<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-1-26</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VOLGA</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">29-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">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">135</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">135</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">735</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:method">
<scalar dataType="xsd:string">RM062X</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">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.74031" y3="-0.09226" z3="0.02879"/>
<atom elementType="C" id="a2" x3="1.82464" y3="-1.08783" z3="1.20072"/>
<atom elementType="C" id="a3" x3="0.41587" y3="-0.98586" z3="1.78873"/>
<atom elementType="C" id="a4" x3="0.77573" y3="0.97683" z3="0.54471"/>
<atom elementType="H" id="a5" x3="0.41278" y3="-1.18365" z3="2.86204"/>
<atom elementType="H" id="a6" x3="1.33225" y3="1.77993" z3="1.04144"/>
<atom elementType="O" id="a7" x3="-0.03018" y3="0.31794" z3="1.54244"/>
<atom elementType="C" id="a8" x3="-0.10454" y3="1.52007" z3="-0.56522"/>
<atom elementType="H" id="a9" x3="0.51212" y3="2.10696" z3="-1.25515"/>
<atom elementType="H" id="a10" x3="-0.5558" y3="0.69095" z3="-1.11658"/>
<atom elementType="O" id="a11" x3="-1.19191" y3="2.29719" z3="-0.06848"/>
<atom elementType="P" id="a12" x3="-0.89411" y3="3.74277" z3="0.62891"/>
<atom elementType="O" id="a13" x3="0.25693" y3="4.41891" z3="-0.07583"/>
<atom elementType="O" id="a14" x3="-0.82901" y3="3.59935" z3="2.1303"/>
<atom elementType="O" id="a15" x3="-2.31355" y3="4.41334" z3="0.20349"/>
<atom elementType="C" id="a16" x3="-2.69068" y3="5.61851" z3="0.88449"/>
<atom elementType="H" id="a17" x3="-3.60223" y3="5.97553" z3="0.40598"/>
<atom elementType="H" id="a18" x3="-2.88404" y3="5.41528" z3="1.9408"/>
<atom elementType="H" id="a19" x3="-1.90954" y3="6.37903" z3="0.78897"/>
<atom elementType="H" id="a20" x3="1.32084" y3="-0.59933" z3="-0.85019"/>
<atom elementType="H" id="a21" x3="2.06922" y3="-2.10038" z3="0.86705"/>
<atom elementType="O" id="a22" x3="2.71805" y3="-0.64456" z3="2.19911"/>
<atom elementType="H" id="a23" x3="3.61804" y3="-0.7433" z3="1.82626"/>
<atom elementType="O" id="a24" x3="2.97709" y3="0.5147" z3="-0.30873"/>
<atom elementType="P" id="a25" x3="4.19718" y3="-0.46064" z3="-0.79827"/>
<atom elementType="O" id="a26" x3="4.82726" y3="-1.10064" z3="0.42212"/>
<atom elementType="O" id="a27" x3="3.73149" y3="-1.36348" z3="-1.91052"/>
<atom elementType="O" id="a28" x3="5.12997" y3="0.7383" z3="-1.35414"/>
<atom elementType="C" id="a29" x3="6.47855" y3="0.39596" z3="-1.71333"/>
<atom elementType="H" id="a30" x3="6.48609" y3="-0.39105" z3="-2.47304"/>
<atom elementType="H" id="a31" x3="6.92996" y3="1.29949" z3="-2.12112"/>
<atom elementType="H" id="a32" x3="7.03573" y3="0.07049" z3="-0.83118"/>
<atom elementType="N" id="a33" x3="-0.52691" y3="-1.95617" z3="1.15524"/>
<atom elementType="C" id="a34" x3="-0.31124" y3="-3.29025" z3="1.43759"/>
<atom elementType="C" id="a35" x3="-1.60332" y3="-1.54899" z3="0.41539"/>
<atom elementType="C" id="a36" x3="-2.46225" y3="-2.41417" z3="-0.17085"/>
<atom elementType="H" id="a37" x3="-1.72483" y3="-0.47328" z3="0.34664"/>
<atom elementType="C" id="a38" x3="-2.25905" y3="-3.83734" z3="0.02104"/>
<atom elementType="N" id="a39" x3="-1.17646" y3="-4.16237" z3="0.82416"/>
<atom elementType="O" id="a40" x3="-2.96384" y3="-4.72697" z3="-0.45657"/>
<atom elementType="H" id="a41" x3="-1.01773" y3="-5.14968" z3="1.01503"/>
<atom elementType="C" id="a42" x3="-3.69088" y3="-1.99093" z3="-0.92386"/>
<atom elementType="C" id="a43" x3="-3.60198" y3="-0.57093" z3="-1.48319"/>
<atom elementType="O" id="a44" x3="-4.41121" y3="0.29999" z3="-1.23931"/>
<atom elementType="O" id="a45" x3="0.59074" y3="-3.66751" z3="2.17894"/>
<atom elementType="O" id="a46" x3="-2.57364" y3="-0.42171" z3="-2.3107"/>
<atom elementType="C" id="a47" x3="-2.48089" y3="0.8518" z3="-2.9813"/>
<atom elementType="H" id="a48" x3="-1.5676" y3="0.80316" z3="-3.57053"/>
<atom elementType="H" id="a49" x3="-3.34964" y3="0.98566" z3="-3.62821"/>
<atom elementType="H" id="a50" x3="-2.42702" y3="1.65956" z3="-2.24927"/>
<atom elementType="O" id="a51" x3="-4.80058" y3="-2.11235" z3="-0.05767"/>
<atom elementType="H" id="a52" x3="-5.61406" y3="-2.04338" z3="-0.57925"/>
<atom elementType="H" id="a53" x3="-3.80976" y3="-2.65193" z3="-1.79287"/>
</atomArray>
<bondArray/>
