<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-13</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">ASR04</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">24-Mar-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">42</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">42</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">69</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">69</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">462</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(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</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">rb3lyp/6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(iefpcm,solvent=methanol)int=ultrafine</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.47246" y3="1.45934" z3="1.46532"/>
<atom elementType="C" id="a2" x3="-0.20794" y3="-0.06691" z3="1.64455"/>
<atom elementType="C" id="a3" x3="-0.62054" y3="-0.9059" z3="0.39038"/>
<atom elementType="C" id="a4" x3="-0.83522" y3="1.89749" z3="0.01446"/>
<atom elementType="C" id="a5" x3="-2.11319" y3="-0.85496" z3="-0.10022"/>
<atom elementType="C" id="a6" x3="-2.32564" y3="1.66187" z3="-0.13809"/>
<atom elementType="C" id="a7" x3="-2.8655" y3="0.44685" z3="-0.15932"/>
<atom elementType="H" id="a8" x3="-1.28295" y3="1.78343" z3="2.12535"/>
<atom elementType="H" id="a9" x3="0.41567" y3="2.00897" z3="1.79637"/>
<atom elementType="H" id="a10" x3="-0.69323" y3="-0.42451" z3="2.55948"/>
<atom elementType="H" id="a11" x3="-2.67521" y3="-1.48627" z3="0.61125"/>
<atom elementType="C" id="a12" x3="-0.06795" y3="1.07194" z3="-1.07434"/>
<atom elementType="H" id="a13" x3="-0.74742" y3="0.92741" z3="-1.91834"/>
<atom elementType="C" id="a14" x3="0.41873" y3="-0.32327" z3="-0.61641"/>
<atom elementType="C" id="a15" x3="1.77852" y3="-0.31538" z3="0.18755"/>
<atom elementType="C" id="a16" x3="1.32533" y3="-0.29821" z3="1.68653"/>
<atom elementType="H" id="a17" x3="1.58634" y3="-1.23477" z3="2.18594"/>
<atom elementType="C" id="a18" x3="-0.38699" y3="-2.40503" z3="0.71672"/>
<atom elementType="H" id="a19" x3="-1.19337" y3="-2.74387" z3="1.38108"/>
<atom elementType="H" id="a20" x3="0.5519" y3="-2.57841" z3="1.24094"/>
<atom elementType="O" id="a21" x3="-0.39147" y3="-3.17289" z3="-0.50297"/>
<atom elementType="H" id="a22" x3="-0.45367" y3="-4.1090" z3="-0.27041"/>
<atom elementType="H" id="a23" x3="1.82535" y3="0.4900" z3="2.25937"/>
<atom elementType="H" id="a24" x3="0.51526" y3="-0.95889" z3="-1.49868"/>
<atom elementType="H" id="a25" x3="0.77851" y3="1.64229" z3="-1.46014"/>
<atom elementType="C" id="a26" x3="-0.53939" y3="3.39545" z3="-0.16133"/>
<atom elementType="H" id="a27" x3="-1.08411" y3="3.99517" z3="0.57721"/>
<atom elementType="H" id="a28" x3="0.52911" y3="3.60174" z3="-0.04101"/>
<atom elementType="H" id="a29" x3="-0.83832" y3="3.73686" z3="-1.15885"/>
<atom elementType="H" id="a30" x3="-3.94248" y3="0.32999" z3="-0.26702"/>
<atom elementType="H" id="a31" x3="-2.97059" y3="2.53894" z3="-0.18672"/>
<atom elementType="C" id="a32" x3="2.65789" y3="0.92083" z3="-0.05813"/>
<atom elementType="H" id="a33" x3="2.12817" y3="1.83442" z3="0.24235"/>
<atom elementType="H" id="a34" x3="3.54783" y3="0.84043" z3="0.58602"/>
<atom elementType="O" id="a35" x3="3.03962" y3="0.98526" z3="-1.43383"/>
<atom elementType="H" id="a36" x3="3.56818" y3="1.78503" z3="-1.55418"/>
<atom elementType="O" id="a37" x3="-2.22817" y3="-1.4268" z3="-1.41693"/>
<atom elementType="H" id="a38" x3="-1.72892" y3="-2.26381" z3="-1.37775"/>
<atom elementType="C" id="a39" x3="2.6289" y3="-1.55413" z3="-0.16669"/>
<atom elementType="H" id="a40" x3="3.05554" y3="-1.43757" z3="-1.1665"/>
<atom elementType="H" id="a41" x3="3.45699" y3="-1.66693" z3="0.54288"/>
<atom elementType="H" id="a42" x3="2.04415" y3="-2.47517" z3="-0.1646"/>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</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=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4725,1.4593,1.4653;-.2079,-.0669,1.6445;-.6205,-.9059,.3904;-.8352,1.8975,.0145;-2.1132,-.855,-.1002;-2.3256,1.6619,-.1381;-2.8655,.4469,-.1593;-1.283,1.7834,2.1254;.4157,2.009,1.7964;-.6932,-.4245,2.5595;-2.6752,-1.4863,.6112;-.0679,1.0719,-1.0743;-.7474,.9274,-1.9183;.4187,-.3233,-.6164;1.7785,-.3154,.1875;1.3253,-.2982,1.6865;1.5863,-1.2348,2.1859;-.387,-2.405,.7167;-1.1934,-2.7439,1.3811;.5519,-2.5784,1.2409;-.3915,-3.1729,-.503;-.4537,-4.109,-.2704;1.8254,.49,2.2594;.5153,-.9589,-1.4987;.7785,1.6423,-1.4601;-.5394,3.3954,-.1613;-1.0841,3.9952,.5772;.5291,3.6017,-.041;-.8383,3.7369,-1.1588;-3.9425,.33,-.267;-2.9706,2.5389,-.1867;2.6579,.9208,-.0581;2.1282,1.8344,.2424;3.5478,.8404,.586;3.0396,.9853,-1.4338;3.5682,1.785,-1.5542;-2.2282,-1.4268,-1.4169;-1.7289,-2.2638,-1.3778;2.6289,-1.5541,-.1667;3.0555,-1.4376,-1.1665;3.457,-1.6669,.5429;2.0442,-2.4752,-.1646;</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=conformer50.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=8GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt rb3lyp/6-31+g(d,p) freq em=gd3 scrf=(iefpcm,solvent=methanol) in</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6,38=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=111,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5,75=-5,116=1,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=3/2</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">1/18=20,19=15,26=6/3(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=111,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5,75=-5,116=1,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=3/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6/3(-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">Title</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="44">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 8 9 3 10 16 5 14 18 6 12 26 7 11 37 7 31 30 13 14 25 15 24 16 32 39 17 23 19 20 21 22 27 28 29 33 34 35 36 38 40 41 42</array>
<array dataType="xsd:double" dictRef="cc:distance" size="44">1.5593 1.5584 1.0943 1.0957 1.5643 1.0957 1.5512 1.572 1.5599 1.5519 1.5166 1.5671 1.537 1.5047 1.1048 1.4401 1.3297 1.0898 1.0886 1.0931 1.547 1.0912 1.5797 1.0917 1.5661 1.5368 1.5437 1.093 1.0952 1.0984 1.0892 1.4413 0.9666 1.0963 1.0949 1.0959 1.098 1.1015 1.4291 0.9662 0.9754 1.0933 1.0963 1.091</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">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="87">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 5 5 14 1 1 1 6 6 12 3 3 3 7 7 11 4 4 7 5 5 6 4 4 4 13 13 14 3 3 3 12 12 15 14 14 14 16 16 32 2 2 2 15 15 17 3 3 3 19 19 20 18 4 4 4 27 27 28 15 15 15 33 33 34 32 5 15 15 15 40 40 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 26 26 26 26 26 26 32 32 32 32 32 32 35 37 39 39 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 9 8 9 9 3 10 16 10 16 16 5 14 18 14 18 18 6 12 26 12 26 26 7 11 37 11 37 37 7 31 31 6 30 30 13 14 25 14 25 25 12 15 24 15 24 24 16 32 39 32 39 39 15 17 23 17 23 23 19 20 21 20 21 21 22 27 28 29 28 29 29 33 34 35 34 35 35 36 38 40 41 42 41 42 42</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">114.9414 110.2543 108.5884 107.8094 109.2042 105.6372 112.8333 109.8948 108.4656 112.1865 101.6793 111.5025 118.8989 98.1297 108.0469 114.7769 103.8759 113.3452 106.1835 112.6293 109.615 109.2342 109.2121 109.8607 120.9983 105.2797 110.3822 105.3857 105.5279 108.74 122.857 117.4551 119.6307 125.938 113.9306 120.0866 107.5638 115.0551 110.4938 107.7498 106.1595 109.3923 108.5616 104.2938 111.2883 114.6424 108.2829 109.7615 103.7735 114.5319 110.6946 108.0455 112.8198 107.0729 105.1751 