<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-48</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">20-Jan-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">119</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">119</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">644</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">132</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N3O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N3O12P2)]</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="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="H" id="a23" x3="-1.22035" y3="-0.87055" z3="-1.1994"/>
<atom elementType="O" id="a24" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a25" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a26" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a27" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a28" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a29" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a30" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a31" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a32" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a33" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a34" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a35" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a36" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a37" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="C" id="a38" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a39" x3="1.56457" y3="3.28659" z3="4.84862"/>
<atom elementType="H" id="a40" x3="2.36138" y3="3.65928" z3="4.87309"/>
<atom elementType="N" id="a41" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a42" x3="1.39644" y3="1.56161" z3="0.41313"/>
<atom elementType="H" id="a43" x3="1.11395" y3="3.01359" z3="5.69857"/>
<atom elementType="C" id="a44" x3="-1.10041" y3="4.1475" z3="4.5089"/>
<atom elementType="H" id="a45" x3="-2.12135" y3="4.44909" z3="4.40105"/>
<atom elementType="O" id="a46" x3="-0.48419" y3="4.3914" z3="5.57865"/>
</atomArray>
<bondArray/>
<formula concise="C12H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</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=1/12C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;44;33;39;41;7;11;13;14;15;22;24;26;27;28;42;46;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1361,.7439,-.1404;-1.6142,.7439,-.1404;-1.1455,2.1918,-.1404;-3.6053,2.1882,-.244;-.486,2.3588,-.9663;-4.217,2.3359,-1.1692;-2.3732,3.0813,-.2736;-4.5031,2.5485,.9542;-5.5248,2.3481,.7073;-4.2192,1.9608,1.8021;-4.3509,3.9363,1.2636;-5.1897,4.8746,.106;-6.8243,4.376,.0443;-4.4703,4.6609,-1.4305;-5.1135,6.5251,.5465;-5.6959,7.3226,-.4877;-5.8043,8.3298,-.1432;-5.0625,7.3068,-1.3499;-6.657,6.928,-.7439;-3.5091,.2941,.7559;-1.2523,.2462,.7349;-1.1305,.0788,-1.3103;-1.2204,-.8706,-1.1994;-3.637,-.0261,-1.2364;-4.4212,-1.424,-.6406;-3.8811,-1.7466,.9495;-6.1117,-1.1673,-.6273;-4.0549,-2.7561,-1.6483;-5.0638,-3.7586,-1.4998;-5.951,-3.4504,-2.0125;-4.7141,-4.6808,-1.9149;-5.2812,-3.8948,-.461;-.4499,2.4894,1.1199;.8363,2.1383,1.3237;-1.062,3.129,2.1374;-.3902,3.4165,3.3545;-2.1138,3.42,1.9797;.896,3.0653,3.5583;1.5646,3.2866,4.8486;2.3614,3.6593,4.8731;1.508,2.4257,2.5408;1.3964,1.5616,.4131;1.1139,3.0136,5.6986;-1.1004,4.1475,4.5089;-2.1214,4.4491,4.401;-.4842,4.3914,5.5786;</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=71C.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=32GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=71C.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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">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 39 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">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 41 42 36 37 38 44 39 41 40 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5219 1.5222 1.07 1.43 1.5219 1.07 1.43 1.07 1.522 1.47 1.1189 1.522 1.54 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 0.96 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.3487 1.3487 1.4196 1.2147 1.4196 1.1027 1.3487 1.54 1.47 1.3487 0.88 1.0 1.07 1.2584</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="82">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 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36 36 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="82">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 41 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="82">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 41 42 42 36 37 37 38 44 44 39 41 41 40 43 43 38 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="82">107.9539 110.4015 110.5067 110.3901 110.5339 107.0727 107.9403 109.7736 109.7736 109.7736 109.7736 109.7804 109.7787 107.9138 109.7787 109.7787 109.7858 109.7787 110.4863 107.9735 110.411 110.431 107.0824 110.474 107.9592 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.8762 121.8762 116.2476 121.8777 116.749 121.3733 121.8742 116.7536 121.3722 121.8802 121.3716 116.7483 121.8186 116.2445 121.8139 120.0 120.0 120.0 121.8759 119.8865 120.2269 119.8865</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">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 42 33 33 37 37 35 35 44 44 35 35 38 38 36 36 41 41 36 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">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 35 35 35 35 36 36 36 36 36 36 36 36 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">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 41 41 36 36 36 36 38 38 38 38 44 44 44 44 39 39 39 39 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="103">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 41 42 41 42 36 37 36 37 38 38 38 44 38 44 39 41 39 41 45 46 45 46 40 43 40 43 34 