<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-1-55</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">6-Feb-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">116</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">116</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">630</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(C12H18N2O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O12P2)]</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="O" id="a23" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a24" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a25" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a26" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a27" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a28" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a29" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a30" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a31" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a32" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a33" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a34" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a35" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a36" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="C" id="a37" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a38" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a39" x3="1.39644" y3="1.56161" z3="0.41313"/>
<atom elementType="O" id="a40" x3="1.46833" y3="3.25474" z3="4.66288"/>
<atom elementType="H" id="a41" x3="2.46227" y3="2.14606" z3="2.64673"/>
<atom elementType="C" id="a42" x3="-1.10041" y3="4.1475" z3="4.5089"/>
<atom elementType="H" id="a43" x3="-1.35019" y3="3.44468" z3="5.27608"/>
<atom elementType="H" id="a44" x3="-0.45059" y3="4.89713" z3="4.90976"/>
<atom elementType="H" id="a45" x3="-1.99392" y3="4.60862" z3="4.14298"/>
<atom elementType="H" id="a46" x3="-1.22035" y3="-0.87055" z3="-1.1994"/>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</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.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;42;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;41;43;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0H0C0H0H0H0H0/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;-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;1.508,2.4257,2.5408;1.3964,1.5616,.4131;1.4683,3.2547,4.6629;2.4623,2.1461,2.6467;-1.1004,4.1475,4.5089;-1.3502,3.4447,5.2761;-.4506,4.8971,4.9098;-1.9939,4.6086,4.143;-1.2204,-.8706,-1.1994;</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=5U.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=5U.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 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 37 37 38 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 24 25 26 27 28 29 30 31 33 34 38 39 35 36 37 42 38 40 41 43 44 45</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 1.3487 1.2584 1.0 1.07 1.07 1.07</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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">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 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 38 32 32 35 34 34 37 35 35 38 33 33 37 35 35 35 43 43 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">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 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 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 46 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 38 39 39 35 36 36 37 42 42 38 40 40 37 41 41 43 44 45 44 45 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">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 116.2445 121.8186 121.8139 121.8759 119.062 119.062 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 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 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 39 39 32 32 36 36 34 34 42 42 34 34 34 37 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">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 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 38 38 38 38 35 35 35 35 37 37 37 37 42 42 42 42 42 42 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="105">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 46 46 46 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 25 26 27 28 28 28 29 30 31 38 39 38 39 35 36 35 36 37 41 37 41 37 42 37 42 38 40 38 40 43 44 45 43 44 45 33 41 33 41</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">630</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">630</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1070</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">630</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3301.4688107533</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 