112.0967 110.9849 111.0289 112.1116 105.585 108.3431 112.6252 109.6466 107.0152 110.1956 108.9752 108.2138 111.1295 111.0332 110.8074 107.9276 107.893 107.9111 110.4567 108.0647 110.0587 106.8864 110.7807 110.5119 107.6584 105.257 109.8322 110.4951 112.4423 107.9449 107.5126 108.466</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">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|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="151">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="151">4 4 4 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 16 16 16 1 1 1 3 3 3 10 10 10 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 14 14 14 1 1 12 12 26 26 1 1 1 6 6 6 26 26 26 1 1 1 6 6 6 12 12 12 3 3 11 11 37 37 3 7 11 4 4 31 31 4 4 4 13 13 13 25 25 25 3 3 3 12 12 12 24 24 24 14 14 14 32 32 32 39 39 39 14 14 14 16 16 16 39 39 39 14 14 14 16 16 16 32 32 32 3 19 20 15 33 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="151">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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="151">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 7 7 7 7 7 7 37 37 37 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 32 32 32 32 32 32 32 32 32 39 39 39 39 39 39 39 39 39 21 21 21 35 35 35</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="151">3 10 16 3 10 16 3 10 16 6 12 26 6 12 26 6 12 26 5 14 18 5 14 18 5 14 18 15 17 23 15 17 23 15 17 23 7 11 37 7 11 37 7 11 37 12 15 24 12 15 24 12 15 24 19 20 21 19 20 21 19 20 21 7 31 7 31 7 31 13 14 25 13 14 25 13 14 25 27 28 29 27 28 29 27 28 29 6 30 6 30 6 30 38 38 38 5 30 5 30 3 15 24 3 15 24 3 15 24 16 32 39 16 32 39 16 32 39 2 17 23 2 17 23 2 17 23 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 22 22 22 36 36 36</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">462</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">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">462</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1564.1656330908</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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 13 out of a maximum of 252</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="120">0.00141 0.00245 0.00277 0.00434 0.00554 0.00642 0.00717 0.01038 0.01074 0.01128 0.01327 0.01527 0.01826 0.02050 0.02519 0.02907 0.03090 0.03372 0.03614 0.03925 0.04214 0.04338 0.04472 0.04661 0.04777 0.04857 0.04963 0.05060 0.05211 0.05285 0.05408 0.05449 0.05462 0.05494 0.05536 0.05627 0.05831 0.05850 0.05979 0.06417 0.06785 0.07128 0.07677 0.07853 0.08323 0.08641 0.08720 0.08923 0.08967 0.09540 0.10033 0.10562 0.11074 0.11456 0.11679 0.12158 0.12765 0.13845 0.14159 0.15768 0.15886 0.15972 0.15995 0.15999 0.16005 0.16011 0.16035 0.16229 0.16501 0.16671 0.16906 0.18344 0.18747 0.19453 0.21101 0.22760 0.23104 0.23529 0.24595 0.24953 0.25230 0.26165 0.26457 0.27029 0.27803 0.28058 0.28760 0.29089 0.29567 0.29886 0.30423 0.32822 0.33428 0.33822 0.33908 0.34096 0.34103 0.34150 0.34175 0.34197 0.34242 0.34264 0.34320 0.34440 0.34487 0.34537 0.34653 0.34838 0.34862 0.34973 0.35061 0.35629 0.38258 0.39932 0.41215 0.44405 0.53363 0.54153 0.55359 0.56439</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-4.07080107e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="282">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 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 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</array>
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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">0.000024 0.000003 0.001442 0.000174</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.032609e-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="44">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
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<atom elementType="H" id="a33" x3="2.128171" y3="1.83442" z3="0.24235">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="3.547834" y3="0.840433" z3="0.586015">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.039617" y3="0.98526" z3="-1.433834">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.568179" y3="1.785032" z3="-1.554178">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.228171" y3="-1.426799" z3="-1.416932">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-1.728922" y3="-2.263805" z3="-1.377749">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.628901" y3="-1.554131" z3="-0.166685">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.055545" y3="-1.437573" z3="-1.166501">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.45699" y3="-1.666934" z3="0.542884">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.044154" y3="-2.475173" z3="-0.164603">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4725,1.4593,1.4653;-.2079,-.0669,1.6446;-.6205,-.9059,.3904;-.8352,1.8975,.0145;-2.1132,-.855,-.1002;-2.3256,1.6619,-.1381;-2.8655,.4468,-.1593;-1.283,1.7834,2.1254;.4157,2.009,1.7964;-.6932,-.4245,2.5595;-2.6752,-1.4863,.6112;-.0679,1.0719,-1.0743;-.7474,.9274,-1.9183;.4187,-.3233,-.6164;1.7785,-.3154,.1875;1.3253,-.2982,1.6865;1.5863,-1.2348,2.1859;-.387,-2.405,.7167;-1.1934,-2.7439,1.3811;.5519,-2.5784,1.2409;-.3915,-3.1729,-.503;-.4537,-4.109,-.2704;1.8253,.49,2.2594;.5153,-.9589,-1.4987;.7785,1.6423,-1.4601;-.5394,3.3954,-.1613;-1.0841,3.9952,.5772;.5291,3.6017,-.041;-.8383,3.7369,-1.1589;-3.9425,.33,-.267;-2.9706,2.5389,-.1867;2.6579,.9208,-.0581;2.1282,1.8344,.2424;3.5478,.8404,.586;3.0396,.9853,-1.4338;3.5682,1.785,-1.5542;-2.2282,-1.4268,-1.4169;-1.7289,-2.2638,-1.3777;2.6289,-1.5541,-.1667;3.0555,-1.4376,-1.1665;3.457,-1.6669,.5429;2.0442,-2.4752,-.1646;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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2.556078 2.986583 3.836115 2.533061 4.498199 6.413960 7.225073 6.264143 6.920007 6.612045 7.091512 3.452659 4.329580 3.717220 3.817917 4.733172 4.573858 3.968942 1.090987 1.761626 1.774794 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.472464" y3="1.459335" z3="1.465322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.20794" y3="-0.066911" z3="1.644551">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.620538" y3="-0.905896" z3="0.390375">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.835219" y3="1.897493" z3="0.014455">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.113187" y3="-0.854959" z3="-0.100223">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.325637" y3="1.661868" z3="-0.138091">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="H" id="a9" x3="0.415672" y3="2.00897" z3="1.796365">
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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>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a21" x3="-0.391464" y3="-3.172887" z3="-0.502968">
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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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</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4725,1.4593,1.4653;-.2079,-.0669,1.6446;-.6205,-.9059,.3904;-.8352,1.8975,.0145;-2.1132,-.855,-.1002;-2.3256,1.6619,-.1381;-2.8655,.4468,-.1593;-1.283,1.7834,2.1254;.4157,2.009,1.7964;-.6932,-.4245,2.5595;-2.6752,-1.4863,.6112;-.0679,1.0719,-1.0743;-.7474,.9274,-1.9183;.4187,-.3233,-.6164;1.7785,-.3154,.1875;1.3253,-.2982,1.6865;1.5863,-1.2348,2.1859;-.387,-2.405,.7167;-1.1934,-2.7439,1.3811;.5519,-2.5784,1.2409;-.3915,-3.1729,-.503;-.4537,-4.109,-.2704;1.8253,.49,2.2594;.5153,-.9589,-1.4987;.7785,1.6423,-1.4601;-.5394,3.3954,-.1613;-1.0841,3.9952,.5772;.5291,3.6017,-.041;-.8383,3.7369,-1.1589;-3.9425,.33,-.267;-2.9706,2.5389,-.1867;2.6579,.9208,-.0581;2.1282,1.8344,.2424;3.5478,.8404,.586;3.0396,.9853,-1.4338;3.5682,1.785,-1.5542;-2.2282,-1.4268,-1.4169;-1.7289,-2.2638,-1.3777;2.6289,-1.5541,-.1667;3.0555,-1.4376,-1.1665;3.457,-1.6669,.5429;2.0442,-2.4752,-.1646;</scalar>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5317043 0.4879146 0.3328944</array>