34</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">644</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">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1095</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">644</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3421.0458793714</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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 95 out of a maximum of 242</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="132">0.00134 0.00189 0.00255 0.00339 0.00380 0.00484 0.00648 0.00719 0.00830 0.01026 0.01138 0.01175 0.01217 0.01542 0.01626 0.01699 0.01870 0.02009 0.02139 0.02244 0.02564 0.03055 0.03685 0.03871 0.04140 0.04557 0.05294 0.05557 0.05592 0.05740 0.05916 0.06448 0.06777 0.06992 0.07247 0.07898 0.07951 0.08130 0.08629 0.10134 0.10178 0.10576 0.10593 0.11793 0.11956 0.13788 0.13934 0.14860 0.15632 0.15805 0.15880 0.15910 0.15978 0.15987 0.16010 0.16039 0.16087 0.16108 0.16353 0.16510 0.16811 0.17213 0.17709 0.18256 0.19123 0.19674 0.19941 0.20635 0.22136 0.22398 0.22711 0.23032 0.23381 0.23989 0.24248 0.24719 0.25140 0.25204 0.25465 0.25738 0.26366 0.26629 0.27762 0.27837 0.28649 0.29673 0.29908 0.31481 0.31779 0.31840 0.33219 0.34084 0.34354 0.35104 0.35410 0.36180 0.36452 0.36964 0.37013 0.37178 0.37189 0.37213 0.37230 0.37234 0.37248 0.37273 0.37388 0.37509 0.37779 0.38882 0.39454 0.40305 0.40510 0.40881 0.41674 0.43513 0.43676 0.44638 0.45107 0.47418 0.47955 0.49454 0.50542 0.51289 0.53499 0.56229 0.58621 0.60761 0.64005 0.72309 0.80661 0.97542</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.64000958e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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</module>
<module cmlx:templateRef="preddelta">
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</list>
</module>
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3.539610 4.917509 4.121047 5.661368 4.611703 5.203675 4.339899 4.418924 3.819164 5.710918 6.801751 6.853295 6.860580 8.372685 9.359982 10.316307 9.415158 9.263969 2.083333 3.305741 4.000498 3.530482 2.792418 1.710000 0.000000 3.569903 4.910939 6.015339 4.205786 6.648143 4.019399 5.670328 4.346949 3.805759 4.389607 5.720393 6.155661 5.629116 6.108011 7.845214 8.501224 9.514412 8.569276 8.114464 3.289810 5.241014 5.180000 4.933672 2.792418 1.710000 2.792418 0.000000 3.920211 4.525555 5.934654 5.159533 6.274162 5.117043 6.228473 5.925632 5.810588 5.846499 7.304491 7.911603 7.835949 7.431894 9.595806 10.277232 11.323623 10.117621 10.068338 3.922019 4.748506 4.086963 3.433871 2.792418 1.710000 2.792418 2.792419 0.000000 5.082973 5.832671 7.253159 6.250528 7.659257 6.161878 7.451697 6.790906 6.509700 6.657908 8.207111 8.782186 8.464980 8.440731 10.485469 11.145302 12.186847 11.066389 10.831132 4.891853 5.963255 5.498422 4.816968 4.004622 2.569342 3.383202 2.928227 1.430000 0.000000 5.387062 6.316980 7.644072 6.357980 8.044139 6.099055 7.647742 6.847233 6.418877 6.843343 8.237526 8.623993 8.139175 8.265910 10.332529 10.883397 11.928539 10.814129 10.479473 5.258184 6.579599 6.015464 5.449371 4.205101 2.885923 3.995070 2.675308 2.051796 1.070000 0.000000 5.921645 6.495002 7.944545 7.155715 8.266379 7.073608 8.271875 7.780654 7.545748 7.627012 9.191776 9.778292 9.503497 9.357429 11.479970 12.127739 13.175844 12.005885 11.828326 5.773640 6.578830 5.988451 5.218824 4.825637 3.509411 4.184240 3.994467 2.051796 1.070000 1.747303 0.000000 5.120686 5.921701 7.365655 6.313352 7.896633 6.360383 7.560256 6.642594 6.355938 6.366889 8.072520 8.788146 8.428657 8.648556 10.469817 11.225076 12.239902 11.238858 10.913524 4.708302 5.900018 5.808508 5.116776 4.274494 2.622301 2.926512 2.855979 2.051796 1.070000 1.747303 1.747303 0.000000 3.442532 2.447653 1.470000 3.450756 2.090615 4.410814 2.447749 4.057047 5.093599 3.866815 4.163154 5.402148 6.734154 5.232956 6.193924 7.312010 8.023419 7.112139 7.855105 3.782925 2.413291 3.489993 4.154778 4.694439 5.846851 5.453958 6.962824 6.940802 8.196892 8.680757 8.877233 8.160794 0.000000 4.457317 3.176945 2.464528 4.710401 2.653538 5.638250 3.706970 5.367851 6.394284 5.081111 5.490260 6.729260 8.082577 6.489164 7.432891 8.533971 9.196955 8.285923 9.130452 4.754509 2.878972 3.879092 4.432699 5.590081 6.647504 6.122519 7.937761 7.530692 8.806605 9.403741 9.369881 8.775303 1.348713 0.000000 3.896025 3.343955 2.464504 3.608964 3.249277 4.638664 2.744908 3.684872 4.750934 3.383028 3.497439 4.920568 6.256183 5.166561 5.520788 6.778736 7.398580 6.754152 7.351062 3.991635 3.211469 4.603760 5.211085 5.288437 6.303281 5.755817 7.183417 7.610736 8.756865 9.187606 9.526340 8.595717 1.348685 2.290606 0.000000 5.186213 4.566739 3.779499 4.979419 4.449364 6.022986 4.148213 4.840531 5.874745 4.380620 4.508764 5.976145 7.298970 6.410306 6.313295 7.627019 8.104750 7.687354 8.270427 5.121402 4.201870 5.783392 6.309131 6.593089 7.459200 6.680344 8.342729 8.749750 9.843172 10.338285 10.584290 9.588191 2.419957 2.694779 1.419589 0.000000 3.563877 3.450457 2.634566 2.947304 3.529100 3.938853 2.293312 2.742240 3.795067 2.567730 2.404975 3.884329 5.181515 4.326949 4.549061 5.843841 6.498681 5.906579 6.353311 3.635270 3.516299 4.791033 5.414159 4.953620 5.971102 5.556762 6.619871 7.421185 8.505364 8.824016 9.356867 8.336333 2.091334 3.282653 1.102654 2.204738 0.000000 5.943663 5.036943 4.314075 5.957210 4.783422 7.001752 5.037000 6.016508 7.061740 5.519846 5.792528 7.226849 8.582977 7.498726 7.560029 8.828803 9.290251 8.808101 9.511868 5.910772 4.531437 6.060427 6.527303 7.286553 8.127554 7.265007 9.194673 9.247092 10.376382 10.971278 11.019561 10.136802 2.844075 2.420001 2.420036 1.348695 3.417072 0.000000 7.311099 6.439002 5.782181 7.339552 6.235299 8.399138 6.464177 7.247624 8.263765 6.670136 6.947437 8.404448 9.728329 8.816797 8.578589 9.873239 10.229951 9.924745 10.589126 7.172650 5.839623 7.448824 7.849592 8.663587 9.388864 8.378011 10.428246 10.502493 11.570333 12.204310 12.192031 11.252922 4.312401 3.778090 3.778149 2.463826 4.666795 1.470000 0.000000 7.991062 7.031386 6.291820 7.996883 6.625501 9.029772 7.017047 7.982026 9.014660 7.457845 7.626228 9.012286 10.402231 9.349354 9.099748 10.347873 10.660888 10.350976 11.115997 