49 out of a maximum of 246</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">0.00142 0.00215 0.00245 0.00253 0.00513 0.00646 0.00736 0.00853 0.00967 0.01152 0.01308 0.01432 0.01475 0.01496 0.01789 0.01901 0.01964 0.02215 0.02315 0.02425 0.03006 0.03235 0.03635 0.04041 0.04398 0.04507 0.05427 0.05552 0.05613 0.05720 0.05935 0.06201 0.07008 0.07020 0.07238 0.07316 0.07770 0.08072 0.08157 0.10158 0.10196 0.10343 0.10583 0.10619 0.11901 0.13161 0.14069 0.15287 0.15671 0.15877 0.15941 0.15973 0.15982 0.15990 0.16015 0.16020 0.16028 0.16067 0.16083 0.16118 0.16551 0.17046 0.17373 0.17526 0.18217 0.19355 0.19695 0.19984 0.20656 0.21692 0.22253 0.22932 0.23355 0.24020 0.24568 0.24690 0.25086 0.25275 0.25563 0.25889 0.26079 0.26423 0.27445 0.27863 0.28440 0.29010 0.30183 0.30670 0.30879 0.31684 0.32035 0.32996 0.34228 0.34713 0.35391 0.35787 0.36052 0.36877 0.37164 0.37204 0.37215 0.37226 0.37230 0.37233 0.37235 0.37237 0.37242 0.37267 0.37280 0.37327 0.37484 0.37696 0.38155 0.39158 0.40067 0.40922 0.41181 0.41841 0.43535 0.44375 0.44563 0.45997 0.47733 0.50081 0.52661 0.53537 0.54742 0.56194 0.56694 0.73699 0.80165 0.97669</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-4.41251974e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="236">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 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
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</list>
</module>
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<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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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 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 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 4.004622 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 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 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 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 4.694439 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 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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 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 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 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 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 5.529699 6.623375 6.251696 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6.120301 7.494416 7.826867 7.746222 8.136231 5.893638 5.430131 7.100565 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 3.693500 5.449444 2.723808 4.490671 0.000000 6.310496 6.058270 5.563311 6.093919 6.394801 7.140761 5.654896 5.424277 6.285152 4.743591 5.034463 6.596707 7.629151 7.496187 6.783802 8.194207 8.548194 8.520549 8.748448 5.917650 5.555386 7.399827 7.725803 8.254851 7.216239 8.876505 9.680506 10.563664 11.037777 11.359964 10.111099 4.358545 4.701965 3.167685 2.148263 3.383795 2.853028 4.085282 5.893912 2.890692 4.809858 1.070000 0.000000 7.068644 6.641376 5.771167 6.622079 6.400977 7.596087 5.819026 6.130697 7.064364 5.699282 5.424926 6.748046 8.035393 7.510855 6.590186 7.907544 8.122642 8.139940 8.637548 6.913487 6.301054 7.897301 8.495083 9.302107 8.461140 9.974199 10.703795 11.716916 12.159482 12.509574 11.378801 4.490000 4.703936 3.344587 2.148263 3.678821 2.644819 3.944111 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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O12P2(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="-1.394219" y3="-0.424766" z3="-0.157636">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.675342" y3="-1.581653" z3="-0.836518">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.644678" y3="-1.057347" z3="-1.383062">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.566419" y3="0.834077" z3="-0.374447">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="0.712556" y3="-1.268442" z3="-2.429834">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.158326" y3="1.60021" z3="-0.935439">
<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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</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>
</atom>
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</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>
</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>
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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>