</module>
</module>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
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</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.36297" y3="1.48756" z3="1.462594">
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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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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.520144" y3="-1.736783" z3="-0.171059">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.916598" y3="-1.675994" z3="-1.188474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.36443" y3="-1.879282" z3="0.514376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="1.884828" y3="-2.622081" z3="-0.118642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.363,1.4876,1.4626;-.2109,-.055,1.6364;-.6823,-.8603,.378;-.6937,1.957,.0132;-2.1738,-.6955,-.0916;-2.1967,1.8305,-.1407;-2.8272,.657,-.1589;-1.1456,1.8686,2.1261;.5651,1.9683,1.7909;-.7235,-.3801,2.5487;-2.7733,-1.2801,.6256;.0166,1.0822,-1.0766;-.6612,.9987,-1.9306;.3993,-.349,-.6261;1.7564,-.4415,.1812;1.3018,-.3974,1.6804;1.494,-1.353,2.1756;-.562,-2.3716,.7136;-1.3757,-2.6397,1.3997;.3739,-2.6195,1.2093;-.6656,-3.1561,-.4965;-.7775,-4.0863,-.2588;1.8555,.3511,2.2572;.457,-.9842,-1.5128;.9042,1.5956,-1.4494;-.2924,3.432,-.1564;-.7954,4.0647,.5847;.7881,3.5618,-.0339;-.5658,3.7967,-1.1536;-3.9106,.621,-.2596;-2.777,2.7517,-.1926;2.7265,.729,-.05;2.2638,1.6818,.2329;3.6004,.5829,.6013;3.1439,.7702,-1.4239;3.7544,1.5105,-1.5369;-2.3653,-1.2756,-1.4058;-1.933,-2.1498,-1.3855;2.5201,-1.7368,-.1711;2.9166,-1.676,-1.1885;3.3644,-1.8793,.5144;1.8848,-2.6221,-.1186;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5305780 0.4836829 0.3296885</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 1 1 1 1 6 1 6 6 6 1 6 1 1 8 1 1 1 1 6 1 1 1 1 1 6 1 1 8 1 8 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129525 0.000037123 0.000434885</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378319 0.000290040 0.000444511</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000674346 -0.000270452 -0.000991913</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005707 0.000335134 -0.000127730</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335259 0.004066715 0.005454293</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001648319 0.002632338 0.000282974</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001786505 -0.002632775 -0.000554750</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129056 -0.000002539 0.000117613</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000092131 -0.000005777 -0.000217569</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092147 -0.000086141 0.000075747</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000097979 -0.000129662 -0.001705706</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227326 -0.000366855 0.000234099</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000266846 0.000364002 -0.000527257</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000255865 0.000184980 -0.000149124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285596 -0.000315671 0.000210778</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000163508 -0.000122759 0.000119907</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000090356 -0.000164236 -0.000027853</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000685297 0.002729468 0.003353988</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000107106 -0.000402664 -0.000789607</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255848 -0.000270707 -0.000778065</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940550 -0.002814539 0.000267745</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000049569 -0.000736541 -0.001299807</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021783 0.000201685 0.000043920</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000553217 0.000186909 -0.000313632</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619579 0.000373241 0.000137298</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000034399 0.000396287 0.000030028</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209464 0.000095602 0.000290270</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000213817 -0.000025321 0.000049521</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127609 0.000019597 -0.000376924</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188176 0.000069408 0.000329685</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208475 0.000065013 -0.000060268</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276942 -0.001386956 0.005410632</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000452746 -0.000183916 -0.001310835</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001443 -0.000078783 -0.001276682</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002634167 0.002702858 -0.001446551</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000462977 -0.000241710 -0.001800718</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842933 -0.002927900 -0.001017115</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125436 -0.001044546 -0.002669325</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000282075 -0.000046345 -0.000106097</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013111 -0.000558753 -0.000380711</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000179750 0.000069295 0.000306427</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000244906 -0.000004149 0.000333914</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.005454293</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001214391</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-811.790521594</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT12766S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-24T16:15:14.000</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="42">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.553384 0.082030 -1.190286 0.354584 0.480299 -0.184329 -0.082824 0.147888 0.134882 0.131700 0.103355 -0.592339 0.158061 0.301725 -0.156454 -0.421016 0.146184 0.358031 0.142735 0.138244 -0.577578 0.407428 0.138458 0.142473 0.159837 -0.375064 0.152974 0.147225 0.157027 0.128589 0.132276 -0.086219 0.138160 0.137917 -0.574761 0.391001 -0.561222 0.406861 -0.427490 0.162053 0.146077 0.154893</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="69">-19.17589 -19.16061 -19.14471 -10.24101 -10.23833 -10.23193 -10.20550 -10.20028 -10.19902 -10.19588 -10.18688 -10.18623 -10.18266 -10.18229 -10.18114 -10.17589 -10.17352 -10.16975 -1.04113 -1.02521 -1.00905 -0.87293 -0.82062 -0.78149 -0.76316 -0.74751 -0.71204 -0.68058 -0.67753 -0.66707 -0.63665 -0.60922 -0.59625 -0.55003 -0.53322 -0.52729 -0.51981 -0.50925 -0.49249 -0.48561 -0.47626 -0.46404 -0.45226 -0.43809 -0.43046 -0.42809 -0.41671 -0.40307 -0.39828 -0.39301 -0.38711 -0.38440 -0.38065 -0.37402 -0.37247 -0.36495 -0.34963 -0.34001 -0.33255 -0.31564 -0.31413 -0.31314 -0.30202 -0.29774 -0.29440 -0.28340 -0.28012 -0.26790 -0.24947</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="393">-0.00676 -0.00001 0.00708 0.01001 0.01533 0.02331 0.02803 0.03152 0.03575 0.04008 0.04975 0.05427 0.05763 0.06224 0.06860 