<formula concise="C14H20N2O15P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.1017219999998</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/14C.2N.15O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;43;47;33;39;7;11;13;14;15;22;24;26;27;28;40;44;45;46;51;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;48;49;50;52;53/rA:53nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0C0O0O0O0C0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7403,-.0923,.0288;1.8246,-1.0878,1.2007;.4159,-.9859,1.7887;.7757,.9768,.5447;.4128,-1.1837,2.862;1.3322,1.7799,1.0414;-.0302,.3179,1.5424;-.1045,1.5201,-.5652;.5121,2.107,-1.2551;-.5558,.6909,-1.1166;-1.1919,2.2972,-.0685;-.8941,3.7428,.6289;.2569,4.4189,-.0758;-.829,3.5993,2.1303;-2.3136,4.4133,.2035;-2.6907,5.6185,.8845;-3.6022,5.9755,.406;-2.884,5.4153,1.9408;-1.9095,6.379,.789;1.3208,-.5993,-.8502;2.0692,-2.1004,.867;2.718,-.6446,2.1991;3.618,-.7433,1.8263;2.9771,.5147,-.3087;4.1972,-.4606,-.7983;4.8273,-1.1006,.4221;3.7315,-1.3635,-1.9105;5.13,.7383,-1.3541;6.4786,.396,-1.7133;6.4861,-.3911,-2.473;6.93,1.2995,-2.1211;7.0357,.0705,-.8312;-.5269,-1.9562,1.1552;-.3112,-3.2902,1.4376;-1.6033,-1.549,.4154;-2.4623,-2.4142,-.1709;-1.7248,-.4733,.3466;-2.259,-3.8373,.021;-1.1765,-4.1624,.8242;-2.9638,-4.727,-.4566;-1.0177,-5.1497,1.015;-3.6909,-1.9909,-.9239;-3.602,-.5709,-1.4832;-4.4112,.3,-1.2393;.5907,-3.6675,2.1789;-2.5736,-.4217,-2.3107;-2.4809,.8518,-2.9813;-1.5676,.8032,-3.5705;-3.3496,.9857,-3.6282;-2.427,1.6596,-2.2493;-4.8006,-2.1124,-.0577;-5.6141,-2.0434,-.5793;-3.8098,-2.6519,-1.7929;</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=522U-R.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=16GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=522U-R.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq 6-31+g(d,p) scrf=(smd,solvent=water) geom=connectivity m062</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1,57=2/1,3</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=32201,71=1,72=1,74=-55/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=32205,71=1,72=1,74=-55/1,2,3</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=1/2</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=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 42 42 42 43 43 46 47 47 47 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 39 45 36 37 38 42 39 40 41 43 51 53 44 46 47 48 49 50 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.54 1.5296 1.098 1.4184 1.53 1.0938 1.4112 1.0914 1.3998 1.4939 1.0961 1.4419 1.5172 1.0958 1.0932 1.4258 1.6324 1.5095 1.5096 1.6265 1.4347 1.0897 1.0929 1.0944 0.9792 1.6369 1.5152 1.5063 1.6176 1.437 1.0939 1.0892 1.093 1.3806 1.3681 1.3731 1.227 1.3528 1.0847 1.4504 1.5019 1.3866 1.2314 1.018 1.5288 1.413 1.0983 1.2136 1.3283 1.4423 1.088 1.0914 1.0914 0.9688</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 39 33 33 36 35 35 38 36 36 39 34 34 38 36 36 36 43 43 51 42 42 44 43 46 46 46 48 48 49 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 42 42 42 42 42 42 43 43 43 46 47 47 47 47 47 47 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="95">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 39 45 45 36 37 37 38 42 42 39 40 40 38 41 41 43 51 53 51 53 53 44 46 46 47 48 49 50 49 50 50 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="95">103.2793 109.3629 114.2023 110.6018 109.332 109.8904 101.4759 112.2431 111.7146 112.6332 106.8641 111.4103 111.6227 106.7307 112.0144 109.9331 107.3093 109.2238 110.169 105.4548 111.678 107.7588 111.3316 110.2144 111.6693 109.0186 109.6889 112.5039 108.7204 110.8919 105.919 119.496 109.6516 110.4029 95.4024 118.2928 111.0187 109.6904 116.844 106.6589 110.4306 110.7747 109.7153 109.3337 109.8684 106.3098 117.7816 108.7073 110.3345 95.2188 118.0405 110.4903 111.6405 116.776 110.5771 106.5522 110.342 109.508 110.0469 109.7501 116.2526 122.1771 121.4057 115.0831 122.3794 122.537 122.9262 114.6792 122.3885 118.7694 123.8116 117.2236 114.5839 125.2696 120.1442 127.0014 115.7187 117.2359 113.4294 108.1138 108.4003 110.4739 106.0113 110.3846 123.6602 112.1654 124.1095 116.0163 105.4457 109.4332 110.1701 110.6508 110.7878 110.2467 108.863</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="119">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="119">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 33 45 45 33 33 37 37 35 35 42 42 35 35 35 38 38 38 36 36 40 40 36 36 51 51 53 53 36 43 53 42 44 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 42 42 42 42 42 42 42 42 42 43 43 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="119">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 39 39 39 