<atom elementType="O" id="a26" x3="-4.468307" y3="0.785987" z3="1.194498">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-5.160185" y3="-1.510842" z3="-0.235007">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property 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 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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<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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</property>
</atom>
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</property>
</atom>
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</property>
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<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l202.distmat">
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</module>
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</module>
<module cmlx:templateRef="l202.orient">
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</property>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
<atom elementType="C" id="a35" x3="-3.222213" y3="-2.405742" z3="1.164688">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.15256" y3="-1.952514" z3="0.927269">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="-4.526018" y3="-2.26271" z3="0.545733">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="-4.539173" y3="-1.569826" z3="-0.655225">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-3.575288" y3="-0.380639" z3="-2.347465">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="-5.580537" y3="-2.705641" z3="1.010186">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-5.440263" y3="-1.438296" z3="-1.109057">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-3.123508" y3="-3.14023" z3="2.465856">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-3.733771" y3="-2.653982" z3="3.233053">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-3.4851" y3="-4.167688" z3="2.360109">
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</property>
</atom>
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</property>
</atom>
<atom elementType="H" id="a46" x3="-0.429835" y3="2.49546" z3="-2.037871">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;42;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;41;43;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0539,.9689,.1334;-1.0079,.925,-1.0742;-1.0806,-.5825,-1.3397;.9163,-.1621,-.1897;-1.1749,-.788,-2.407;1.6664,.1989,-.9061;.0994,-1.1562,-.8315;1.583,-.7527,1.0314;2.1552,.0313,1.5386;.83,-1.1488,1.7171;2.4306,-1.8539,.6983;3.8112,-1.5895,-.1303;4.3525,-.2206,.2046;3.6264,-1.9506,-1.5847;4.6728,-2.7537,.6119;5.8999,-3.1493,-.0172;6.3892,-3.8465,.6625;5.6976,-3.6446,-.9702;6.5501,-2.2841,-.1788;-.6116,.748,1.0542;-1.9927,1.3493,-.8518;-.4336,1.5324,-2.212;.6668,2.1814,.2716;-.1907,3.5652,.4443;-.683,4.0061,-.9191;-1.204,3.4129,1.5488;1.0702,4.4655,.9087;.8883,5.891,.9047;.0317,6.1721,1.5242;1.7968,6.3205,1.3249;.7462,6.2521,-.1168;-2.2515,-1.2046,-.6742;-3.4613,-1.0098,-1.2949;-2.1564,-1.8708,.528;-3.2222,-2.4057,1.1647;-1.1526,-1.9525,.9273;-4.526,-2.2627,.5457;-4.5392,-1.5698,-.6552;-3.5753,-.3806,-2.3475;-5.5805,-2.7056,1.0102;-5.4403,-1.4383,-1.1091;-3.1235,-3.1402,2.4659;-3.7338,-2.654,3.2331;-3.4851,-4.1677,2.3601;-2.0873,-3.1678,2.8086;-.4298,2.4955,-2.0379;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1480381 0.1131843 0.0747299</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 8 15 8 8 8 6 1 1 1 7 6 6 6 1 6 7 8 8 1 6 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005739682 0.016334410 -0.008544233</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005311967 -0.013831669 -0.024099413</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.007887124 0.014457764 -0.011577183</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008695718 0.008445908 -0.009115950</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020120720 0.001463286 0.010011571</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018756965 -0.063561699 0.006387425</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.068011676 -0.009389076 0.082286407</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.012269418 -0.002085678 0.002427510</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.056436828 -0.012711030 0.046432356</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.033112843 -0.005285410 -0.045150806</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.027199274 -0.018020563 -0.016455459</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008854915 -0.003105747 -0.012693762</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014485513 -0.007414822 -0.004399157</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010145999 -0.016078106 -0.031979413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569759 -0.009157607 0.013692842</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008319709 0.010534210 0.006337720</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013840549 0.006281437 -0.004040088</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002456935 -0.007062307 0.002878337</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.117384873</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032038317</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2163.03421950</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT179510.