7.920707 6.467774 7.952780 8.379933 9.321401 10.111579 9.142548 11.195698 11.173815 12.278932 12.924936 12.872282 11.996870 4.833026 4.151801 4.414145 3.152189 5.334440 2.056429 0.880000 0.000000 5.620101 4.445916 3.779527 5.827339 4.034896 6.822680 4.838884 6.218222 7.268293 5.793334 6.183836 7.535592 8.914205 7.517167 8.039051 9.222181 9.774034 9.062734 9.885685 5.735944 3.953584 5.224986 5.683192 6.837419 7.752270 6.998781 9.000427 8.680220 9.887451 10.530830 10.443696 9.749518 2.420004 1.419568 2.694858 2.290593 3.797492 1.348733 2.463803 2.772982 0.000000 4.638850 3.168476 2.676718 5.083494 2.466159 5.883413 4.122066 6.005947 6.971970 5.798577 6.276466 7.378871 8.696942 6.886462 8.187377 9.181656 9.897906 8.822271 9.746499 5.078210 2.974778 3.399130 3.919602 5.529699 6.623375 6.251696 8.056193 7.253224 8.584798 9.218926 9.040242 8.667571 2.183860 1.214700 3.387250 3.909458 4.269562 3.521906 4.762075 5.022206 2.299153 0.000000 7.570230 6.832900 6.314617 7.633286 6.885433 8.720412 6.916066 7.367280 8.332349 6.688288 7.098213 8.629982 9.840818 9.204423 8.812210 10.159342 10.499997 10.308241 10.826585 7.293672 6.155933 7.923014 8.253331 8.938964 9.513958 8.376359 10.474102 10.676267 11.655210 12.294579 12.293663 11.250043 4.866673 4.470189 4.174935 2.814173 4.941020 2.151953 1.000000 1.629233 3.236115 5.488523 0.000000 6.111044 5.784883 5.044138 5.718707 5.792660 6.725827 5.062540 5.174079 6.104485 4.672809 4.598051 6.052834 7.262712 6.848099 6.120301 7.494416 7.826867 7.746222 8.136231 5.893638 5.430131 7.100565 7.601309 7.540655 8.281720 7.425747 8.929770 9.710814 10.692036 11.125851 11.500526 10.337157 3.828545 4.234754 2.581281 1.540000 2.820160 2.461740 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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H17N3O12P2(2-)</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="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.506477" y3="-0.542645" z3="0.168427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.708897" y3="-1.597947" z3="0.920926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.511998" y3="-0.919959" z3="1.525747">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="0.833541" y3="0.803823" z3="0.394534">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-0.539695" y3="-1.097989" z3="2.580468">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.536939" y3="1.513506" z3="0.898129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="-0.327948" y3="3.694258" z3="0.012659">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="2.858849" y3="-0.511662" z3="0.63214">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="3.006318" y3="-1.967225" z3="-1.746345">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.936788" y3="0.182541" z3="-0.396597">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<bondArray/>
<formula concise="C12H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
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</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-2.192581" y3="-1.0784" z3="0.447621">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-3.419645" y3="-1.586555" z3="0.097685">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-2.060456" y3="-0.025822" z3="0.675795">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-3.475912" y3="-2.999411" z3="-0.189763">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="-4.622743" y3="-3.557282" z3="-0.571538">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-4.650731" y3="-4.549518" z3="-0.765986">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="-2.399315" y3="-3.777623" z3="-0.077361">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="-0.18887" y3="-3.929312" z3="0.451499">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-5.457501" y3="-2.990176" z3="-0.65489">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="-4.53669" y3="-0.668054" z3="0.026856">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-4.294665" y3="0.380834" z3="0.269628">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="-5.685715" y3="-0.982196" z3="-0.281714">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;44;33;39;41;7;11;13;14;15;22;24;26;27;28;42;46;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8041,-.0502,-.5253;1.2705,-1.4887,-.2929;.2402,-1.3057,.8502;.6654,.8194,-.0185;.5713,-1.804,1.7636;1.0422,1.755,.4025;.1149,.0721,1.0826;-.3568,1.1054,-1.1138;.1111,1.7534,-1.862;-.6844,.1859,-1.61;-1.5409,1.7125,-.601;-1.4698,3.2045,.0588;-.4888,4.0528,-.7131;-1.3107,3.1099,1.557;-3.0043,3.5987,-.3071;-3.5441,4.7596,.3411;-4.5356,4.9205,-.0812;-3.625,4.5925,1.4181;-2.9199,5.637,.1462;2.0263,.1334,-1.5811;.7571,-1.8216,-1.204;2.2699,-2.4026,.0895;3.0908,-2.1881,-.4075;2.9483,.2045,.2881;4.4186,.0406,-.4056;4.4544,-1.2942,-1.1276;4.7971,1.27,-1.188;5.2355,-.0294,.9896;6.6636,.1109,.9171;6.9296,1.1114,.5677;7.0412,-.0395,1.9277;7.0918,-.6443,.2515;-1.108,-1.8564,.5113;-1.2118,-3.2529,.2912;-2.1926,-1.0784,.4476;-3.4196,-1.5866,.0977;-2.0605,-.0258,.6758;-3.4759,-2.9994,-.1898;-4.6227,-3.5573,-.5715;-4.6507,-4.5495,-.766;-2.3993,-3.7776,-.0774;-.1889,-3.9293,.4515;-5.4575,-2.9902,-.6549;-4.5367,-.6681,.0269;-4.2947,.3808,.2696;-5.6857,-.9822,-.2817;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1810291 0.1010555 0.0686515</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:integer" dictRef="x:elementType" size="46">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 1 7 8 1 6 1 8</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006011394 0.016686656 -0.008409270</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006630350 -0.014674561 -0.024013761</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.050918403 0.016647350 -0.000819010</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007349988 0.014344532 -0.012142848</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009231719 0.008701816 -0.008435263</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020161965 0.001282951 