39 36 36 36 36 38 38 38 38 42 42 42 42 42 42 39 39 39 39 43 43 43 43 43 43 51 51 51 46 46 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="119">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 39 45 39 45 36 37 36 37 38 41 38 41 38 42 38 42 39 40 39 40 43 51 53 43 51 53 34 41 34 41 44 46 44 46 44 46 52 52 52 47 47 48 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="119">32.7046 153.1872 -80.8411 -85.0803 35.4023 161.3741 151.3242 -88.1932 37.7786 91.3672 -24.6525 -144.3671 -151.7189 92.2614 -27.4532 -30.5835 -146.6032 93.6822 61.1399 176.263 -62.1709 -150.3892 -30.2507 89.247 89.4033 -150.4582 -30.9605 -33.2576 86.881 -153.6214 -71.8232 178.0256 54.6043 15.7859 137.0051 -105.5021 69.1854 -115.4199 -53.657 121.7376 -172.791 2.6037 5.8841 -111.7725 126.5615 -69.1087 49.832 167.4496 54.5024 173.4431 -68.9393 174.0226 -67.0367 50.5809 68.8789 -53.512 -171.2937 35.7065 -96.3454 150.3093 164.5514 -81.982 50.6123 174.2877 -66.5538 55.3982 -79.0406 51.8635 167.2535 169.8766 57.6695 -75.8151 57.5094 176.4363 -64.475 -178.8878 0.8758 5.6792 -174.5573 179.6297 -1.2497 -5.2101 173.9105 -3.3428 179.1512 176.8941 -0.6119 1.7676 176.5399 -177.2862 -2.5138 0.6633 -179.8865 -174.453 4.9972 24.5074 -98.3701 141.9569 -160.6455 76.4769 -43.196 0.243 177.7158 -179.2379 -1.765 -123.9554 58.8684 -2.3889 -179.5651 117.2119 -59.9644 -167.0113 68.3294 -48.5963 174.5794 -2.5819 177.5315 -63.425 57.9436</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">735</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">735</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1244</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4356.4978963884</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 38 out of a maximum of 278</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00169 0.00264 0.00306 0.00394 0.00515 0.00688 0.01080 0.01134 0.01220 0.01287 0.01440 0.01492 0.01566 0.01605 0.01733 0.01911 0.01967 0.02051 0.02237 0.02300 0.02544 0.02649 0.02688 0.02944 0.03085 0.03225 0.03697 0.03929 0.04232 0.04441 0.04674 0.05222 0.05389 0.05481 0.05551 0.05752 0.05971 0.06098 0.06878 0.06961 0.07435 0.08153 0.08306 0.08607 0.08867 0.10122 0.10135 0.10255 0.10302 0.10572 0.10578 0.10697 0.11916 0.13495 0.14078 0.15717 0.15876 0.15940 0.15961 0.15977 0.15995 0.15999 0.16000 0.16007 0.16011 0.16018 0.16021 0.16035 0.16102 0.16177 0.16379 0.16589 0.16889 0.17705 0.18517 0.18895 0.19594 0.20004 0.21267 0.21522 0.22047 0.22430 0.23322 0.23888 0.24386 0.24695 0.24969 0.24980 0.25004 0.25025 0.25137 0.25151 0.25275 0.25526 0.25991 0.27051 0.28024 0.28169 0.29180 0.30164 0.30987 0.31487 0.33551 0.33861 0.33956 0.34153 0.34164 0.34364 0.34368 0.34430 0.34468 0.34482 0.34635 0.34661 0.34681 0.34739 0.34875 0.34904 0.35051 0.35315 0.35702 0.36507 0.37506 0.39321 0.39999 0.40253 0.40801 0.41861 0.43024 0.43599 0.43887 0.44182 0.44659 0.45656 0.45909 0.46541 0.47966 0.48073 0.48928 0.49956 0.50964 0.53285 0.53631 0.56350 0.60100 0.71779 0.72859 0.73564 0.74472 0.75260 0.90639 0.92420 0.98621</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-6.96011536e-07</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="268">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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</array>
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<module cmlx:templateRef="preddelta">
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<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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<list cmlx:templateRef="dihed">
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<bondArray/>
<formula concise="C14H20N2O15P2"/>
<property dictRef="cml:molmass">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;43;47;33;39;7;11;13;14;15;22;24;26;27;28;40;44;45;46;51;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;48;49;50;52;53/rA:53nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0C0O0O0O0C0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7403,-.0923,-.0288;-1.8246,-1.0878,-1.2007;-.4159,-.9859,-1.7887;-.7757,.9768,-.5447;-.4128,-1.1837,-2.862;-1.3322,1.7799,-1.0414;.0302,.3179,-1.5424;.1045,1.5201,.5652;-.5121,2.107,1.2552;.5558,.691,1.1166;1.1919,2.2972,.0685;.8941,3.7428,-.6289;-.2569,4.4189,.0758;.829,3.5993,-2.1303;2.3136,4.4133,-.2035;2.6907,5.6185,-.8845;3.6022,5.9755,-.406;2.884,5.4153,-1.9408;1.9095,6.379,-.789;-1.3208,-.5993,.8502;-2.0692,-2.1004,-.867;-2.718,-.6446,-2.1991;-3.618,-.7433,-1.8263;-2.9771,.5147,.3087;-4.1972,-.4606,.7983;-4.8273,-1.1006,-.4221;-3.7315,-1.3635,1.9105;-5.13,.7383,1.3541;-6.4786,.396,1.7133;-6.4861,-.3911,2.473;-6.93,1.2995,2.1211;-7.0357,.0705,.8312;.5269,-1.9562,-1.1552;.3112,-3.2903,-1.4376;1.6033,-1.549,-.4154;2.4622,-2.4142,.1709;1.7248,-.4733,-.3466;2.2591,-3.8373,-.021;1.1765,-4.1624,-.8242;2.9638,-4.727,.4566;1.0177,-5.1497,-1.015;3.6909,-1.9909,.9239;3.602,-.5709,1.4832;4.4112,.3,1.2393;-.5907,-3.6675,-2.1789;2.5736,-.4217,2.3107;2.4809,.8518,2.9813;1.5676,.8032,3.5705;3.3496,.9857,3.6282;2.427,1.6596,2.2493;4.8006,-2.1123,.0577;5.6141,-2.0434,.5792;3.8098,-2.6519,1.7929;</scalar>