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 08:34:50 2025</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 O P O O O C H H H N C C C H C N O O H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.387393 0.528353 -0.181545 -0.598829 0.248706 0.230613 -0.303605 -0.469162 0.225093 0.217860 -0.434492 1.766583 -0.964454 -0.919618 -0.563132 -0.323994 0.199525 0.193378 0.186496 0.216711 0.227437 -0.578466 -0.445482 1.710391 -0.869568 -0.963290 -0.577443 -0.276846 0.192537 0.195834 0.184564 -0.125894 0.649438 0.222504 0.044416 0.232167 0.461443 -0.489341 -0.598981 -0.736169 0.415144 -0.750590 0.196582 0.188433 0.182699 0.441388</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 O P O O O C H H H N C C C H C N O O H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">0.060044 -0.052997 -0.281945 -0.521466 0.228083 0.217841 -0.334676 0.007180 0.205203 0.196878 -0.722590 2.118341 -0.969962 -0.979494 -0.748847 -0.300719 0.186308 0.184650 0.181009 0.232142 0.223806 -0.603819 -0.818174 2.261659 -1.003650 -0.921464 -0.737219 -0.284738 0.185076 0.190753 0.188415 -0.166670 0.687648 -0.212252 0.561483 0.242392 0.332367 -0.511448 -0.593166 -0.659305 0.418188 -0.727575 0.196129 0.196284 0.189515 0.460781</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">-8.7783 -6.5928 5.9244</array>
<scalar dataType="xsd:double" dictRef="x:dipole">12.4748</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-289.7534 -236.8510 -213.8929</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.3804 12.8205 -4.2477</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-42.9210 9.9814 32.9395 14.3804 12.8205 -4.2477</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">78.4668 9.1401 51.7450 114.5276 89.6976 -35.1355 17.2541 -22.1348 11.5536 -37.7166</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11486.5634 -6997.0751 -1760.2175 -1060.5282 506.1121 171.0975 175.5709 -14.4231 -59.6982 -3229.4339 -2231.6176 -1615.1959 162.2803 158.0384 115.5622</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="514">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="116">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="116">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2163.0342195</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.193E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.448E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">1.584426,-7.2651475,5.6807214,16.2227709,-22.4323162,15.5409114</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O12P2)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">1.9777776 0.7847291 4.4227654</array>
</module>
</module>
<molecule formalCharge="-2" id="mol9999" spinMultiplicity="1">
<atomArray>
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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="C" id="a28" x3="-5.51518" y3="-3.144375" z3="-1.059941">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-5.285875" y3="-3.800762" z3="-0.215478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.571208" y3="-3.232325" z3="-1.311949">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-4.904425" y3="-3.418158" z3="-1.923708">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a32" x3="-0.352188" y3="2.31195" z3="1.444164">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="0.892881" y3="1.733677" z3="1.493311">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-0.953395" y3="2.827195" z3="2.571654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-0.36316" y3="2.835261" z3="3.787775">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.93969" y3="3.246453" z3="2.412739">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="0.966719" y3="2.267904" z3="3.901778">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="1.497123" y3="1.759769" z3="2.725754">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="1.431233" y3="1.228704" z3="0.507523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="1.624741" y3="2.21494" z3="4.944906">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="2.422994" y3="1.340585