0.010005239</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018483773 -0.063478782 0.006676933</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.049931137 -0.033117750 -0.090588901</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.045064042 0.023196340 0.106225447</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004445083 0.010658036 0.027435465</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.101493755 0.034381048 0.014307413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011508738 -0.000799851 0.002450789</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.082989228 -0.035726945 0.018284896</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.165126115 -0.095049683 -0.080604643</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.167908258 0.067284576 0.000260381</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003418232 0.005667399 -0.002312916</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.023465354 -0.020924315 -0.023485496</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007487260 0.006956115 0.000639648</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.056335442 -0.010427232 0.018097285</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.018622676 0.004729833 -0.006733844</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.050963961 -0.001374861 -0.039552377</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.167908258</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.040030156</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">-2217.15885551</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT388077.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T20:51:59.000</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H N O H C H O</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.372247 0.508955 -0.182073 -0.623763 0.252126 0.230424 -0.312088 -0.471365 0.225685 0.218246 -0.436058 1.763375 -0.964216 -0.921459 -0.562665 -0.322744 0.199440 0.193547 0.186421 0.217826 0.229184 -0.577244 0.441766 -0.443420 1.710376 -0.868894 -0.962387 -0.577374 -0.276360 0.192798 0.195840 0.184448 -0.098118 0.638624 0.241124 0.282765 0.249917 0.033752 -0.699827 0.343174 -0.381899 -0.609297 0.377708 -0.193698 0.207036 -0.467362</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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H N O H C H O</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.863375 0.181074 -0.046188 0.561805 0.233222 0.219739 -0.379008 -0.401003 0.215101 0.217106 -0.748494 2.148010 -0.964161 -0.955360 -0.735245 -0.287862 0.187588 0.185143 0.182527 0.224052 0.220652 -0.638989 0.454734 -0.790138 2.122323 -0.980225 -0.961013 -0.717801 -0.275922 0.187713 0.189584 0.184954 -0.156100 0.659903 -1.033252 1.219739 0.272690 0.143356 -0.623644 0.397011 -0.496948 -0.642294 0.403251 0.052224 0.191169 -0.557647</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">-14.7614 -6.9266 -0.4206</array>
<scalar dataType="xsd:double" dictRef="x:dipole">16.3112</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-267.8547 -284.4354 -203.0610</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3268 22.2476 6.2656</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.0710 -32.6517 48.7227 15.3268 22.2476 6.2656</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.9627 18.6032 -5.2935 -133.8599 -44.9096 143.2020 -24.5114 -37.7597 -6.9534 -6.9958</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12927.0185 -7745.0421 -771.0396 61.6150 799.0460 35.4742 249.3560 99.6985 -52.2146 -2740.0155 -2306.8337 -1349.9522 183.3849 125.4737 25.7719</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2217.1588555</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.073E-9</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</property>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-1.038242" y3="3.468719" z3="1.606534">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-0.398402" y3="4.177097" z3="2.59404">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.849423" y3="3.90474" z3="1.032677">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.661766" y3="3.494544" z3="3.295554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="1.303532" y3="4.103588" z3="4.290238">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.047947" y3="3.616486" z3="4.771595">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="1.028943" y3="2.255086" z3="2.969618">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="0.717241" y3="0.458594" z3="1.604251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="1.050782" y3="5.048869" z3="4.550889">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="-0.850637" y3="5.526735" z3="2.85939">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-1.685914" y3="5.872079" z3="2.226357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="-0.377194" y3="6.26992" z3="3.718276">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;44;33;39;41;7;11;13;14;15;22;24;26;27;28;42;46;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5752,.3048,.3693;-2.1067,.1533,.8475;-1.4139,1.4155,.2741;-3.7136,1.8051,.1707;-.6802,1.1504,-.4898;-4.414,2.032,-.6371;-2.4143,2.2206,-.2908;-4.1415,2.5074,1.4553;-5.17,2.2106,1.6849;-3.5044,2.2261,2.3003;-4.0448,3.9263,1.3519;-5.0036,4.7328,.3047;-6.368,4.0887,.2689;-4.2829,4.9568,-1.0027;-5.027,6.1139,1.1628;-5.5273,7.2806,.4937;-5.5501,8.0797,1.2342;-4.8665,7.5607,-.3305;-6.5397,7.1062,.1167;-4.2834,-.0815,1.109;-2.0916,.1889,1.9443;-1.4783,-1.0111,.3685;-2.1392,-1.7392,.3647;-3.7648,-.3263,-.8961;-4.402,-1.831,-.9008;-3.6356,-2.6719,.1041;-5.9024,-1.7926,-.7818;-3.9521,-2.1794,-2.4157;-4.5428,-3.341,-3.0207;-5.6184,-3.1972,-3.1486;-4.0681,-3.4585,-3.9941;-4.3537,-4.2306,-2.4128;-.6962,2.2095,1.3182;.3961,1.5928,1.9786;-1.0382,3.4687,1.6065;-.3984,4.1771,2.594;-1.8494,3.9047,1.0327;.6618,3.4945,3.2956;1.3035,4.1036,4.2902;2.0479,3.6165,4.7716;1.0289,2.2551,2.9696;.7172,.4586,1.6043;1.0508,5.0489,4.5509;-.8506,5.5267,2.8594;-1.6859,5.8721,2.2264;-.3772,6.2699,3.7183;</scalar>