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<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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</atom>
<atom elementType="H" id="a41" x3="1.577121" y3="-5.052291" z3="-1.006093">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="3.944813" y3="-1.65162" z3="0.913702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="3.764455" y3="-0.214463" z3="1.402654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="4.518993" y3="0.692287" z3="1.118385">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a45" x3="-0.172038" y3="-3.73634" z3="-2.164852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="2.721972" y3="-0.089314" z3="2.216544">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a47" x3="2.536836" y3="1.211567" z3="2.810838">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="1.631692" y3="1.131361" z3="3.409163">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="3.395166" y3="1.449134" z3="3.441688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="2.420035" y3="1.966452" z3="2.031039">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a51" x3="5.06655" y3="-1.743236" z3="0.059189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="5.871634" y3="-1.640805" z3="0.587655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="4.099153" y3="-2.263291" z3="1.812751">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H20N2O15P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.1017219999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.2N.15O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;43;47;33;39;7;11;13;14;15;22;24;26;27;28;40;44;45;46;51;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;48;49;50;52;53/rA:53nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0C0O0O0O0C0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6793,-.2963,-.0094;-1.6578,-1.3042,-1.1726;-.2694,-1.0536,-1.7646;-.8558,.8722,-.5492;-.2503,-1.2498,-2.8382;-1.5083,1.5798,-1.0744;.0403,.2901,-1.5177;-.0659,1.5598,.5455;-.7638,2.0384,1.2416;.526,.8203,1.0917;.8647,2.5091,.0293;.3164,3.9013,-.6232;-.9396,4.3364,.0925;.2843,3.7988,-2.1289;1.5909,4.8021,-.164;1.7293,6.0891,-.7828;2.568,6.583,-.293;1.9387,5.979,-1.8498;.8234,6.6864,-.6412;-1.1909,-.7408,.8679;-1.7902,-2.3348,-.831;-2.5963,-.9687,-2.1721;-3.4797,-1.1591,-1.7947;-2.9735,.1674,.3392;-4.0801,-.9353,.8275;-4.6427,-1.6334,-.3942;-3.5162,-1.7894,1.9328;-5.1344,.1541,1.3916;-6.4527,-.322,1.7086;-6.4034,-1.1314,2.4426;-6.9931,.5225,2.1342;-6.9593,-.6671,.8038;.7702,-1.9238,-1.1374;.6898,-3.2718,-1.425;1.8054,-1.412,-.4041;2.7533,-2.1869,.1712;1.8132,-.3304,-.3283;2.6863,-3.6239,-.015;1.6404,-4.054,-.8171;3.4723,-4.4405,.4663;1.5771,-5.0523,-1.0061;3.9448,-1.6516,.9137;3.7645,-.2145,1.4027;4.519,.6923,1.1184;-.172,-3.7363,-2.1649;2.722,-.0893,2.2165;2.5368,1.2116,2.8108;1.6317,1.1314,3.4092;3.3952,1.4491,3.4417;2.42,1.9665,2.031;5.0666,-1.7432,.0592;5.8716,-1.6408,.5877;4.0992,-2.2633,1.8128;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1135794 0.0961903 0.0630055</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 1 8 15 8 8 8 6 1 1 1 7 6 6 6 1 6 7 8 1 6 6 8 8 8 6 1 1 1 8 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000014107 0.000090042 0.000058886</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060577 -0.000065490 -0.000079341</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000066692 -0.000004152 -0.000207305</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000072977 0.000101627 -0.000010356</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012177 -0.000010747 0.000002388</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000013834 0.000018989 -0.000057182</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086862 0.000060049 0.000060897</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077292 0.000024873 0.000150619</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002496 -0.000015379 0.000005621</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000057915 -0.000026056 -0.000012652</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000052066 0.000089625 -0.000098308</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026290 -0.000175183 -0.000028792</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000039658 0.000126310 -0.000016873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000033907 -0.000004657 0.000068484</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000012091 0.000010113 0.000022638</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016367 0.000027772 0.000005847</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000745 -0.000002323 0.000011766</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001583 0.000007914 -0.000003233</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000017493 -0.000002033 -0.000001841</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000021496 0.000038934 -0.000014067</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000032344 -0.000002069 0.000013904</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000125983 0.000028168 0.000042468</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016476 -0.000002717 0.000016164</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034285 -0.000056863 0.000020941</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011964 0.000065911 0.000065272</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023224 0.000028272 0.000042662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053783 -0.000111248 -0.000103931</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000028019 0.000047387 0.000037934</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000394 0.000013307 -0.000007460</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009888 -0.000010850 0.000014525</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011785 -0.000001050 -0.000003792</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009228 0.000008692 0.000008950</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072235 -0.000074497 0.000110931</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050405 0.000023162 -0.000010483</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000028872 -0.000112273 -0.000046887</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044707 -0.000049654 0.000014848</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007881 -0.000020337 -0.000014320</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000028192 -0.000021663 -0.000132722</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068384 0.000028383 0.000018099</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000038843 0.000041923 0.000052539</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000623 0.000003781 -0.000010524</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035204 0.000032428 -0.000054666</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095876 0.000023330 0.000046915</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000014517 -0.000191581 -0.000004683</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000041568 0.000000373 0.000033014</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000053614 0.000029691 0.000001955</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014268 -0.000037369 -0.000070361</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005804 0.000015136 -0.000001909</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004474 0.000009183 -0.000003674</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000026310 0.000020390 0.000052201</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041477 -0.000007391 0.000075371</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005644 -0.000012211 -0.000047090</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000017700 0.000002029 -0.000013389</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.000207305</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000053277</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">-2466.03600401</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT202735.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-29T17:38:49.