 1.88467 1.94792 1.88475 1.96431 1.94089 1.88798 1.87073 1.91185 1.92638 1.97533 1.86915 1.94343 1.85960 1.88416 1.85774 1.89199 1.90791 1.90831 1.97250 1.92280 1.82182 1.92361 2.04569 1.85790 1.80470 1.98768 1.93732 1.91656 1.88937 1.93189 1.93077 1.85576 1.92135 1.89931 1.97142 1.86304 1.91445 1.89079 1.90873 1.92434 1.92865 1.84833 1.91839 1.93371 1.92839 1.89349 1.98602 1.85309 1.90132 1.89658 1.90017 2.00736 1.89167 1.91765 1.87295 1.86924 1.94236 1.95106 1.96065 1.85609 1.88024 1.86811 1.98236 1.90545 1.95832 1.85933 1.88498 1.86745 1.91649 1.94833 1.96512 1.87633 1.86565 1.88796 -1.14212 0.99320 3.10071 1.05289 -3.09498 -0.98747 3.03374 -1.11413 0.99338 0.78422 -1.26419 2.99089 -1.38726 2.84751 0.81941 2.82483 0.77641 -1.25169 0.90011 2.91182 -1.36017 -1.12710 0.88461 2.89581 2.93124 -1.34024 0.67096 -0.38800 2.71882 -1.88286 1.22396 1.79655 -1.37981 -1.71396 1.51535 0.12807 -2.92580 2.72849 -0.32538 -3.01561 -0.93288 1.21972 1.08243 -3.11803 -0.96543 -1.52153 0.56120 2.71380 -0.04448 3.04021 3.13368 -0.06481 -0.10897 1.95398 -2.32425 3.08684 -1.13339 0.87156 0.21106 2.40239 -1.80651 -2.98388 -0.79255 1.28174 3.08091 1.02981 -1.06650 -0.99174 -3.04284 1.14404 1.02596 -1.02515 -3.12145 -1.80365 2.46763 0.24857 1.25033 -0.76158 -2.98063 0.86320 -1.27866 2.98542 3.04534 0.90348 -1.11562 -1.20240 2.93893 0.91982 -0.89171 1.09711 -2.87499 1.14854 3.13736 -0.83474 -2.98616 -0.99734 1.31374 -1.20807 0.82807 2.92856 3.05663 -1.19041 0.91009 0.87892 2.91506 -1.26763 1.28732 -2.92323 -0.82267 -2.93040 -0.85777 1.24279 -0.78997 1.28266 -2.89997 -1.04937 1.08360 3.13601 0.91634 3.04930 -1.18147 2.89326 -1.25696 0.79546 0.82272 -1.33756 2.85470 -1.17012 2.95279 0.86186 3.10454 0.94426 -1.14666 -3.13701 1.12062 -1.02300 0.99579 -1.02976 3.10981 -1.03165 -3.05721 1.08237 -3.11586 -1.09113 1.02210 -1.00759 1.01714 3.13037 1.02918 3.05391 -1.11604 -0.89690 1.31578 -2.94083 -3.05687 -0.84419 1.18238 1.21461 -2.85590 -0.82932 1.27408 -2.93710 -0.86997 -0.87691 1.19510 -3.02095 -2.90582 -0.83382 1.23332 -2.97050 -0.89132 1.23619 -0.92101 1.15816 -2.99750 1.13730 -3.06671 -0.93919</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">0.000015 0.000003 0.008450 0.001694</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-6.878951e-08</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">465</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1748.1624469749</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7444918 0.2053327 0.1891621</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.606694645</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 1.82D+02 4.83D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 1.40D+01 7.85D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D-01 2.98D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 3.08D-04 1.52D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 3.90D-07 3.52D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">103 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 3.71D-10 1.35D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-13 6.15D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 2.96D-14 1.00D-09 XBig12= 4.31D-16 1.92D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   905 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      204.92 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">PT9427.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:40:00.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.49755 -10.46679 -10.45579 -10.41190 -10.40301 -10.39495 -10.39436 -10.38449 -10.38235 -10.36935 -10.35840 -10.34413 -10.34239 -10.33884 -10.33598 -10.33240 -10.32296 -10.31653 -10.30966 -10.30802 -1.07722 -1.00533 -0.96059 -0.94556 -0.93526 -0.90726 -0.89441 -0.86779 -0.85339 -0.82205 -0.81201 -0.78370 -0.78348 -0.77980 -0.74145 -0.73178 -0.69513 -0.67932 -0.67398 -0.64945 -0.64321 -0.62911 -0.61948 -0.61323 -0.60158 -0.58470 -0.57886 -0.57090 -0.56689 -0.55972 -0.55340 -0.55075 -0.54905 -0.54197 -0.53714 -0.52883 -0.51925 -0.51330 -0.50661 -0.50454 -0.49553 -0.48709 -0.48166 -0.47337 -0.46485 -0.45922 -0.45325 -0.44651 -0.43878 -0.43170 -0.42751 -0.42522 -0.40429 -0.39703 -0.38229 -0.37965</array>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.275615 -0.333412 -0.059005 -0.194684 0.152606 -0.142884 0.170707 0.150299 -0.003562 -0.440767 -0.384194 0.196640 0.159920 0.184548 0.221654 0.213943 0.194258 -0.304074 0.149949 0.222406 0.164837 0.223648 0.205073 -0.006652 -0.083850 0.109565 -0.254300 0.146260 0.160933 0.151180 -0.238475 0.121582 0.122374 -0.259668 0.146538 0.133076 -0.226098 0.139286 0.123413 -0.025420 -0.396474 0.128093 0.157535 0.131911 -0.383717 0.127910 0.145623 0.134312 -0.382698 0.145682 0.128151 0.133585 0.198054</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 9 10 11 18 24 25 27 31 34 37 40 41 45 49</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="20">0.089350 0.102185 -0.059005 -0.029847 0.152606 0.007415 0.220086 0.184767 0.156913 0.006808 -0.006652 0.025715 0.043139 0.005481 0.019946 0.036601 -0.025420 0.021066 0.024127 0.024720</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">261.914 -4.442 185.664 -1.584 -0.144 167.174</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">324.553 -12.395 272.797 -6.707 0.954 264.621</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">-8.0969 -4.7222 -0.0002 0.0004 0.0008 3.4601 23.0175 62.8097 92.5189</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
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