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<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</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 = -2 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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">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 39 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">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 41 42 36 37 38 44 39 41 40 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5518 1.5197 1.0945 1.4267 1.5498 1.0975 1.4072 1.0918 1.4029 1.4953 1.093 1.4401 1.5253 1.0949 1.095 1.426 1.6329 1.5092 1.5096 1.626 1.435 1.0897 1.093 1.0943 0.9833 1.634 1.5181 1.5056 1.6182 1.4368 1.0927 1.0893 1.094 1.4175 1.3363 1.3495 1.2368 1.3734 1.0851 1.4429 1.4479 1.3312 1.3332 1.0115 1.0126 1.1035 1.2305</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="82">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="82">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 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36 36 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="82">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 41 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="82">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 41 42 42 36 37 37 38 44 44 39 41 41 40 43 43 38 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="82">102.873 111.6973 110.8478 112.197 107.9787 110.9349 103.2746 108.5322 113.483 109.706 110.3843 111.1487 111.1954 107.3087 112.8738 109.6819 107.1539 108.5867 111.0936 104.1535 111.7184 106.3447 110.3129 112.9643 110.414 108.3786 111.6195 112.2169 108.3659 110.4057 105.7899 119.8782 109.587 110.3854 95.1361 118.3161 111.2259 109.7496 116.7132 106.6618 110.438 110.7124 109.7037 109.3676 109.8977 108.2917 117.4959 108.1392 111.4036 95.3089 117.7038 111.1054 110.8879 116.9988 110.3374 106.5185 110.6324 109.7939 110.0105 109.4845 117.6543 121.8808 120.4437 119.3352 117.2593 123.4055 121.4571 117.1241 121.4167 116.6076 117.8409 125.5438 120.0703 121.5535 118.3755 119.3438 119.9394 120.7135 120.4409 115.0245 124.8001 120.1745</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">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 42 33 33 37 37 35 35 44 44 35 35 38 38 36 36 41 41 36 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">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 35 35 35 35 36 36 36 36 36 36 36 36 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">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 41 41 36 36 36 36 38 38 38 38 44 44 44 44 39 39 39 39 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="103">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 41 42 41 42 36 37 36 37 38 38 38 44 38 44 39 41 39 41 45 46 45 46 40 43 40 43 34 34</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.48 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">0.00048552 0.00000028</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 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</array>
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<array dataType="xsd:double" dictRef="cc:newval" size="232">2.93244 2.87188 2.06823 2.69612 2.92864 2.07395 2.65929 2.06323 2.65111 2.82562 2.06545 2.72141 2.88231 2.06902 2.06922 2.69473 3.08571 2.85199 2.85281 3.07276 2.71174 2.05915 2.06541 2.06784 1.85817 3.08787 2.86870 2.84510 3.05803 2.71516 2.06483 2.05847 2.06728 2.67877 2.52531 2.55023 2.33721 2.59544 2.05054 2.72668 2.73615 2.51567 2.51930 1.91145 1.91355 2.08529 2.32533 1.79546 1.94949 1.93465 1.95822 1.88457 1.93619 1.80248 1.89425 1.98064 1.91472 1.92659 1.93991 1.94073 1.87288 1.97002 1.91430 1.87021 1.89518 1.93896 1.81781 1.94985 1.85607 1.92533 1.97161 1.92708 1.89156 1.94813 1.95859 1.89134 1.92693 1.84637 2.09226 1.91264 1.92659 1.66046 2.06501 1.94126 1.91548 2.03703 1.86160 1.92749 1.93231 1.91470 1.90882 1.91807 1.89004 2.05073 1.88735 1.94436 1.66348 2.05435 1.93914 1.93535 2.04204 1.92574 1.85909 1.93093 1.91627 1.92004 1.91085 2.05347 2.12721 2.10213 2.08279 2.04656 2.15384 2.11983 2.04420 2.11912 2.03518 2.05672 2.19115 2.09562 2.12151 2.06605 2.08294 2.09334 2.10685 2.10209 2.00756 2.17817 2.09744 -0.42917 1.60222 -2.51516 -2.53285 -0.50147 1.66434 1.58148 -2.67032 -0.50450 2.58916 0.59772 -1.53588 -1.59634 2.69541 0.56181 0.54268 -1.44876 2.70083 1.71083 -2.61804 -0.46558 -1.97993 0.11355 2.20080 2.28644 -1.90327 0.18398 0.14291 2.23638 -1.95955 -0.65612 -2.66976 1.48468 0.27694 2.38718 -1.85757 1.11036 -2.06026 -1.03196 2.08061 -3.09848 0.01408 -0.56116 -2.61079 1.55804 -1.19181 0.88971 2.95894 0.97401 3.05554 -1.15842 3.04862 -1.15304 0.91619 1.13806 -0.97414 -3.01679 0.64810 -1.65601 2.64994 2.90530 -1.39995 0.91876 3.05838 -1.14524 0.98322 -0.85504 1.42846 -2.84936 -2.91147 1.42085 -0.89867 1.13871 -3.06546 -0.99011 -3.08821 0.05327 0.08198 -3.05973 3.10810 -0.02430 -0.06332 3.08747 -0.03964 3.10207 0.00496 -3.12001 3.13697 0.01199 -3.10937 0.03771 0.01417 -3.12194 -0.00350 3.13212 -3.12683 0.00878 -3.13656 -0.00627 -0.00028 3.13002 -0.01915 3.12783</array>
</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.003064 0.000486</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 YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-6.791170e-09</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">644</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">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">644</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1095</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">644</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">119</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3512.5721204225</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="1081">0.000000 1.551780 0.000000 2.431916 1.549768 0.000000 1.519735 2.401755 2.334832 0.000000 3.135992 2.194853 1.091818 3.172810 0.000000 2.167905 3.325193 3.195527 1.092987 3.839339 0.000000 2.335339 2.379841 1.402905 1.440107 