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N O H C C O O O C H H H O H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.302427 0.062277 -0.220270 -0.681521 0.238200 0.220218 -0.332378 -0.290615 0.213008 0.184441 -0.722356 2.153233 -0.970836 -0.978456 -0.748179 -0.292187 0.186419 0.185218 0.181163 0.229258 0.224364 -0.613303 0.461018 -0.797346 2.286320 -1.004112 -0.908735 -0.739610 -0.281256 0.185525 0.190983 0.188189 -0.092264 0.753002 0.091249 -0.237006 0.243341 0.226118 -0.530105 -0.626623 0.421662 0.352976 0.085012 -0.460442 -0.561783 -0.285370 -0.163422 0.199096 0.198397 0.192721 -0.587186 0.444063 0.225462</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N O H C C O O O C H H H O H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.281741 0.037374 -0.192402 -0.714855 0.237289 0.219309 -0.322700 -0.221966 0.210485 0.182022 -0.727529 2.157041 -0.975990 -0.977670 -0.750490 -0.295236 0.186320 0.184974 0.181255 0.231116 0.224554 -0.612099 0.461174 -0.798449 2.282694 -1.004310 -0.906484 -0.738871 -0.282260 0.185389 0.190884 0.188294 -0.090630 0.750961 0.084176 -0.242524 0.244782 0.196749 -0.530911 -0.625783 0.421323 0.410355 0.101989 -0.471764 -0.563607 -0.294885 -0.182448 0.198849 0.198010 0.193221 -0.591266 0.445510 0.227285</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">12.7972 -7.3167 8.3663</array>
<scalar dataType="xsd:double" dictRef="x:dipole">16.9498</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-290.4980 -310.6132 -236.4787</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9048 8.3570 18.4620</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3014 -31.4166 42.7179 -5.9048 8.3570 18.4620</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">25.6515 -32.1941 83.3686 65.2383 127.7746 78.0510 75.8869 8.1745 31.7368 2.6737</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10721.6101 -9642.5336 -2394.9478 -265.7578 -81.1666 760.0594 125.2885 107.5158 155.8151 -4045.1661 -2142.7443 -2213.3208 -47.2920 -98.3148 -93.1496</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="599">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
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<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
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<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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<array dataType="xsd:integer" dictRef="g:atom2" size="54">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 39 45 36 37 38 42 39 40 41 43 51 53 44 46 47 48 49 50 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="54">1.5393 1.528 1.0982 1.4182 1.5299 1.0938 1.4115 1.0915 1.4009 1.4938 1.0965 1.4422 1.515 1.0957 1.0935 1.4261 1.6323 1.5096 1.5096 1.6269 1.4346 1.0897 1.093 1.0943 0.9793 1.6368 1.5154 1.5064 1.6175 1.4371 1.0938 1.0892 1.0928 1.3806 1.368 1.373 1.2272 1.3527 1.0843 1.4506 1.5026 1.3865 1.2313 1.018 1.5287 1.4131 1.0983 1.2134 1.3285 1.4421 1.088 1.0914 1.0916 0.9685</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 39 33 33 36 35 35 38 36 36 39 34 34 38 36 36 36 43 43 51 42 42 44 43 46 46 46 48 48 49 42</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="95">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 39 45 45 36 37 37 38 42 42 39 40 40 38 41 41 43 51 53 51 53 53 44 46 46 47 48 49 50 49 50 50 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="95">103.0737 109.42 114.3689 110.6131 109.184 109.9885 101.4125 112.2886 111.7245 112.6416 106.8873 111.3841 111.5326 106.8318 111.9434 109.9909 107.2212 109.3212 109.9951 105.2777 111.8873 107.9763 111.3142 110.1492 111.5961 108.9819 109.6521 112.381 108.8347 110.7811 106.1255 119.5553 109.622 110.3608 95.5277 118.3411 111.0034 109.6168 116.7779 106.6796 110.4393 110.7372 109.6898 109.3655 109.8707 106.3024 118.0348 108.7129 110.3515 95.2184 117.9912 110.455 111.713 116.855 110.5976 106.5293 110.3167 109.5043 110.0516 109.7766 116.1515 122.2625 121.4005 115.0676 122.418 122.5136 122.949 114.5921 122.4557 118.7241 124.1755 116.9335 114.6048 125.2635 120.1293 126.994 115.6876 117.2894 113.5424 107.912 108.5155 110.3657 106.1604 110.3249 123.6572 112.1537 124.132 115.9882 105.4816 109.4868 110.0694 110.6376 110.7824 110.2759 108.8482</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="119">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="119">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 33 45 45 33 33 37 37 35 35 42 42 35 35 35 38 38 38 36 36 40 40 36 36 51 51 53 53 36 43 53 42 44 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 42 42 42 42 42 42 42 42 42 43 43 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="119">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 39 39 39 39 36 36 36 36 38 38 38 38 42 42 42 42 42 42 39 39 39 39 43 43 43 43 43 43 51 51 51 46 46 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="119">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 39 45 39 45 36 37 36 37 38 41 38 41 38 42 38 42 39 40 39 40 43 51 53 43 51 53 34 41 34 41 44 46 44 46 44 46 52 52 52 47 47 48 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="119">33.5515 