0.07036 0.07515 0.07999 0.08599 0.09038 0.09894 0.09999 0.10203 0.10440 0.10960 0.11149 0.11620 0.12131 0.12801 0.13565 0.13825 0.14421 0.14552 0.14846 0.15001 0.15555 0.15810 0.16354 0.16603 0.16958 0.17442 0.17528 0.17935 0.18089 0.18584 0.18901 0.19238 0.19394 0.19785 0.19942 0.20306 0.20621 0.20702 0.21419 0.21632 0.21971 0.22379 0.22789 0.22884 0.22975 0.23178 0.23717 0.24102 0.24479 0.24922 0.25229 0.25623 0.25864 0.25883 0.26433 0.26762 0.27066 0.27512 0.27955 0.28122 0.28562 0.28779 0.29525 0.29716 0.29945 0.30838 0.30902 0.31357 0.32108 0.32258 0.32724 0.33212 0.33890 0.34121 0.34550 0.35151 0.35257 0.35942 0.36545 0.37297 0.38103 0.38570 0.39133 0.39635 0.39780 0.40010 0.41330 0.42226 0.42293 0.43121 0.43376 0.44138 0.45419 0.45638 0.47261 0.47961 0.48495 0.49374 0.50300 0.52761 0.53579 0.55639 0.65385 0.66182 0.67351 0.68991 0.69104 0.69864 0.70920 0.72061 0.73197 0.74216 0.74820 0.75548 0.75868 0.76359 0.77106 0.77559 0.78509 0.78929 0.79891 0.80954 0.81009 0.82394 0.82971 0.83411 0.84326 0.86216 0.88609 0.89271 0.89676 0.90021 0.90751 0.91926 0.92933 0.93624 0.95134 0.95692 0.97058 0.98314 0.99466 0.99857 1.00675 1.01067 1.02561 1.03434 1.04292 1.04811 1.05608 1.06040 1.06934 1.07205 1.08341 1.08949 1.09772 1.10804 1.12174 1.12984 1.14212 1.14766 1.15903 1.17070 1.17753 1.17898 1.18868 1.19869 1.20297 1.22439 1.22702 1.24007 1.25310 1.27600 1.28149 1.29556 1.31066 1.31683 1.32032 1.34331 1.34564 1.35979 1.37245 1.39235 1.40482 1.40721 1.42488 1.43997 1.44767 1.47467 1.48425 1.49613 1.52730 1.53291 1.54950 1.55930 1.57661 1.59002 1.60183 1.60929 1.63799 1.65239 1.66791 1.67783 1.68655 1.70099 1.72026 1.73090 1.74177 1.75295 1.75735 1.77084 1.77633 1.79624 1.79940 1.80675 1.83241 1.84280 1.84706 1.86002 1.86950 1.87573 1.88732 1.90871 1.91246 1.92256 1.93657 1.94111 1.94476 1.95234 1.95816 1.96550 1.97493 1.98754 1.99844 2.00472 2.02090 2.02694 2.03365 2.03779 2.05176 2.05494 2.05977 2.07358 2.08798 2.09640 2.10688 2.11670 2.12499 2.13000 2.13890 2.14743 2.16108 2.17501 2.19038 2.20077 2.20670 2.22877 2.23343 2.25674 2.26305 2.27800 2.28723 2.31276 2.31523 2.32732 2.34653 2.36706 2.37369 2.39435 2.40140 2.40553 2.42126 2.43191 2.44346 2.45225 2.46114 2.47910 2.48958 2.49869 2.50796 2.51290 2.52430 2.54079 2.55007 2.55208 2.57048 2.59313 2.60377 2.61446 2.62499 2.63747 2.64227 2.65414 2.66996 2.67420 2.68043 2.68607 2.70229 2.70717 2.72615 2.73122 2.73543 2.73990 2.74536 2.77059 2.77345 2.78588 2.78722 2.79900 2.80939 2.82277 2.83201 2.83844 2.85269 2.86097 2.86863 2.87639 2.88552 2.90200 2.90813 2.91424 2.92272 2.93537 2.94240 2.95654 2.97329 2.98749 3.00335 3.01850 3.03901 3.05510 3.08861 3.10815 3.12651 3.17191 3.18111 3.21077 3.29656 3.31220 3.35175 3.37529 3.38610 3.38994 3.39664 3.40378 3.45451 3.46975 3.48074 3.49417 3.49859 3.51255 3.53185 3.53789 3.55591 3.56340 3.57969 3.58421 3.58604 3.61130 3.63978 3.65684 4.37701 4.46510 4.47787 4.50700 4.53833 4.54290 4.56035 4.58766 4.63975 4.68911 4.70527 4.73692 4.79146 4.86479 4.87860 4.92114 5.03554 5.14798</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.550094 0.092961 -1.200351 0.343386 0.457768 -0.191375 -0.077409 0.148350 0.135279 0.132403 0.105232 -0.582239 0.157093 0.270116 -0.136801 -0.431774 0.147345 0.397912 0.143693 0.136507 -0.580536 0.408138 0.139087 0.140754 0.159220 -0.374911 0.153475 0.147175 0.157445 0.129497 0.132725 -0.084825 0.138013 0.138892 -0.580156 0.391025 -0.561313 0.405080 -0.417774 0.163298 0.146354 0.151330</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">2.5305 -0.3986 5.3026</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.8890</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.6770 -94.1619 -118.9389</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9899 -4.1647 -6.6587</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7511 14.7640 -10.0130 6.9899 -4.1647 -6.6587</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">47.5635 -75.9413 3.3858 -4.0198 26.3871 18.4078 10.2968 -3.3646 2.7619 -0.0189</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2214.5661 -1786.1855 -806.6935 119.7201 -64.9242 121.8498 -20.9718 -24.0176 -2.1729 -674.3699 -559.4637 -478.0204 -54.0519 -23.0839 19.3813</array>
</list>
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<property dictRef="cc:virtualorbs">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4743,1.4566,1.4618;-.2093,-.0705,1.6365;-.6196,-.909,.3784;-.8381,1.8997,.012;-2.1189,-.8546,-.092;-2.3276,1.6629,-.1424;-2.8701,.4462,-.1603;-1.2832,1.7794,2.1248;.4157,2.0044,1.7903;-.697,-.432,2.5488;-2.6742,-1.4813,.6253;-.0648,1.0789,-1.077;-.7342,.9453,-1.9313;.4219,-.3201,-.6255;1.7818,-.3121,.1824;1.3245,-.3008,1.6813;1.5862,-1.2393,2.1771;-.3887,-2.4072,.7149;-1.1807,-2.734,1.4008;.5627,-2.5853,1.2112;-.4337,-3.1978,-.4948;-.477,-4.1336,-.2566;1.8213,.4868,2.258;.5266,-.9497,-1.5118;.7828,1.656,-1.4498;-.5462,3.4001,-.1583;-1.0948,3.9945,.5823;.5218,3.6091,-.0354;-.8453,3.7431,-1.1558;-3.9478,.3305,-.2615;-2.974,2.5389,-.1952;2.6633,.9265,-.0491;2.1316,1.8428,.2331;3.5452,.8454,.6027;3.0772,.9976,-1.4228;3.6316,1.7807,-1.5359;-2.2667,-1.4478,-1.4059;-1.7712,-2.2879,-1.385;2.6389,-1.5478,-.1688;3.0303,-1.4586,-1.1861;3.491,-1.6275,.5171;2.0704,-2.4774,-.1162;</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-EXP-3-13</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">ASR04</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title</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:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</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">RB3LYP/6-31+G(d,p)</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="C" id="a1" x3="-0.474341" y3="1.456582" z3="1.461794">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.209309" y3="-0.070546" z3="1.636525">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.619648" y3="-0.908968" z3="0.378379">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.838071" y3="1.899673" z3="0.012027">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.118948" y3="-0.854606" z3="-0.091979">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.327595" y3="1.662861" z3="-0.142435">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-2.870063" y3="0.446215" z3="-0.160276">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-1.283187" y3="1.779379" z3="2.124754">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.415723" y3="2.004427" z3="1.790251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.697021" y3="-0.431962" z3="2.548792">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="-2.674185" y3="-1.481327" z3="0.625294">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.064814" y3="1.078946" z3="-1.076964">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-0.734212" y3="0.945327" z3="-1.931297">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.421898" y3="-0.32008" z3="-0.625519">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.781815" y3="-0.312064" z3="0.182389">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.324466" y3="-0.300757" z3="1.681343">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="1.586164" y3="-1.239302" z3="2.177143">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-0.388666" y3="-2.407179" z3="0.714862">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-1.180699" y3="-2.734043" z3="1.400783">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.562734" y3="-2.58531" z3="1.211162">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a21" x3="-0.433712" y3="-3.197803" z3="-0.494836">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-0.477029" y3="-4.133624" z3="-0