" z3="2.773427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-1.007196" y3="3.403605" z3="5.014338">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-1.106631" y3="2.638423" z3="5.790262">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-0.402858" y3="4.21622" z3="5.429106">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-1.999451" y3="3.792009" z3="4.776827">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-1.9157" y3="-0.222655" z3="-1.718069">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;42;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;41;43;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0764,1.083,.3153;-1.6265,.8864,-.164;-1.0292,2.2679,.1248;-3.3475,2.5291,-.0847;-.2833,2.5363,-.6247;-3.603,2.5669,-1.1521;-2.0885,3.1938,.1171;-4.4206,3.1941,.7465;-5.3584,2.6419,.6246;-4.136,3.1906,1.8015;-4.5989,4.5666,.3911;-5.2513,4.949,-1.0548;-6.2152,3.8682,-1.481;-4.1706,5.3674,-2.0227;-6.0492,6.267,-.5307;-6.5297,7.1726,-1.5343;-7.1237,7.9258,-1.0173;-5.6925,7.6522,-2.0476;-7.1599,6.6494,-2.26;-3.1241,.9688,1.4072;-1.1041,.0928,.3807;-1.5645,.6769,-1.5587;-4.0243,.2362,-.3116;-3.8176,-1.3814,-.1679;-2.7581,-1.8263,-1.1555;-3.638,-1.7546,1.2806;-5.2922,-1.7691,-.7076;-5.5152,-3.1444,-1.0599;-5.2859,-3.8008,-.2155;-6.5712,-3.2323,-1.3119;-4.9044,-3.4182,-1.9237;-.3522,2.3119,1.4442;.8929,1.7337,1.4933;-.9534,2.8272,2.5717;-.3632,2.8353,3.7878;-1.9397,3.2465,2.4127;.9667,2.2679,3.9018;1.4971,1.7598,2.7258;1.4312,1.2287,.5075;1.6247,2.2149,4.9449;2.423,1.3406,2.7734;-1.0072,3.4036,5.0143;-1.1066,2.6384,5.7903;-.4029,4.2162,5.4291;-1.9995,3.792,4.7768;-1.9157,-.2227,-1.7181;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title 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 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 37 37 38 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 24 25 26 27 28 29 30 31 33 34 38 39 35 36 37 42 38 40 41 43 44 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5397 1.5247 1.0989 1.4172 1.5325 1.0951 1.4118 1.0909 1.407 1.4836 1.0982 1.4379 1.5115 1.0951 1.0927 1.429 1.6318 1.5096 1.5099 1.6274 1.4346 1.0897 1.0929 1.0943 0.9787 1.6371 1.5151 1.5066 1.6174 1.4371 1.0939 1.0892 1.0927 1.3737 1.3777 1.3728 1.2315 1.3518 1.0834 1.4503 1.4974 1.3866 1.2345 1.0175 1.0943 1.0943 1.0917</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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">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 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 38 32 32 35 34 34 37 35 35 38 33 33 37 35 35 35 43 43 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">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 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 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 46 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 38 39 39 35 36 36 37 42 42 38 40 40 37 41 41 43 44 45 44 45 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">101.9392 109.6926 114.5769 110.5746 109.372 110.3893 101.145 112.7566 111.5812 111.9377 107.6299 111.2789 111.0288 107.383 111.8532 110.4312 106.9552 109.2023 109.2075 104.2382 113.5322 108.9142 110.7424 109.9426 110.8405 108.9623 110.1602 111.9864 109.2062 110.4713 105.9994 119.694 109.7326 110.2924 95.7655 118.3225 110.9587 109.4499 116.752 106.6806 110.4289 110.7909 109.6962 109.3377 109.8483 106.349 117.8442 108.7362 110.134 95.3025 118.0725 110.4663 111.7235 116.9141 110.637 106.5256 110.2937 109.475 110.043 109.8018 115.6525 122.6677 121.5787 115.0271 122.6971 122.2759 123.2244 114.9569 121.8116 117.9527 123.4612 118.5853 115.3059 124.888 119.8061 126.8708 115.7695 117.3444 110.7625 110.7797 110.3493 107.498 108.6903 108.6749</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 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 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 39 39 32 32 36 36 34 34 42 42 34 34 34 37 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">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 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 38 38 38 38 35 35 35 35 37 37 37 37 42 42 42 42 42 42 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="105">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 46 46 46 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 25 26 27 28 28 28 29 30 31 38 39 38 39 35 36 35 36 37 41 37 41 37 42 37 42 38 40 38 40 43 44 45 43 44 45 33 41 33 41</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="105">36.0369 155.7437 -78.1609 -81.169 38.5379 164.6333 154.0396 -86.2536 39.8419 80.8372 -35.429 -155.0532 -162.5948 81.1391 -38.4851 -40.829 -157.0951 83.2806 59.1796 172.8792 -65.2435 -145.7461 -24.933 