154.028 -79.9915 -84.1649 36.3116 162.292 151.9454 -87.578 38.4024 89.4746 -26.6193 -146.26 -153.6512 90.2549 -29.3858 -32.483 -148.5769 91.7824 60.1541 175.0219 -63.4307 -149.8651 -29.6441 89.9961 89.9076 -149.8714 -30.2312 -32.7417 87.4793 -152.8805 -71.6712 178.2349 54.804 13.8192 135.0241 -107.4986 69.1139 -115.7751 -53.5116 121.5995 -172.7177 2.3934 8.3697 -109.1004 129.1573 -66.1431 52.8927 170.6675 57.3822 176.418 -65.8072 177.1206 -63.8436 53.9312 70.7891 -51.3861 -169.3659 32.8559 -99.2023 147.4887 165.8606 -80.6519 51.9326 174.7213 -66.1336 55.8018 -78.9074 51.9492 167.4237 167.7252 55.521 -77.9276 57.1788 176.0988 -64.8082 -178.8223 0.8582 6.0211 -174.2984 179.9206 -0.7159 -5.2216 174.142 -3.3416 178.6845 176.9783 -0.9956 1.1234 176.2762 -178.1908 -3.0379 1.5654 -178.9968 -173.9373 5.5005 20.6823 -101.9857 138.4625 -164.0853 73.2467 -46.3051 -0.3688 177.5766 -179.8381 -1.8927 -123.5925 59.0575 -2.2881 -179.6382 117.2707 -60.0794 -164.37 71.0366 -45.9702 175.3043 -2.031 178.2271 -62.6975 58.6778</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="119">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00027 0.00170 0.00192 0.00224 0.00261 0.00278 0.00301 0.00314 0.00386 0.00469 0.00530 0.00655 0.00718 0.00763 0.01008 0.01100 0.01169 0.01210 0.01281 0.01527 0.02026 0.02082 0.02255 0.02861 0.03096 0.03256 0.03650 0.04003 0.04762 0.04985 0.05065 0.05362 0.05460 0.05622 0.05781 0.05874 0.06018 0.06160 0.06883 0.07003 0.07150 0.07285 0.07663 0.07915 0.08334 0.08437 0.08525 0.08563 0.08569 0.08594 0.09550 0.10429 0.11004 0.11059 0.12522 0.12826 0.12856 0.13165 0.13198 0.14178 0.14477 0.14781 0.14942 0.15651 0.15891 0.16547 0.16600 0.16990 0.17303 0.17538 0.18033 0.18192 0.18629 0.18821 0.18881 0.18949 0.18981 0.19035 0.19057 0.19276 0.19333 0.20262 0.20367 0.20512 0.20717 0.20913 0.20947 0.21366 0.22005 0.22453 0.23337 0.24050 0.24437 0.24869 0.25535 0.26112 0.27280 0.27450 0.27857 0.28699 0.29592 0.30540 0.30722 0.32572 0.33309 0.33537 0.33578 0.33760 0.33808 0.34167 0.34399 0.34452 0.34544 0.34613 0.34629 0.35043 0.35175 0.35197 0.35387 0.35577 0.35637 0.35783 0.36083 0.36201 0.36389 0.37141 0.37505 0.37541 0.37555 0.38762 0.39040 0.40032 0.40816 0.42444 0.43519 0.45004 0.45626 0.45679 0.46329 0.48542 0.50737 0.51653 0.52275 0.53083 0.53325 0.53825 0.55243 0.58332 0.58473 0.71527 0.78408 0.81519 0.87783</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 81.27 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.01581958 0.00051824 0.00000043</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00044366 0.00000072 0.00000069</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="268">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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</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">0.000064 0.000011 0.119888 0.015914</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.125911e-06</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">735</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">735</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">735</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1244</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">135</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4340.8001246363</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1135794 0.0961903 0.0630055</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2466.03600401</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 8.09D-14 1.00D-09 XBig12= 1.31D+02 4.34D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 8.09D-14 1.00D-09 XBig12= 1.24D+01 2.91D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 8.09D-14 1.00D-09 XBig12= 3.43D-01 4.76D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 8.09D-14 1.00D-09 XBig12= 3.97D-03 4.16D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 8.09D-14 1.00D-09 XBig12= 2.75D-05 3.70D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  5 Test12= 8.09D-14 1.00D-09 XBig12= 1.68D-07 2.50D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  6 Test12= 8.09D-14 1.00D-09 XBig12= 7.78D-10 1.51D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  7 Test12= 8.09D-14 1.00D-09 XBig12= 3.02D-12 8.31D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.09D-14 1.00D-09 XBig12= 1.16D-14 6.93D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1116 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      368.65 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">PT84658.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-29T19:09:44.