.256619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="1.821306" y3="0.486815" z3="2.258038">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="0.526594" y3="-0.949724" z3="-1.511832">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="0.782834" y3="1.656012" z3="-1.449766">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-0.546181" y3="3.400053" z3="-0.158304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-1.094785" y3="3.994469" z3="0.58231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.521772" y3="3.609089" z3="-0.035389">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.845259" y3="3.74313" z3="-1.155802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.947803" y3="0.330529" z3="-0.261451">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-2.973996" y3="2.538898" z3="-0.195187">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="2.663299" y3="0.926539" z3="-0.049076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="2.131574" y3="1.842822" z3="0.233091">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="3.545231" y3="0.845424" z3="0.602699">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.077187" y3="0.997567" z3="-1.42277">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.631616" y3="1.780709" z3="-1.53594">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.266705" y3="-1.447831" z3="-1.40594">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-1.771248" y3="-2.287931" z3="-1.38496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.638878" y3="-1.547838" z3="-0.168814">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.030265" y3="-1.458591" z3="-1.186092">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.491037" y3="-1.627492" z3="0.517063">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.070372" y3="-2.477436" z3="-0.116173">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4743,1.4566,1.4618;-.2093,-.0705,1.6365;-.6196,-.909,.3784;-.8381,1.8997,.012;-2.1189,-.8546,-.092;-2.3276,1.6629,-.1424;-2.8701,.4462,-.1603;-1.2832,1.7794,2.1248;.4157,2.0044,1.7903;-.697,-.432,2.5488;-2.6742,-1.4813,.6253;-.0648,1.0789,-1.077;-.7342,.9453,-1.9313;.4219,-.3201,-.6255;1.7818,-.3121,.1824;1.3245,-.3008,1.6813;1.5862,-1.2393,2.1771;-.3887,-2.4072,.7149;-1.1807,-2.734,1.4008;.5627,-2.5853,1.2112;-.4337,-3.1978,-.4948;-.477,-4.1336,-.2566;1.8213,.4868,2.258;.5266,-.9497,-1.5118;.7828,1.656,-1.4498;-.5462,3.4001,-.1583;-1.0948,3.9945,.5823;.5218,3.6091,-.0354;-.8453,3.7431,-1.1558;-3.9478,.3305,-.2615;-2.974,2.5389,-.1952;2.6633,.9265,-.0491;2.1316,1.8428,.2331;3.5452,.8454,.6027;3.0772,.9976,-1.4228;3.6316,1.7807,-1.5359;-2.2667,-1.4478,-1.4059;-1.7712,-2.2879,-1.385;2.6389,-1.5478,-.1688;3.0303,-1.4586,-1.1861;3.491,-1.6275,.5171;2.0704,-2.4774,-.1162;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 8 9 3 10 16 5 14 18 6 12 26 7 11 37 7 31 30 13 14 25 15 24 16 32 39 17 23 19 20 21 22 27 28 29 33 34 35 36 38 40 41 42</array>
<array dataType="xsd:double" dictRef="cc:distance" size="44">1.5598 1.559 1.0945 1.0956 1.5666 1.0958 1.5516 1.5723 1.5619 1.5528 1.5161 1.5676 1.538 1.5037 1.1025 1.4492 1.3322 1.09 1.0886 1.0935 1.5485 1.0911 1.5818 1.0922 1.5672 1.5378 1.5444 1.0932 1.0953 1.0976 1.0878 1.4458 0.9666 1.0967 1.0951 1.0964 1.0963 1.0996 1.4364 0.9662 0.9755 1.0936 1.0968 1.0909</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="87">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 5 5 14 1 1 1 6 6 12 3 3 3 7 7 11 4 4 7 5 5 6 4 4 4 13 13 14 3 3 3 12 12 15 14 14 14 16 16 32 2 2 2 15 15 17 3 3 3 19 19 20 18 4 4 4 27 27 28 15 15 15 33 33 34 32 5 15 15 15 40 40 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 26 26 26 26 26 26 32 32 32 32 32 32 35 37 39 39 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 9 8 9 9 3 10 16 10 16 16 5 14 18 14 18 18 6 12 26 12 26 26 7 11 37 11 37 37 7 31 31 6 30 30 13 14 25 14 25 25 12 15 24 15 24 24 16 32 39 32 39 39 15 17 23 17 23 23 19 20 21 20 21 21 22 27 28 29 28 29 29 33 34 35 34 35 35 36 38 40 41 42 41 42 42</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">114.9664 110.2714 108.5399 107.8808 109.0401 105.7424 112.924 109.911 108.4492 112.0559 101.6956 111.5299 118.1328 98.0329 107.6606 115.5046 103.8883 113.8203 106.2344 112.4652 109.6322 109.3942 109.1205 109.8891 121.3213 105.4235 110.7508 105.6494 105.1895 107.8077 122.9603 117.5181 119.4631 125.8768 114.0049 120.0929 107.7428 115.1835 110.1004 108.0451 105.8574 109.4665 108.5677 104.2963 111.6013 114.4899 108.3232 109.5706 103.748 114.8354 110.9105 107.7842 112.6581 106.9877 105.1836 112.1543 110.9112 110.9597 112.1107 105.6602 108.386 112.7664 109.9781 107.2932 109.7273 108.6292 108.9413 111.04 111.0302 110.7472 107.9722 107.9583 107.9621 110.8808 108.1259 110.4223 107.3427 110.1545 109.8393 108.5078 106.3336 110.1725 110.3092 112.4375 108.033 107.5131 108.2298</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="151">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="151">4 4 4 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 16 16 16 1 1 1 3 3 3 10 10 10 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 14 14 14 1 1 12 12 26 26 1 1 1 6 6 6 26 26 26 1 1 1 6 6 6 12 12 12 3 3 11 11 37 37 3 7 11 4 4 31 31 4 4 4 13 13 13 25 25 25 3 3 3 12 12 12 24 24 24 14 14 14 32 32 32 39 39 39 14 14 14 16 16 16 39 39 39 14 14 14 16 16 16 32 32 32 3 19 20 15 33 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="151">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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="151">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 7 7 7 7 7 7 37 37 37 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 32 32 32 32 32 32 32 32 32 39 39 39 39 39 39 39 39 39 21 21 21 35 35 35</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="151">3 10 16 3 10 16 3 10 16 6 12 26 6 12 26 6 12 26 5 14 18 5 14 18 5 14 18 15 17 23 15 17 23 15 17 23 7 11 37 7 11 37 7 11 37 12 15 24 12 15 24 12 15 24 19 20 21 19 20 21 19 20 21 7 31 7 31 7 31 13 14 25 13 14 25 13 14 25 27 28 29 27 28 29 27 28 29 6 30 6 30 6 30 38 38 38 5 30 5 30 3 15 24 3 15 24 3 15 24 16 32 39 16 32 39 16 32 39 2 17 23 2 17 23 2 17 23 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 22 22 22 36 36 36</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="151">-10.7717 -136.7031 101.1356 111.4375 -14.4939 -136.6552 -133.1631 100.9055 -21.2558 83.8943 -35.7532 -158.3254 -39.5955 -159.2429 78.1849 -153.984 86.3686 -36.2037 -59.4324 65.218 -176.5543 65.3393 -170.0104 -51.7826 -175.4363 -50.7859 67.4418 -81.6226 157.6672 39.7905 37.6116 -83.0986 159.0247 157.2091 36.4989 -81.3778 44.1228 -75.5765 168.0779 -71.3866 168.9142 52.5686 163.2393 43.54 -72.8055 -76.9746 45.4962 163.7049 49.5332 172.004 -69.7873 169.6211 -67.9082 50.3006 74.0032 -44.6308 -166.0423 -52.0449 -170.6788 67.9096 -178.4871 62.879 -58.5326 -67.8139 109.3853 53.8167 -128.984 174.0665 -8.7342 144.681 24.0274 -100.3208 26.8869 -93.7667 141.8851 -92.8916 146.4548 22.1066 -57.0715 63.0662 -177.0036 58.8934 179.0311 -61.0387 178.8385 -61.0238 58.9065 16.0041 -165.8427 135.5931 -46.2538 -110.5065 67.6466 46.286 179.0427 -68.5748 -2.7041 179.2459 -179.8512 2.0988 33.717 -82.3397 155.0723 -86.7714 157.1719 34.5839 158.3968 42.3401 -80.2478 -23.1726 -140.5415 98.0278 95.3277 -22.0412 -143.4719 -142.763 99.8681 -21.5626 -8.928 112.5645 -129.5549 113.2519 -125.2556 -7.3751 -128.9478 -7.4553 110.4253 59.4503 176.8747 -62.9305 -55.6032 61.8212 -177.984 -177.0033 -59.579 60.6158 70.6811 -170.1345 -49.2232 -173.5221 -54.3378 66.5736 -55.2535 63.9309 -175.1577 -168.1271 -48.9901 68.0194 -179.6972 57.4968 -60.5367</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="151">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="120">0.00154 0.00205 0.00226 0.00300 0.00406 0.00510 0.00558 0.00657 0.00967 0.01098 0.01139 0.01413 0.01755 0.01977 0.02420 0.02618 0.02912 0.03134 0.03357 0.03856 0.03976 0.04040 0.04066 0.04140 0.04223 0.04457 0.04476 0.04600 0.04648 0.04671 0.04776 0.04900 0.04931 0.04955 0.05239 0.05485 0.05828 0.06035 0.06236 0.06292 0.06757 0.06926 0.07155 0.07293 0.07312 0.07563 0.08018 0.08139 0.08510 0.08979 0.09528 0.09962 0.10135 0.10234 0.10508 0.11526 0.11890 0.12120 0.12188 0.12392 0.12576 0.13780 0.14003 0.14610 0.14935 0.15151 0.15383 0.15623 0.15761 0.15950 0.16426 0.17318 0.18443 0.18551 0.19850 0.20062 0.21316 0.22369 0.22698 0.23223 0.23959 0.24310 0.24674 0.25122 0.26724 0.27365 0.28198 0.28793 0.29133 0.30179 0.30590 0.31002 0.31101 0.31804 0.32606 0.32776 0.33000 0.33178 0.33211 0.33327 0.33392 0.33496 0.33644 0.33688 0.33951 0.34095 0.34132 0.34259 0.34848 0.34957 0.35232 0.35246 0.35586 0.36042 0.36463 0.45691 0.47947 0.52660 0.52829 0.58082</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 73.63 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">0.00043231 0.00000046</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000002</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="282">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 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 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</array>
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</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>
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-5.283892e-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">6-31+G(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">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
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<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">462</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">462</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1560.5292520708</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="903">0.000000 1.559774 0.000000 2.605903 1.566608 0.000000 1.558991 2.629848 2.840843 0.000000 3.234275 2.692433 1.572289 3.039328 0.000000 2.459807 3.264434 3.130916 1.516119 2.526602 0.000000 3.064545 3.251945 2.681611 2.504240 1.503653 1.332223 0.000000 1.094507 2.194039 3.273732 2.162455 3.542638 2.498902 3.084942 0.000000 1.095551 2.172513 3.399007 2.178314 4.259274 3.373090 4.126617 1.746091 0.000000 2.190377 1.095772 2.223559 3.448419 3.028890 3.780179 3.582228 2.326678 2.783806 0.000000 3.764353 3.014714 2.147017 3.895968 1.102518 3.255065 2.090671 3.849086 4.801576 2.951303 0.000000 2.599156 2.950463 2.525405 1.567616 2.988024 2.516839 3.018292 3.496575 3.050959 3.978522 4.032554 0.000000 3.441218 3.746582 2.964143 2.167504 2.922387 2.500750 2.819129 4.177149 4.036579 4.687165 4.023469 1.093542 0.000000 2.883860 2.361680 1.561864 2.630835 2.650714 3.424198 3.411842 3.857336 3.352509 3.367603 3.535358 1.548537 2.154740 0.000000 3.139303 2.477381 2.482283 3.432872 3.947858 4.570896 4.725714 4.188216 3.133299 3.429120 4.628096 2.632664 3.518394 1.581819 0.000000 2.524311 1.551603 2.418102 3.507859 3.912610 4.529846 4.641508 3.365031 2.480231 2.203654 4.300952 3.382593 4.340743 2.477219 1.567213 0.000000 3.467736 2.209521 2.865358 4.518607 4.361738 5.396341 5.306830 4.165136 3.470071 2.450072 4.540637 4.323102 5.199618 3.171024 2.208414 1.093239 0.000000 3.936229 2.518231 1.552807 4.386903 2.460762 4.589077 3.881372 4.507243 4.611483 2.712908 2.467553 3.933013 4.284958 2.609525 3.063335 2.882000 2.720691 0.000000 4.250177 2.844888 2.165869 4.849470 2.577001 4.798922 3.924907 4.572267 5.015311 2.617527 2.097899 4.682234 4.983962 3.535737 4.015838 3.503634 3.239216 1.097563 0.000000 4.180339 2.664774 2.213973 4.849253 3.447453 5.313490 4.780698 4.826240 4.628460 2.830750 3.469822 4.365330 4.901277 2.919674 2.777080 2.453668 1.947374 1.087753 1.760011 0.000000 5.049094 3.791146 2.456794 5.138548 2.914255 5.228482 4.396202 5.688251 5.745116 4.121028 3.036560 4.331921 4.395367 3.005068 3.700632 4.027383 3.880089 1.445850 2.089601 2.068449 0.000000 5.848364 4.490464 3.289676 6.050058 3.670826 6.085792 5.168251 6.425297 6.531643 4.649842 3.555270 5.292805 5.354105 3.935388 4.460877 4.657462 4.307791 1.982976 2.280561 2.373345 0.966636 0.000000 2.616189 2.195524 3.382245 3.756730 4.779915 4.935456 5.278146 3.365466 2.120763 2.696416 5.171931 3.876893 4.928634 3.305195 2.224429 1.095306 1.743936 3.954816 4.485627 3.481077 5.122482 5.740583 0.000000 3.954065 3.350621 2.210980 3.507638 3.003985 4.104539 3.913135 4.893677 4.432049 4.272468 3.885215 2.157401 2.314477 1.092229 2.202856 3.354717 3.849036 2.814257 3.818635 3.176656 2.647702 3.566517 4.236961 0.000000 3.177648 3.672948 3.447926 2.196257 4.070274 3.374008 4.058331 4.130479 3.279310 4.747428 5.108791 1.091097 1.743093 2.171312 2.745035 3.731776 4.709846 4.750532 5.590499 5.011765 5.094251 6.044067 4.024084 2.619040 0.000000 2.531197 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3.608650 3.493914 2.185859 2.101035 1.088644 3.859187 5.104094 4.364224 2.385633 4.037672 3.673355 4.432847 5.782599 5.654184 6.247872 4.595182 4.451010 5.569170 4.985221 5.654641 6.297211 4.818998 5.054496 4.582973 4.719756 5.547717 4.698030 0.000000 3.188302 4.219937 4.214228 2.239134 3.501090 1.089982 2.095554 2.969483 3.964571 4.641126 4.114035 3.372289 3.251182 4.459937 5.557724 5.482863 6.379483 5.654715 5.793699 6.383086 6.281128 7.124688 5.764051 5.114507 4.057984 2.576283 2.500924 3.659404 2.627637 2.414453 0.000000 3.522564 3.476680 3.785439 3.634600 5.103352 5.045780 5.555283 4.585588 3.097832 4.459394 5.894177 2.919311 3.884094 2.628730 1.537768 2.508601 3.287422 4.583860 5.502570 4.281782 5.176908 5.959026 2.495012 3.197737 2.455648 4.053512 4.892242 3.432550 4.633358 6.641310 5.865164 0.000000 2.906834 3.333218 3.893929 2.978405 5.044673 4.478571 5.207842 3.904230 2.322716 4.305585 5.856544 2.669058 3.701730 2.887619 2.183675 2.709942 3.684603 4.964497 5.769086 4.798565 5.702496 6.539307 2.456711 3.663199 2.164719 3.122264 3.893704 2.404839 3.794962 6.284142 5.170570 1.096322 0.000000 4.155540 4.000546 4.524868 4.546831 5.954460 5.976077 6.472827 5.148062 3.542229 4.838977 6.640437 3.988511 4.974409 3.552762 2.150831 2.721948 3.265410 5.105640 5.981968 4.586442 5.777910 6.458167 2.416747 4.099507 3.535604 4.883124 5.607730 4.145637 5.546659 7.560253 6.782684 1.099634 1.769134 0.000000 4.598343 4.615323 4.532726 4.266343 5.674625 5.594062 6.104724 5.675299 4.291930 5.662288 6.589215 3.162020 3.845528 3.069586 2.443289 3.793836 4.492895 5.307910 6.326687 5.108530 5.548748 6.349920 3.922557 3.210202 2.387118 4.527649 5.514264 3.908327 4.795307 7.151510 6.363920 1.436448 2.085789 2.084403 0.000000 5.094149 5.314545 5.382586 4.731645 6.488366 6.121106 6.778286 6.128293 4.632016 6.349650 7.421249 3.790346 4.462581 3.942648 3.279348 4.472846 5.204933 6.226331 7.222584 6.002227 6.511250 7.314162 4.398370 4.134853 2.852812 4.687659 5.632636 3.907143 4.902858 7.821442 6.782816 1.969267 2.320228 2.335808 0.966184 0.000000 4.457811 3.922547 2.487360 3.906073 1.449221 3.358058 2.345874 4.883440 5.415638 4.374448 2.071973 3.367663 2.889938 3.018189 4.494804 4.872740 5.265602 2.990849 3.272834 4.018557 2.693023 3.425984 5.820602 2.839339 4.351488 5.293275 5.911443 5.935187 5.387871 2.701576 4.226132 5.637698 5.732336 6.562944 5.876855 6.725367 0.000000 4.879278 4.060274 2.517357 4.512031 1.961407 4.178773 3.191049 5.394378 5.769675 4.480289 2.346705 3.787168 3.439170 