94.8607 93.964 -145.2229 -25.4292 -28.6186 92.1946 -148.0117 -72.1515 177.7393 54.7516 2.976 124.1655 -118.4941 77.5325 -98.8608 -44.234 139.3727 -163.7475 19.8592 20.7682 -95.7023 142.7915 -60.5398 59.2418 176.9442 62.733 -177.4854 -59.7831 -176.8598 -57.0782 60.6241 69.2193 -52.4341 -170.6202 30.4218 -101.6465 145.1402 164.5918 -81.701 50.6802 173.9707 -66.8818 55.0545 -79.403 51.412 166.8756 166.3112 54.0416 -79.5404 56.1821 175.0863 -65.8051 -178.851 1.1804 -2.4149 177.6166 177.8799 -3.0787 1.6965 -179.2621 1.9104 -179.5587 -178.1209 0.41 -0.1837 179.4965 -179.1609 0.5193 -0.3887 179.6072 179.9152 -0.0889 120.728 -120.0769 0.3215 -59.5937 59.6014 179.9998 -0.5336 -179.0442 179.4703 0.9597</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="132">0.00139 0.00156 0.00216 0.00250 0.00273 0.00282 0.00296 0.00361 0.00539 0.00597 0.00695 0.00807 0.00883 0.01002 0.01141 0.01174 0.01186 0.01355 0.01858 0.02295 0.02814 0.03248 0.03440 0.03924 0.04674 0.04827 0.05048 0.05162 0.05425 0.05598 0.05609 0.05628 0.05809 0.05941 0.06414 0.07053 0.07108 0.07652 0.08558 0.08559 0.08592 0.08594 0.09068 0.10046 0.10499 0.10904 0.12165 0.12343 0.12472 0.12826 0.12868 0.13751 0.14275 0.14468 0.14536 0.14789 0.14805 0.15768 0.15799 0.16506 0.16727 0.17066 0.17291 0.17434 0.18048 0.18381 0.18852 0.19062 0.19108 0.19310 0.19398 0.19763 0.20370 0.20471 0.20931 0.21138 0.21166 0.22054 0.22378 0.23887 0.24231 0.24739 0.26256 0.26576 0.27039 0.27687 0.28418 0.29953 0.30893 0.31640 0.32749 0.33097 0.33220 0.33652 0.34180 0.34210 0.34273 0.34369 0.34501 0.34594 0.34697 0.34859 0.34950 0.35082 0.35378 0.35415 0.35620 0.35825 0.36211 0.36625 0.37124 0.37321 0.37666 0.39242 0.40026 0.40306 0.40858 0.42205 0.43147 0.45684 0.45970 0.46389 0.46937 0.51541 0.52373 0.52801 0.56520 0.56933 0.58220 0.58396 0.77038 0.79611</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.19 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">0.00076748 0.00000084</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="236">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 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000002 0.005224 0.000768</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">-1.663531e-08</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">630</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">630</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">630</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1070</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">630</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3332.6725283955</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">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O12P2(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>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.007877" y3="0.925047" z3="-1.074243">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-1.080568" y3="-0.582519" z3="-1.339709">
<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="a5" x3="-1.174939" y3="-0.787979" z3="-2.406973">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.666392" y3="0.198948" z3="-0.906078">
<property dictRef="g:atomicType">
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</property>
</atom>
<atom elementType="O" id="a7" x3="0.099398" y3="-1.156198" z3="-0.831543">
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</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>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="4.352483" y3="-0.220638" z3="0.204609">
<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 dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</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>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<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 dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="-4.539173" y3="-1.569826" z3="-0.655225">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-3.575288" y3="-0.380639" z3="-2.347465">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="-5.580537" y3="-2.705641" z3="1.010186">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-5.440263" y3="-1.438296" z3="-1.109057">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-3.123508" y3="-3.14023" z3="2.465856">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-3.733771" y3="-2.653982" z3="3.233053">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-3.4851" y3="-4.167688" z3="2.360109">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-2.087349" y3="-3.167834" z3="2.808567">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-0.429835" y3="2.49546" z3="-2.037871">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;42;