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="135">-78.18762 -78.18038 -19.70740 -19.68174 -19.67425 -19.66705 -19.66593 -19.66416 -19.66176 -19.65876 -19.65291 -19.64762 -19.64355 -19.60711 -19.60413 -19.59946 -19.59826 -14.84566 -14.82854 -10.72236 -10.70127 -10.68952 -10.66294 -10.63342 -10.63314 -10.62003 -10.61419 -10.61306 -10.60536 -10.59584 -10.59167 -10.58894 -10.58059 -6.96806 -6.96072 -5.08656 -5.08576 -5.08397 -5.07913 -5.07847 -5.07671 -1.25440 -1.22610 -1.21359 -1.20453 -1.19719 -1.18590 -1.17110 -1.16129 -1.15273 -1.14848 -1.14586 -1.10476 -1.09355 -1.08582 -1.05681 -1.05279 -1.04964 -0.93483 -0.89867 -0.87905 -0.85151 -0.81122 -0.80408 -0.79458 -0.77927 -0.77782 -0.74453 -0.71437 -0.69991 -0.67620 -0.66321 -0.65437 -0.64401 -0.63451 -0.62543 -0.61267 -0.60566 -0.59815 -0.59074 -0.58721 -0.58541 -0.58075 -0.57582 -0.56503 -0.56260 -0.55587 -0.54872 -0.54312 -0.53970 -0.53833 -0.53588 -0.52926 -0.52533 -0.51463 -0.51094 -0.50452 -0.50340 -0.49698 -0.49505 -0.49106 -0.48716 -0.48126 -0.46919 -0.46863 -0.46105 -0.44713 -0.44293 -0.43666 -0.43366 -0.43123 -0.42911 -0.42721 -0.41300 -0.40049 -0.39460 -0.39313 -0.39245 -0.39105 -0.39016 -0.38633 -0.38605 -0.38283 -0.38022 -0.37657 -0.37072 -0.36660 -0.36065 -0.35892 -0.35504 -0.34991 -0.34370 -0.33802 -0.33404 -0.30575</array>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N O H C C O O O C H H H O H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">0.281741 0.037374 -0.192402 -0.714855 0.237289 0.219309 -0.322700 -0.221966 0.210485 0.182022 -0.727529 2.157041 -0.975990 -0.977670 -0.750490 -0.295236 0.186320 0.184974 0.181255 0.231116 0.224554 -0.612099 0.461174 -0.798449 2.282694 -1.004310 -0.906484 -0.738871 -0.282260 0.185389 0.190884 0.188294 -0.090630 0.750961 0.084176 -0.242524 0.244782 0.196749 -0.530911 -0.625783 0.421323 0.410355 0.101989 -0.471764 -0.563607 -0.294885 -0.182448 0.198849 0.198010 0.193221 -0.591266 0.445510 0.227285</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</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="33">1 2 3 4 7 8 11 12 13 14 15 16 22 24 25 26 27 28 29 33 34 35 36 38 39 40 42 43 44 45 46 47 51</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="33">C C C C O C O P O O O C O O P O O O C N C C C C N O C C O O O C O</array>
<array dataType="xsd:double" dictRef="x:charge" size="33">0.512856 0.261928 0.044887 -0.495546 -0.322700 0.170541 -0.727529 2.157041 -0.975990 -0.977670 -0.750490 0.257314 -0.150924 -0.798449 2.282694 -1.004310 -0.906484 -0.738871 0.282308 -0.090630 0.750961 0.328959 -0.242524 0.196749 -0.109589 -0.625783 0.637640 0.101989 -0.471764 -0.563607 -0.294885 0.407633 -0.145756</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">392.454 -11.069 375.504 30.376 1.276 337.991</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.879 -7.535 305.398 23.371 -2.747 283.916</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">-10.3446 -0.0010 0.0008 0.0011 4.6468 7.2329 12.1539 17.9664 20.5120</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="153">9.5785 17.7615 20.1006 25.9651 29.9622 34.6726 36.2563 51.6731 53.2938 58.5632 60.2899 80.8049 82.4173 102.7230 109.9529 120.9839 132.3417 135.4256 141.4418 153.5986 165.1149 173.0403 183.8284 199.1068 213.5087 219.7928 228.5994 242.8677 257.0005 268.3572 281.8780 284.4358 303.0874 317.4640 328.7697 339.6868 346.6917 362.5428 371.5625 376.8153 393.8487 430.7225 436.2844 442.2159 455.0360 460.9681 462.2562 481.2945 488.4883 525.0289 549.7856 572.8351 574.2208 586.0640 600.8032 627.5448 644.3200 647.9424 670.1134 731.3628 757.5140 760.9842 776.6200 779.5425 786.0683 787.8783 799.1517 813.0022 845.0654 848.4692 878.7829 932.5500 946.8809 963.3930 995.2901 1023.3588 1037.6765 1073.4711 1077.8143 1081.6968 1087.7613 1095.1514 1123.3838 1126.0766 1154.7315 1156.4350 1180.2687 1180.7180 1182.2913 1183.2487 1186.5524 1199.5377 1207.1496 1213.9545 1214.7115 1215.4805 1226.0678 1229.1739 1250.7988 1261.6111 1268.4426 1288.2319 1289.7645 1298.2506 1311.9068 1320.4238 1340.5199 1359.8522 1376.9524 1382.2026 1394.6544 1403.7711 1421.3742 1424.9120 1429.0520 1450.5372 1455.1222 1480.0389 1482.3848 1482.4968 1483.1727 1483.4160 1492.2557 1492.3666 1493.3336 1495.2741 1496.0502 1507.3023 1520.0401 1687.4858 1723.6934 1741.6472 1793.3986 3076.9572 3078.0830 3080.7213 3082.6958 3097.5790 3100.4996 3101.9673 3133.6262 3157.5131 3159.0174 3161.1812 3162.6641 3191.2043 3193.1233 3198.7037 3224.3557 3266.1045 3577.9123 3588.6051 3847.4316</array>
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