3.042874 4.357166 4.789000 5.006038 2.516944 2.882383 3.503678 1.846400 2.520862 5.820403 2.662138 4.699173 5.946312 6.617877 6.469477 6.106036 3.585526 5.114728 5.637607 5.908742 6.483336 5.856898 6.765174 0.975544 0.000000 4.623587 3.681550 3.365348 4.899716 4.808678 5.913978 5.858733 5.631467 4.625899 4.445085 5.372492 3.877458 4.549721 2.575067 1.544356 2.589589 2.589771 3.268850 4.296498 2.700195 3.502783 4.050047 3.270755 2.573554 3.917957 5.884414 6.724700 5.576185 6.411529 6.849907 6.943088 2.477393 3.451877 2.672902 2.871168 3.732799 5.060161 4.634217 0.000000 5.271793 4.515382 4.008930 5.260937 5.298705 6.288032 6.284461 6.328666 5.261838 5.375499 5.985180 4.003813 4.528294 2.900694 2.178507 3.531644 3.666724 4.025238 5.104011 3.620087 3.937237 4.507864 4.136207 2.575543 3.849834 6.119945 7.062516 5.770445 6.486795 7.262875 7.281001 2.667642 3.704193 2.962000 2.467981 3.313168 5.301541 4.876668 1.093619 0.000000 5.111580 4.167714 4.175313 5.606883 5.695631 6.716981 6.724778 6.081501 4.926398 4.805938 6.167904 4.744450 5.519656 3.526249 2.182612 2.794603 2.556384 3.962213 4.881653 3.158187 4.346662 4.756557 3.207692 3.655640 4.688729 6.483167 7.255375 6.045124 7.102501 7.731512 7.724168 2.743855 3.737895 2.474992 3.290162 3.981259 6.073039 5.634316 1.096789 1.772449 0.000000 4.943890 3.749936 3.152917 5.256859 4.492724 6.040270 5.740869 5.864179 5.143872 4.352524 4.904368 4.257933 4.782853 2.762442 2.204822 2.919824 2.650799 2.596618 3.596730 2.011573 2.633012 3.041699 3.806008 2.581670 4.530079 6.433739 7.238208 6.280962 6.948178 6.642606 7.114458 3.455881 4.334785 3.705858 3.846625 4.752371 4.640455 4.050158 1.090928 1.761865 1.772479 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.36297" y3="1.48756" z3="1.462594">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.2109" y3="-0.055023" z3="1.636395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.682334" y3="-0.860289" z3="0.3780">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.693748" y3="1.957015" z3="0.013232">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.173776" y3="-0.695538" z3="-0.091626">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.196721" y3="1.830484" z3="-0.140656">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-2.827211" y3="0.657042" z3="-0.158884">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-1.145599" y3="1.868601" z3="2.126104">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.565118" y3="1.968273" z3="1.790923">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.723482" y3="-0.380101" z3="2.5487">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="-2.773296" y3="-1.280126" z3="0.625577">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="0.016584" y3="1.08225" z3="-1.076554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-0.661196" y3="0.998705" z3="-1.930644">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.399273" y3="-0.349038" z3="-0.626076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.756443" y3="-0.441518" z3="0.181198">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.301808" y3="-0.397443" z3="1.680372">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="1.49398" y3="-1.352972" z3="2.175554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-0.562026" y3="-2.371619" z3="0.713583">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-1.37566" y3="-2.639729" z3="1.399704">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.37391" y3="-2.61952" z3="1.209343">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a21" x3="-0.665619" y3="-3.15611" z3="-0.496509">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-0.777545" y3="-4.086344" z3="-0.258766">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="1.855475" y3="0.351129" z3="2.257248">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="0.456995" y3="-0.98418" z3="-1.51277">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="0.904218" y3="1.595617" z3="-1.44945">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-0.29237" y3="3.431958" z3="-0.156445">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-0.79545" y3="4.064699" z3="0.58474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.788118" y3="3.561813" z3="-0.033921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.565832" y3="3.796663" z3="-1.15362">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.910585" y3="0.620994" z3="-0.259614">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-2.776962" y3="2.751721" z3="-0.192642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="2.726538" y3="0.729028" z3="-0.050028">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="2.263768" y3="1.681779" z3="0.232872">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="3.600395" y3="0.582902" z3="0.60129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.14394" y3="0.770193" z3="-1.423879">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.754419" y3="1.510499" z3="-1.536896">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.365328" y3="-1.275552" z3="-1.40583">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-1.932994" y3="-2.149829" z3="-1.385526">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.520144" y3="-1.736783" z3="-0.171059">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.916598" y3="-1.675994" z3="-1.188474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.36443" y3="-1.879282" z3="0.514376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="1.884828" y3="-2.622081" z3="-0.118642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.363,1.4876,1.4626;-.2109,-.055,1.6364;-.6823,-.8603,.378;-.6937,1.957,.0132;-2.1738,-.6955,-.0916;-2.1967,1.8305,-.1407;-2.8272,.657,-.1589;-1.1456,1.8686,2.1261;.5651,1.9683,1.7909;-.7235,-.3801,2.5487;-2.7733,-1.2801,.6256;.0166,1.0822,-1.0766;-.6612,.9987,-1.9306;.3993,-.349,-.6261;1.7564,-.4415,.1812;1.3018,-.3974,1.6804;1.494,-1.353,2.1756;-.562,-2.3716,.7136;-1.3757,-2.6397,1.3997;.3739,-2.6195,1.2093;-.6656,-3.1561,-.4965;-.7775,-4.0863,-.2588;1.8555,.3511,2.2572;.457,-.9842,-1.5128;.9042,1.5956,-1.4494;-.2924,3.432,-.1564;-.7954,4.0647,.5847;.7881,3.5618,-.0339;-.5658,3.7967,-1.1536;-3.9106,.621,-.2596;-2.777,2.7517,-.1926;2.7265,.729,-.05;2.2638,1.6818,.2329;3.6004,.5829,.6013;3.1439,.7702,-1.4239;3.7544,1.5105,-1.5369;-2.3653,-1.2756,-1.4058;-1.933,-2.1498,-1.3855;2.5201,-1.7368,-.1711;2.9166,-1.676,-1.1885;3.3644,-1.8793,.5144;1.8848,-2.6221,-.1186;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5305780 0.4836829 0.3296885</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">-811.790521594</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=111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  32.6130, EpsInf=   1.7657)</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   129 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  0 Test12= 2.71D-14 1.00D-09 XBig12= 1.37D+02 3.28D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   126 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  1 Test12= 2.71D-14 1.00D-09 XBig12= 1.11D+01 4.48D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  2 Test12= 2.71D-14 1.00D-09 XBig12= 1.06D-01 4.58D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  3 Test12= 2.71D-14 1.00D-09 XBig12= 3.25D-04 2.68D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  4 Test12= 2.71D-14 1.00D-09 XBig12= 6.01D-07 6.44D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  5 Test12= 2.71D-14 1.00D-09 XBig12= 6.59D-10 1.42D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  6 Test12= 2.71D-14 1.00D-09 XBig12= 6.33D-13 5.87D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.71D-14 1.00D-09 XBig12= 5.70D-16 1.64D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.89D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   739 with   129 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      237.94 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">PT11252.