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;41;43;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0539,.9689,.1334;-1.0079,.925,-1.0742;-1.0806,-.5825,-1.3397;.9163,-.1621,-.1897;-1.1749,-.788,-2.407;1.6664,.1989,-.9061;.0994,-1.1562,-.8315;1.583,-.7527,1.0314;2.1552,.0313,1.5386;.83,-1.1488,1.7171;2.4306,-1.8539,.6983;3.8112,-1.5895,-.1303;4.3525,-.2206,.2046;3.6264,-1.9506,-1.5847;4.6728,-2.7537,.6119;5.8999,-3.1493,-.0172;6.3892,-3.8465,.6625;5.6976,-3.6446,-.9702;6.5501,-2.2841,-.1788;-.6116,.748,1.0542;-1.9927,1.3493,-.8518;-.4336,1.5324,-2.212;.6668,2.1814,.2716;-.1907,3.5652,.4443;-.683,4.0061,-.9191;-1.204,3.4129,1.5488;1.0702,4.4655,.9087;.8883,5.891,.9047;.0317,6.1721,1.5242;1.7968,6.3205,1.3249;.7462,6.2521,-.1168;-2.2515,-1.2046,-.6742;-3.4613,-1.0098,-1.2949;-2.1564,-1.8708,.528;-3.2222,-2.4057,1.1647;-1.1526,-1.9525,.9273;-4.526,-2.2627,.5457;-4.5392,-1.5698,-.6552;-3.5753,-.3806,-2.3475;-5.5805,-2.7056,1.0102;-5.4403,-1.4383,-1.1091;-3.1235,-3.1402,2.4659;-3.7338,-2.654,3.2331;-3.4851,-4.1677,2.3601;-2.0873,-3.1678,2.8086;-.4298,2.4955,-2.0379;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1480381 0.1131843 0.0747299</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2163.03421950</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= 5.96D-14 1.00D-09 XBig12= 1.19D+02 4.64D+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= 5.96D-14 1.00D-09 XBig12= 1.04D+01 3.63D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 5.96D-14 1.00D-09 XBig12= 2.85D-01 5.05D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 5.96D-14 1.00D-09 XBig12= 3.07D-03 4.86D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 5.96D-14 1.00D-09 XBig12= 2.20D-05 2.96D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 5.96D-14 1.00D-09 XBig12= 1.37D-07 2.00D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  6 Test12= 5.96D-14 1.00D-09 XBig12= 6.19D-10 1.18D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">24 vectors produced by pass  7 Test12= 5.96D-14 1.00D-09 XBig12= 2.30D-12 8.05D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.96D-14 1.00D-09 XBig12= 7.98D-15 6.44D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.45D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   969 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      325.14 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">PT46416.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 09:23:33 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="116">-78.18756 -78.18012 -19.67892 -19.67402 -19.66703 -19.66512 -19.66151 -19.65266 -19.64228 -19.63916 -19.60699 -19.60406 -19.59928 -19.59814 -14.83903 -14.82460 -10.71641 -10.68203 -10.65911 -10.61924 -10.61886 -10.61362 -10.61166 -10.60485 -10.59166 -10.58889 -10.57080 -10.54231 -6.96798 -6.96050 -5.08649 -5.08568 -5.08389 -5.07889 -5.07825 -5.07650 -1.22176 -1.21131 -1.20252 -1.19582 -1.17872 -1.16098 -1.14819 -1.14536 -1.09823 -1.09330 -1.08542 -1.05668 -1.04942 -1.04800 -0.92306 -0.89664 -0.87291 -0.81144 -0.80340 -0.79447 -0.77750 -0.77131 -0.73901 -0.70952 -0.69519 -0.65742 -0.64924 -0.63685 -0.63528 -0.60651 -0.60013 -0.59609 -0.58425 -0.58358 -0.57725 -0.56343 -0.55308 -0.54764 -0.54160 -0.53856 -0.53551 -0.53342 -0.52662 -0.52345 -0.50823 -0.50577 -0.50127 -0.49935 -0.49289 -0.48858 -0.48300 -0.47010 -0.46669 -0.46181 -0.46015 -0.44595 -0.44294 -0.43609 -0.43279 -0.42847 -0.42250 -0.41049 -0.39817 -0.39128 -0.39059 -0.39008 -0.38791 -0.38551 -0.38313 -0.38018 -0.37332 -0.36386 -0.36174 -0.35761 -0.35298 -0.34814 -0.34443 -0.33801 -0.33418 -0.29164</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="514">-0.01032 0.01171 0.01854 0.02030 0.02538 0.03351 0.03549 0.03601 0.03786 0.04085 0.04481 0.05216 0.05587 0.05705 0.05912 0.06183 0.06339 0.07497 0.07646 0.07820 0.08488 0.08958 0.09331 0.09413 0.09944 0.10349 0.10878 0.11045 0.11230 0.11611 0.11844 0.12553 0.12995 0.13125 0.13455 0.13746 0.14512 0.14651 0.15039 0.15190 0.15616 0.15795 0.16080 0.16431 0.16666 0.16860 0.17384 0.17465 0.17530 0.17884 0.18279 0.18380 0.18756 0.19072 0.19225 0.19576 0.20275 0.20298 0.20607 0.20760 0.21157 0.21715 0.21912 0.22302 0.22739 0.23055 0.23236 0.23507 0.23593 0.23745 0.23933 0.24327 0.24454 0.24611 0.25294 0.25412 0.25601 0.25713 0.26403 0.26494 0.26642 0.27156 0.27293 0.27880 0.28125 0.28252 0.28662 0.28914 0.29267 0.29493 0.29598 0.30085 0.30341 0.30619 0.30959 0.31076 0.31290 0.31457 0.31655 0.31897 0.32131 0.32225 0.32588 0.32723 0.33284 0.33612 0.33702 0.33839 0.34377 0.34507 0.34744 0.35100 0.35387 0.35567 0.35938 0.36264 0.36470 0.37095 0.37310 0.37649 0.37763 0.38118 0.38512 0.39343 0.39609 0.39801 0.39940 0.40267 0.40391 0.40721 0.41030 