2.047429 2.038243 0.000000 2.520220 3.170361 3.166597 1.525254 4.195861 2.162976 2.472710 0.000000 2.811777 3.783799 4.090381 2.139679 5.100178 2.448511 3.390813 1.094879 0.000000 2.724915 2.891458 3.022057 2.180842 4.113117 3.081135 2.811064 1.094982 1.775736 0.000000 3.781770 4.271554 3.793161 2.450430 4.734817 2.771493 2.875220 1.425983 2.078681 2.020438 0.000000 4.653203 5.445945 4.887969 3.202141 5.670743 2.920503 3.656625 2.649459 2.880014 3.537434 1.632887 0.000000 4.703968 5.829202 5.629309 3.502826 6.446700 2.978030 4.408478 2.977446 2.639591 3.974364 2.568330 1.509206 0.000000 4.901451 5.588519 4.733098 3.410848 5.266020 2.950441 3.388986 3.472902 3.943588 4.355691 2.581216 1.509642 2.591937 0.000000 6.040097 6.644938 5.993283 4.612438 6.801609 4.503009 4.908878 3.725088 3.940670 4.327436 2.405349 1.626037 2.588172 2.565536 0.000000 7.244873 7.913483 7.167178 5.777092 7.876639 5.483252 5.992534 5.062456 5.220323 5.736147 3.766332 2.607870 3.308412 3.031203 1.434989 0.000000 8.068299 8.650628 7.902035 6.623751 8.643118 6.431727 6.818246 5.751825 5.898669 6.291713 4.419279 3.516230 4.186751 4.045034 2.035486 1.089654 0.000000 7.403104 7.992069 7.074625 5.891305 7.657864 5.555680 5.876414 5.408399 5.725238 6.101989 4.088330 2.901593 3.829999 2.751920 2.085458 1.092973 1.784660 0.000000 7.423738 8.278158 7.660527 6.007629 8.376974 5.552903 6.407408 5.356547 5.320064 6.147888 4.226333 2.833352 3.026298 3.311569 2.089808 1.094253 1.782013 1.790550 0.000000 1.094462 2.204915 3.342516 2.182704 4.130024 2.744564 3.279107 2.615792 2.524097 2.711300 4.022261 4.933870 4.737188 5.462870 6.240027 7.491706 8.259817 7.798410 7.598586 0.000000 2.166812 1.097483 2.180202 2.896331 2.973403 3.931207 3.037671 3.133161 3.692049 2.504626 4.258480 5.640534 6.025169 6.018232 6.658292 8.012535 8.644681 8.198710 8.424700 2.361172 0.000000 2.475608 1.407231 2.429270 3.600952 2.458801 4.346281 3.428470 4.544614 5.073543 4.279783 5.650892 6.739801 7.065862 6.735076 7.999339 9.228355 9.998584 9.243631 9.569347 3.046545 2.073448 0.000000 2.497998 1.953404 3.238242 3.883104 3.347922 4.516674 4.023059 4.819958 5.150656 4.618862 6.058403 7.077835 7.201082 7.162468 8.405166 9.636000 10.430758 9.716474 9.882690 2.810659 2.492933 0.983309 0.000000 1.426725 2.453448 3.151232 2.384041 3.443961 2.459701 2.945660 3.701464 3.882246 4.098732 4.818414 5.345252 5.256004 5.309481 6.878081 7.931143 8.853600 7.983663 7.998034 2.085487 3.336604 2.701174 2.495713 0.000000 2.618820 3.501758 4.566059 3.852665 4.786400 3.871967 4.553906 4.943732 4.858967 5.245249 6.192657 6.700663 6.346271 6.789535 8.232212 9.286091 10.202810 9.420444 9.245470 2.667206 4.184780 3.291112 2.594296 1.634019 0.000000 2.989094 3.297287 4.655293 4.478198 4.867984 4.825162 5.058054 5.376520 5.356482 5.369469 6.727674 7.532749 7.293733 7.735682 8.958059 10.138190 10.979048 10.315571 10.200319 2.853050 3.735548 2.735340 1.782443 2.553236 1.518054 0.000000 3.337635 4.565985 5.617264 4.317588 6.001512 4.106570 5.339813 5.157087 4.758814 5.603551 6.380433 6.676090 5.992524 6.944487 8.189034 9.170111 10.082204 9.421356 8.966802 3.020581 5.087231 4.637497 3.934322 2.594669 1.505562 2.587720 0.000000 3.750922 4.415357 5.157595 4.756298 5.049977 4.594798 5.122447 6.081625 6.129399 6.469101 7.175180 7.502333 7.234044 7.282176 9.096068 10.021808 11.005600 10.002657 9.966488 4.115128 5.299027 3.903390 3.348331 2.403759 1.618244 2.586959 2.573473 0.000000 5.071539 5.753958 6.578031 6.111903 6.441936 5.879402 6.550894 7.375620 7.304535 7.770745 8.496033 8.744044 8.327839 8.543593 10.350407 11.231169 12.229118 11.233423 11.089463 5.267480 6.566582 5.128990 4.450229 3.769313 2.606562 3.321963 3.042836 1.436800 0.000000 5.367886 6.287012 7.118277 6.298335 7.096275 5.924740 6.912706 7.477938 7.266877 7.973185 8.571801 8.671172 8.082386 8.536722 10.277828 11.093198 12.098831 11.146297 10.847677 5.442124 7.059838 5.855708 5.155003 4.092855 2.898056 3.845460 2.766819 2.085563 1.092665 0.000000 5.783132 6.350835 7.001299 6.721371 6.708228 6.444729 6.978627 8.080418 8.099592 8.500107 9.116823 9.298039 8.967849 8.933720 10.915277 11.730230 12.753876 11.639706 11.602651 6.123066 7.243905 5.632837 5.067137 4.415895 3.511235 4.195353 4.056930 2.034931 1.089293 1.785103 0.000000 5.377324 5.907367 6.909423 6.596487 6.793227 6.509722 7.062681 7.772218 7.677594 8.038858 8.989096 9.388843 8.969862 9.295196 10.965653 11.930310 12.894746 11.984728 11.819496 5.442675 6.605511 5.135027 4.338852 4.229708 2.836642 3.046282 3.316938 2.090181 1.093958 1.791292 1.782765 0.000000 3.580141 2.537530 1.495257 3.253540 2.095440 4.204463 2.353970 3.460883 4.488862 2.975034 3.763277 5.093994 6.066456 5.079268 5.833063 7.052388 7.617569 6.981829 7.718080 4.261570 2.534152 3.447608 4.310868 4.555260 5.914633 5.826017 6.894333 6.618598 8.026930 8.568169 8.468596 8.292940 0.000000 4.474404 3.100921 2.492542 4.494835 2.728917 5.492932 3.666424 4.658328 5.608005 3.964659 5.055691 6.466746 7.409805 6.488253 7.107449 8.345237 8.831287 8.285121 9.053729 5.045570 2.856705 3.589737 4.487150 5.409285 6.560125 6.160853 7.664975 7.241993 8.586552 9.241573 9.006549 8.703845 1.417540 0.000000 4.239987 3.565043 2.476343 3.462211 3.146004 4.300473 2.655434 3.252229 4.319800 2.847308 3.051837 4.360835 5.529878 4.421551 4.806657 5.993380 6.461947 5.928932 6.761436 4.835575 3.461340 4.668537 5.465938 5.300919 6.759320 6.834535 7.552858 7.521305 8.947966 9.382094 9.409228 9.296588 1.336339 2.390582 0.000000 5.480549 4.707383 3.746976 4.742322 4.330154 5.582750 4.026688 4.253841 5.240432 3.679635 3.860318 5.172790 6.407012 5.351045 5.217620 6.352076 6.604519 6.321859 7.241024 5.952682 4.381194 5.747757 6.557639 6.617752 8.021204 7.974213 8.793608 8.839184 10.257867 10.705447 10.731853 10.554708 2.363853 2.772836 1.373450 0.000000 4.046995 3.764765 2.638482 2.937130 3.357290 3.587839 2.215212 2.717462 3.784442 2.676458 2.218583 3.341346 4.586329 3.342346 3.872235 5.021338 5.582651 4.932268 5.752144 4.671209 3.833694 4.974376 5.690698 