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-24T17:02:23.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="69">-19.17589 -19.16061 -19.14471 -10.24101 -10.23833 -10.23193 -10.20550 -10.20028 -10.19902 -10.19588 -10.18688 -10.18623 -10.18266 -10.18229 -10.18114 -10.17589 -10.17352 -10.16975 -1.04113 -1.02521 -1.00905 -0.87293 -0.82062 -0.78149 -0.76316 -0.74751 -0.71204 -0.68058 -0.67753 -0.66707 -0.63665 -0.60922 -0.59625 -0.55003 -0.53322 -0.52729 -0.51981 -0.50925 -0.49249 -0.48561 -0.47626 -0.46404 -0.45226 -0.43809 -0.43046 -0.42809 -0.41671 -0.40307 -0.39828 -0.39301 -0.38711 -0.38440 -0.38065 -0.37402 -0.37247 -0.36495 -0.34963 -0.34001 -0.33255 -0.31564 -0.31413 -0.31314 -0.30202 -0.29774 -0.29440 -0.28340 -0.28012 -0.26790 -0.24947</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="393">-0.00676 -0.00001 0.00708 0.01001 0.01533 0.02331 0.02803 0.03152 0.03575 0.04008 0.04975 0.05427 0.05763 0.06224 0.06860 0.07036 0.07515 0.07999 0.08599 0.09038 0.09894 0.09999 0.10203 0.10440 0.10960 0.11149 0.11620 0.12131 0.12801 0.13565 0.13825 0.14421 0.14552 0.14846 0.15001 0.15555 0.15810 0.16354 0.16603 0.16958 0.17442 0.17528 0.17935 0.18089 0.18584 0.18901 0.19238 0.19394 0.19785 0.19942 0.20306 0.20621 0.20702 0.21419 0.21632 0.21971 0.22379 0.22789 0.22884 0.22975 0.23178 0.23717 0.24102 0.24479 0.24922 0.25229 0.25623 0.25864 0.25883 0.26433 0.26762 0.27066 0.27512 0.27955 0.28122 0.28562 0.28779 0.29525 0.29716 0.29945 0.30838 0.30902 0.31357 0.32108 0.32258 0.32724 0.33212 0.33890 0.34121 0.34550 0.35151 0.35257 0.35942 0.36545 0.37297 0.38103 0.38570 0.39133 0.39635 0.39780 0.40010 0.41330 0.42226 0.42293 0.43121 0.43376 0.44138 0.45419 0.45638 0.47261 0.47961 0.48495 0.49374 0.50300 0.52761 0.53579 0.55639 0.65385 0.66182 0.67351 0.68991 0.69104 0.69864 0.70920 0.72061 0.73197 0.74216 0.74820 0.75548 0.75868 0.76359 0.77106 0.77559 0.78509 0.78929 0.79891 0.80954 0.81009 0.82394 0.82971 0.83411 0.84326 0.86216 0.88609 0.89271 0.89676 0.90021 0.90751 0.91926 0.92933 0.93624 0.95134 0.95692 0.97058 0.98314 0.99466 0.99857 1.00675 1.01067 1.02561 1.03434 1.04292 1.04811 1.05608 1.06040 1.06934 1.07205 1.08341 1.08949 1.09772 1.10804 1.12174 1.12984 1.14212 1.14766 1.15903 1.17070 1.17753 1.17898 1.18868 1.19869 1.20297 1.22439 1.22702 1.24007 1.25310 1.27600 1.28149 1.29556 1.31066 1.31683 1.32032 1.34331 1.34564 1.35979 1.37245 1.39235 1.40482 1.40721 1.42488 1.43997 1.44767 1.47467 1.48425 1.49613 1.52730 1.53291 1.54950 1.55930 1.57661 1.59002 1.60183 1.60929 1.63799 1.65239 1.66791 1.67783 1.68655 1.70099 1.72026 1.73090 1.74177 1.75295 1.75735 1.77084 1.77633 1.79624 1.79940 1.80675 1.83241 1.84280 1.84706 1.86002 1.86950 1.87573 1.88732 1.90871 1.91246 1.92256 1.93657 1.94111 1.94476 1.95234 1.95816 1.96550 1.97493 1.98754 1.99844 2.00472 2.02090 2.02694 2.03365 2.03779 2.05176 2.05494 2.05977 2.07358 2.08798 2.09640 2.10688 2.11670 2.12499 2.13000 2.13890 2.14743 2.16108 2.17501 2.19038 2.20077 2.20670 2.22877 2.23343 2.25674 2.26305 2.27800 2.28723 2.31276 2.31523 2.32732 2.34653 2.36706 2.37369 2.39435 2.40140 2.40553 2.42126 2.43191 2.44346 2.45225 2.46114 2.47910 2.48958 2.49869 2.50796 2.51290 2.52430 2.54079 2.55007 2.55208 2.57048 2.59313 2.60377 2.61446 2.62499 2.63747 2.64227 2.65414 2.66996 2.67420 2.68043 2.68607 2.70229 2.70717 2.72615 2.73122 2.73543 2.73990 2.74536 2.77059 2.77345 2.78588 2.78722 2.79900 2.80939 2.82277 2.83201 2.83844 2.85269 2.86097 2.86863 2.87639 2.88552 2.90200 2.90813 2.91424 2.92272 2.93537 2.94240 2.95654 2.97329 2.98749 3.00335 3.01850 3.03901 3.05510 3.08861 3.10815 3.12651 3.17191 3.18111 3.21077 3.29656 3.31220 3.35175 3.37529 3.38610 3.38994 3.39664 3.40378 3.45451 3.46975 3.48074 3.49417 3.49859 3.51255 3.53185 3.53789 3.55591 3.56340 3.57969 3.58421 3.58604 3.61130 3.63978 3.65684 4.37701 4.46510 4.47787 4.50700 4.53833 4.54290 4.56035 4.58766 4.63975 4.68911 4.70527 4.73692 4.79146 4.86479 4.87860 4.92114 5.03554 5.14798</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.550094 0.092961 -1.200351 0.343386 0.457768 -0.191375 -0.077409 0.148350 0.135279 0.132403 0.105232 -0.582239 0.157093 0.270116 -0.136801 -0.431774 0.147345 0.397912 0.143693 0.136507 -0.580536 0.408138 0.139087 0.140754 0.159220 -0.374911 0.153475 0.147175 0.157445 0.129497 0.132725 -0.084825 0.138013 0.138892 -0.580156 0.391025 -0.561313 0.405080 -0.417774 0.163298 0.146354 0.151330</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="18">1 2 3 4 5 6 7 12 14 15 16 18 21 26 32 35 37 39</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C O C C O O C</array>
<array dataType="xsd:double" dictRef="x:charge" size="18">-0.266464 0.225364 -1.200351 0.343386 0.563000 -0.058650 0.052088 -0.265925 0.410870 -0.136801 -0.145341 0.678112 -0.172398 0.083184 0.192081 -0.189131 -0.156233 0.043208</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">243.222 4.540 252.612 2.246 0.077 217.975</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">249.843 10.881 265.115 1.884 1.796 241.359</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">-10.5985 -2.2440 0.0004 0.0008 0.0009 12.1308 73.7779 88.3418 118.1806</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="120">73.7624 88.2970 118.1556 131.1825 167.3004 180.7051 209.1630 226.9554 239.2019 270.2088 276.6742 281.6387 287.0762 301.2024 322.8873 330.3256 344.7544 349.8085 387.3067 395.2002 412.9342 444.0523 453.7996 470.9145 512.1023 520.9790 558.1596 585.4534 606.5237 618.9976 653.6986 687.6614 708.7051 725.9761 767.0234 816.6849 851.4842 869.1439 892.1200 903.9937 910.6989 919.2498 936.7356 949.2289 973.1978 980.2536 990.6752 995.3083 1001.3719 1014.0654 1035.1223 1042.0576 1044.4259 1055.9553 1078.2724 1100.7374 1120.6252 1129.6638 1146.3637 1162.6454 1175.1714 1189.5168 1190.8600 1211.9555 1228.9372 1239.9164 1258.3040 1274.6930 1280.0570 1285.6339 1292.6967 1303.4622 1306.7079 1329.3013 1332.3775 1336.2666 1347.7598 1367.0925 1375.5146 1385.4630 1411.1337 1412.7570 1427.1108 1442.1966 1447.4793 1461.6509 1490.3007 1495.3498 1496.8134 1501.1455 1501.9456 1508.8482 1530.0095 1536.8600 1543.8582 1740.2549 2956.4372 3005.4501 3022.9383 3031.8583 3036.9703 3039.5191 3048.8882 3060.3175 3063.0391 3071.7463 3080.4402 3090.4878 3092.2411 3099.0285 3100.7923 3108.8749 3123.5207 3135.6735 3142.8390 3154.2685 3163.4251 3632.6613 3826.6018 3828.5779</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="120">5.7607 4.3463 3.8402 4.6193 3.4570 2.2253 1.2159 1.3911 2.2346 3.0306 1.7441 1.8708 1.6725 1.9299 2.3676 3.0924 3.0101 3.0204 2.6082 2.3675 3.0450 2.7347 2.8929 2.9365 3.1925 2.9319 2.1591 2.6924 2.6496 1.4714 3.7584 3.3584 3.4474 2.5756 2.1461 3.2640 2.6063 2.2531 2.5931 2.1118 2.2123 2.1557 2.1076 2.0648 1.9054 2.2363 2.5586 2.4529 1.5338 1.8897 2.6496 2.9550 3.1582 2.3244 2.3975 2.3600 1.9747 2.1268 1.6848 1.7859 2.0859 2.0688 2.0565 1.2580 1.4534 1.2449 1.2732 1.4217 1.3532 1.5476 1.1482 1.1683 1.3037 1.4482 1.3911 1.4779 1.4006 1.4042 1.3535 1.3502 1.2565 1.2748 1.3467 1.3084 1.3355 1.5905 1.0534 1.0601 1.0504 1.0662 1.0730 1.0791 1.0757 1.0745 1.0849 7.3495 1.0828 1.0646 1.0356 1.0720 1.0447 1.0639 1.0752 1.0876 1.0848 1.0684 1.1010 1.1023 1.1013 1.0855 1.1020 1.0960 1.0979 1.0849 1.0980 1.0903 1.0966 1.0662 1.0669 1.0668</array>
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