0.41677 0.42042 0.42273 0.42744 0.43102 0.43535 0.43857 0.44281 0.44450 0.45073 0.45895 0.46286 0.46409 0.46601 0.47249 0.47996 0.49143 0.49383 0.49687 0.50427 0.50552 0.51284 0.51843 0.52095 0.54032 0.55257 0.56246 0.56430 0.59436 0.61479 0.62394 0.63224 0.65878 0.66840 0.68217 0.69397 0.69750 0.70166 0.70616 0.72831 0.73753 0.73974 0.74536 0.75494 0.75814 0.76341 0.76958 0.77237 0.77846 0.78077 0.78785 0.79364 0.80442 0.81811 0.82576 0.83301 0.83979 0.84401 0.84746 0.85557 0.86796 0.87643 0.87909 0.89501 0.89998 0.91358 0.92674 0.94039 0.94998 0.96073 0.97667 0.99135 0.99326 0.99673 1.00569 1.00951 1.02334 1.02675 1.03262 1.03747 1.04477 1.05872 1.06416 1.07680 1.08511 1.08660 1.10391 1.11050 1.11313 1.12947 1.13897 1.14660 1.15113 1.16203 1.16538 1.16927 1.17248 1.17513 1.17660 1.18677 1.18963 1.20598 1.21354 1.21957 1.22382 1.23623 1.24722 1.25818 1.26577 1.28573 1.28938 1.29168 1.30389 1.30624 1.31727 1.32106 1.32227 1.33044 1.33465 1.33808 1.34791 1.35241 1.36052 1.36536 1.37100 1.37694 1.38263 1.38679 1.39296 1.39715 1.40067 1.40354 1.40936 1.41912 1.42091 1.42864 1.43156 1.43483 1.44053 1.44176 1.44662 1.45344 1.45797 1.46394 1.46834 1.47438 1.47743 1.48273 1.48956 1.50675 1.50827 1.51624 1.52328 1.52901 1.53225 1.54160 1.55727 1.56739 1.57704 1.58401 1.60337 1.60898 1.61719 1.63063 1.63928 1.64747 1.64978 1.65979 1.66171 1.67238 1.68269 1.68694 1.70978 1.71874 1.72796 1.74623 1.75866 1.76402 1.76831 1.77122 1.79135 1.79308 1.80018 1.81240 1.81947 1.82836 1.82990 1.83914 1.84092 1.84768 1.85638 1.85978 1.86571 1.87369 1.88151 1.89401 1.90085 1.90615 1.91108 1.91861 1.91957 1.93106 1.94648 1.95227 1.95523 1.96839 1.97132 1.97431 1.98314 1.98821 1.99592 1.99864 2.00675 2.00867 2.01439 2.01766 2.02527 2.02763 2.03779 2.04327 2.05724 2.06564 2.06936 2.07624 2.08270 2.08835 2.09229 2.09374 2.09725 2.09981 2.10557 2.11492 2.13215 2.13971 2.14478 2.15273 2.15518 2.16009 2.17532 2.17768 2.18599 2.19230 2.19910 2.20379 2.21665 2.22927 2.23583 2.24473 2.25238 2.26851 2.27440 2.28755 2.29592 2.30210 2.31725 2.32665 2.33871 2.34399 2.35485 2.36213 2.37651 2.38599 2.39199 2.40285 2.41087 2.43938 2.45237 2.46218 2.46541 2.47502 2.48471 2.50946 2.51759 2.54467 2.54699 2.56310 2.58111 2.58864 2.59521 2.60655 2.61771 2.62216 2.62387 2.63097 2.63696 2.64052 2.64997 2.65571 2.66783 2.68263 2.68610 2.69216 2.70800 2.71311 2.72524 2.73829 2.75149 2.77011 2.77826 2.78677 2.79909 2.81852 2.82989 2.84484 2.85550 2.86032 2.86183 2.87635 2.88485 2.89429 2.89505 2.89830 2.90539 2.91020 2.93255 2.93441 2.94961 2.96559 2.97015 2.97765 2.98553 2.99585 3.00573 3.01455 3.02322 3.05120 3.08303 3.10236 3.12109 3.14259 3.16077 3.19000 3.22119 3.22955 3.25097 3.25296 3.26052 3.29270 3.29641 3.36405 3.40241 3.41829 3.43135 3.43407 3.43979 3.44579 3.44802 3.45088 3.49045 3.49908 3.51092 3.52797 3.55111 3.63844 3.64767 3.65789 3.71360 4.20978 4.25733 4.27709 4.29597 4.31017 4.32680 4.38189 4.39676 4.42003 4.44739 4.46056 4.51819 4.55074 4.57376 4.58930 4.60317 4.61189 4.64264 4.70661 4.73923 4.77508 4.84282 4.89216 4.92703 4.99221 5.02400</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="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 O P O O O C H H H N C C C H C N O O H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">0.060044 -0.052997 -0.281945 -0.521466 0.228083 0.217841 -0.334676 0.007180 0.205203 0.196878 -0.722590 2.118341 -0.969962 -0.979494 -0.748847 -0.300719 0.186308 0.184650 0.181009 0.232142 0.223806 -0.603819 -0.818174 2.261659 -1.003650 -0.921464 -0.737219 -0.284738 0.185076 0.190753 0.188415 -0.166670 0.687648 -0.212252 0.561483 0.242392 0.332367 -0.511448 -0.593166 -0.659305 0.418188 -0.727575 0.196129 0.196284 0.189515 0.460781</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 7 8 11 12 13 14 15 16 22 23 24 25 26 27 28 32 33 34 35 37 38 39 40 42</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C O C O P O O O C O O P O O O C N C C C C N O O C</array>
<array dataType="xsd:double" dictRef="x:charge" size="28">0.292186 0.170809 -0.053862 -0.303625 -0.334676 0.409261 -0.722590 2.118341 -0.969962 -0.979494 -0.748847 0.251249 -0.143037 -0.818174 2.261659 -1.003650 -0.921464 -0.737219 0.279506 -0.166670 0.687648 0.030140 0.561483 0.332367 -0.093260 -0.593166 -0.659305 -0.145647</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">346.561 23.311 304.864 -14.204 -33.217 323.987</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.017 16.602 247.999 -11.454 -24.595 267.971</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-8.1253 0.0016 0.0017 0.0018 4.3466 8.3787 16.0875 21.3896 25.7072</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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