5.028995 6.569051 6.877866 7.223487 7.302674 8.728428 9.062334 9.187406 9.182930 2.070136 3.358909 1.085099 2.148836 0.000000 6.057185 4.982096 4.214253 5.635862 4.650221 6.585486 4.893585 5.237563 6.184861 4.467246 5.110387 6.524946 7.676636 6.712876 6.616017 7.777484 7.991268 7.761699 8.660850 6.482605 4.509348 5.783466 6.620202 7.194698 8.462410 8.165643 9.363054 9.279000 10.663395 11.213699 11.129038 10.835945 2.721225 2.328428 2.396556 1.442898 3.405134 0.000000 7.321662 6.251955 5.544324 6.886614 5.958604 7.826928 6.193061 6.342930 7.230364 5.531808 6.104910 7.487341 8.661597 7.742818 7.341519 8.436082 8.492434 8.448226 9.378185 7.671343 5.688163 7.019886 7.835818 8.497672 9.732376 9.371549 10.602632 10.586181 11.960441 12.512031 12.436632 12.099308 4.052049 3.531450 3.617904 2.403969 4.537881 1.331238 0.000000 7.871937 6.682322 6.087365 7.592431 6.419212 8.574490 6.891163 7.108924 7.975167 6.234496 6.993706 8.421615 9.556401 8.672851 8.325587 9.439841 9.495479 9.455062 10.372744 8.196111 6.072712 7.296326 8.101598 9.025343 10.171179 9.676356 11.104326 11.011367 12.351733 12.958728 12.817908 12.416640 4.629833 3.824224 4.423122 3.322747 5.408520 2.028562 1.011497 0.000000 5.635915 4.330503 3.733369 5.525247 4.013581 6.533315 4.742092 5.393513 6.330841 4.582568 5.581491 7.045043 8.085179 7.161977 7.404683 8.623828 8.956664 8.590515 9.431698 6.094505 3.880481 4.870333 5.725099 6.677399 7.821209 7.365069 8.860030 8.571886 9.911868 10.552116 10.349792 10.000355 2.388528 1.349524 2.757563 2.423323 3.841625 1.333158 2.288317 2.477680 0.000000 4.469218 2.939504 2.688217 4.847754 2.610809 5.816286 4.062296 5.275114 6.142934 4.629336 5.896280 7.258523 8.072217 7.213249 8.073001 9.314909 9.874100 9.239140 9.953239 5.054092 2.842142 2.916763 3.811279 5.191992 6.142002 5.567545 7.387858 6.702387 7.968418 8.723230 8.341736 7.989964 2.268283 1.236802 3.484620 4.006446 4.334787 3.475713 4.565550 4.666383 2.277887 0.000000 7.835291 6.902995 6.129186 7.239310 6.603226 8.116717 6.591519 6.557534 7.414057 5.812289 6.120340 7.401716 8.619470 7.700581 7.039389 8.044418 7.984884 8.071669 9.028286 8.162180 6.347307 7.785373 8.589391 9.041705 10.333737 10.067092 11.117096 11.216506 12.609834 13.105639 13.099431 12.798808 4.643690 4.357716 3.940827 2.586383 4.700855 2.035467 1.012609 1.759196 3.210314 5.464847 0.000000 6.394736 5.873576 4.889110 5.410755 5.513464 6.093976 4.826964 4.681605 5.570774 4.271884 3.877689 4.940014 6.262557 5.198174 4.545907 5.526646 5.589638 5.517229 6.510177 6.804420 5.556078 7.024380 7.789568 7.540187 8.993728 9.086549 9.609958 9.840217 11.262548 11.616136 11.749763 11.630676 3.661028 4.219719 2.416665 1.447912 2.639189 2.570486 2.951799 3.963252 3.774739 5.451575 2.589386 0.000000 6.165463 5.897654 4.873052 4.987747 5.539238 5.512564 4.494471 4.236193 5.083200 4.074954 3.180396 3.999703 5.379018 4.243695 3.514621 4.443240 4.559614 4.416479 5.434415 6.590941 5.704632 7.132533 7.848728 7.245118 8.746044 9.016930 9.250689 9.566097 10.980662 11.251957 11.464238 11.432524 3.901138 4.765339 2.565112 2.160056 2.306953 3.508198 4.040291 5.050510 4.583178 5.955501 3.683834 1.103486 0.000000 7.551543 6.974618 6.041742 6.606938 6.633928 7.295582 6.051435 5.783373 6.601835 5.304933 4.954132 5.951355 7.248824 6.266301 5.308076 6.159794 6.017076 6.181654 7.186587 7.899840 6.562407 8.089923 8.859841 8.733778 10.156746 10.180164 10.760244 11.036137 12.455388 12.816031 12.951671 12.793090 4.727473 5.049746 3.569757 2.375766 3.869622 2.993466 2.800888 3.745864 4.319328 6.280000 2.055073 1.230511 2.024067 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H17N3O12P2(2-)</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="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.804132" y3="-0.050165" z3="-0.525263">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="1.270482" y3="-1.488656" z3="-0.292928">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.240217" y3="-1.30569" z3="0.85025">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="0.665403" y3="0.819374" z3="-0.018516">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="0.571323" y3="-1.804002" z3="1.763553">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.042229" y3="1.754979" z3="0.402515">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.114876" y3="0.072148" z3="1.082611">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-0.356837" y3="1.105418" z3="-1.11378">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.111123" y3="1.753393" z3="-1.862048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.68438" y3="0.185942" z3="-1.610031">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="-1.540853" y3="1.712539" z3="-0.601008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="-1.469759" y3="3.204498" z3="0.058783">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-0.488797" y3="4.052825" z3="-0.71307">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="-1.310733" y3="3.109875" z3="1.557041">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="-3.00427" y3="3.59873" z3="-0.307076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-3.544089" y3="4.759637" z3="0.341064">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-4.535615" y3="4.920539" z3="-0.08123">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-3.624979" y3="4.592452" z3="1.418141">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-2.919922" y3="5.637041" z3="0.146215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="2.026257" y3="0.133391" z3="-1.581111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.757105" y3="-1.821644" z3="-1.203989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="2.269889" y3="-2.402551" z3="0.089541">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="3.090777" y3="-2.188076" z3="-0.407488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="2.948283" y3="0.204494" z3="0.288131">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="4.418639" y3="0.040635" z3="-0.405572">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="4.454445" y3="-1.294236" z3="-1.127602">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="4.79709" y3="1.269987" z3="-1.187995">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="5.235471" y3="-0.029449" z3="0.98963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="6.663565" y3="0.110862" z3="0.91713">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="6.929593" y3="1.111395" z3="0.567729">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="7.041242" y3="-0.039483" z3="1.927732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="7.091793" y3="-0.644278" z3="0.251451">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="-1.107963" y3="-1.85644" z3="0.511308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-1.21184" y3="-3.252922" z3="0.291158">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-2.192581" y3="-1.0784" z3="0.447621">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-3.419645" y3="-1.586555" z3="0.097685">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-2.060456" y3="-0.025822" z3="0.675795">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-3.475912" y3="-2.999411" z3="-0.189763">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="-4.622743" y3="-3.557282" z3="-0.571538">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-4.650731" y3="-4.549518" z3="-0.765986">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="-2.399315" y3="-3.777623" z3="-0.077361">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="-0.18887" y3="-3.929312" z3="0.451499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-5.457501" y3="-2.990176" z3="-0.65489">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="-4.53669" y3="-0.668054" z3="0.026856">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-4.294665" y3="0.380834" z3="0.269628">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="-5.685715" y3="-0.982196" z3="-0.281714">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;44;33;39;41;7;11;13;14;15;22;24;26;27;28;42;46;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8041,-.0502,-.5253;1.2705,-1.4887,-.2929;.2402,-1.3057,.8502;.6654,.8194,-.0185;.5713,-1.804,1.7636;1.0422,1.755,.4025;.1149,.0721,1.0826;-.3568,1.1054,-1.1138;.1111,1.7534,-1.862;-.6844,.1859,-1.61;-1.5409,1.7125,-.601;-1.4698,3.2045,.0588;-.4888,4.0528,-.7131;-1.3107,3.1099,1.557;-3.0043,3.5987,-.3071;-3.5441,4.7596,.3411;-4.5356,4.9205,-.0812;-3.625,4.5925,1.4181;-2.9199,5.637,.1462;2.0263,.1334,-1.5811;.7571,-1.8216,-1.204;2.2699,-2.4026,.0895;3.0908,-2.1881,-.4075;2.9483,.2045,.2881;4.4186,.0406,-.4056;4.4544,-1.2942,-1.1276;4.7971,1.27,-1.188;5.2355,-.0294,.9896;6.6636,.1109,.9171;6.9296,1.1114,.5677;7.0412,-.0395,1.9277;7.0918,-.6443,.2515;-1.108,-1.8564,.5113;-1.2118,-3.2529,.2912;-2.1926,-1.0784,.4476;-3.4196,-1.5866,.0977;-2.0605,-.0258,.6758;-3.4759,-2.9994,-.1898;-4.6227,-3.5573,-.5715;-4.6507,-4.5495,-.766;-2.3993,-3.7776,-.0774;-.1889,-3.9293,.4515;-5.4575,-2.9902,-.6549;-4.5367,-.6681,.0269;-4.2947,.3808,.2696;-5.6857,-.9822,-.2817;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1810291 0.1010555 0.0686515</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">-2217.15885551</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=1111111111111111111111111111111111111111111111</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   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 6.25D-14 1.00D-09 XBig12= 1.67D+02 7.02D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 6.25D-14 1.00D-09 XBig12= 1.59D+01 4.08D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 6.25D-14 1.00D-09 XBig12= 4.41D-01 6.55D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 6.25D-14 1.00D-09 XBig12= 4.46D-03 4.01D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 6.25D-14 1.00D-09 XBig12= 3.42D-05 3.73D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 6.25D-14 1.00D-09 XBig12= 2.06D-07 2.61D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">124 vectors produced by pass  6 Test12= 6.25D-14 1.00D-09 XBig12= 8.21D-10 1.45D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">31 vectors produced by pass  7 Test12= 6.25D-14 1.00D-09 XBig12= 2.91D-12 7.02D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.25D-14 1.00D-09 XBig12= 1.04D-14 5.56D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   986 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      346.05 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">PT53093.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T21:47:43.000</scalar>
</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 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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H N O H C H O</array>
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</list>
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</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="29">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 N O C O</array>
<array dataType="xsd:double" dictRef="x:charge" size="29">-0.639323 0.401725 0.187034 0.781544 -0.379008 0.031204 -0.748494 2.148010 -0.964161 -0.955360 -0.735245 0.267396 -0.184255 -0.790138 2.122323 -0.980225 -0.961013 -0.717801 0.286329 -0.156100 0.659903 -0.760562 1.219739 0.143356 0.176618 -0.496948 -0.642294 0.243393 -0.557647</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
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<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.658 -8.688 277.336 19.485 3.405 230.904</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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<property>
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</property>
<property dictRef="cc:forces">
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<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">16.3112</scalar>
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3268 22.2476 6.2656</array>
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