<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-46</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VOLGA</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">20-Jan-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">45</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">45</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">625</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">129</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17N3O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17N3O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="H" id="a23" x3="-1.22035" y3="-0.87055" z3="-1.1994"/>
<atom elementType="O" id="a24" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a25" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a26" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a27" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a28" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a29" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a30" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a31" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a32" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a33" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a34" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a35" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a36" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a37" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="C" id="a38" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a39" x3="1.56457" y3="3.28659" z3="4.84862"/>
<atom elementType="H" id="a40" x3="2.36138" y3="3.65928" z3="4.87309"/>
<atom elementType="N" id="a41" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a42" x3="1.39644" y3="1.56161" z3="0.41313"/>
<atom elementType="H" id="a43" x3="1.11395" y3="3.01359" z3="5.69857"/>
<atom elementType="O" id="a44" x3="-1.04968" y3="4.09528" z3="4.42644"/>
<atom elementType="H" id="a45" x3="-0.43182" y3="4.69065" z3="4.85701"/>
</atomArray>
<bondArray/>
<formula concise="C11H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</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=1/11C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;33;39;41;7;11;13;14;15;22;24;26;27;28;42;44;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:45nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1361,.7439,-.1404;-1.6142,.7439,-.1404;-1.1455,2.1918,-.1404;-3.6053,2.1882,-.244;-.486,2.3588,-.9663;-4.217,2.3359,-1.1692;-2.3732,3.0813,-.2736;-4.5031,2.5485,.9542;-5.5248,2.3481,.7073;-4.2192,1.9608,1.8021;-4.3509,3.9363,1.2636;-5.1897,4.8746,.106;-6.8243,4.376,.0443;-4.4703,4.6609,-1.4305;-5.1135,6.5251,.5465;-5.6959,7.3226,-.4877;-5.8043,8.3298,-.1432;-5.0625,7.3068,-1.3499;-6.657,6.928,-.7439;-3.5091,.2941,.7559;-1.2523,.2462,.7349;-1.1305,.0788,-1.3103;-1.2204,-.8706,-1.1994;-3.637,-.0261,-1.2364;-4.4212,-1.424,-.6406;-3.8811,-1.7466,.9495;-6.1117,-1.1673,-.6273;-4.0549,-2.7561,-1.6483;-5.0638,-3.7586,-1.4998;-5.951,-3.4504,-2.0125;-4.7141,-4.6808,-1.9149;-5.2812,-3.8948,-.461;-.4499,2.4894,1.1199;.8363,2.1383,1.3237;-1.062,3.129,2.1374;-.3902,3.4165,3.3545;-2.1138,3.42,1.9797;.896,3.0653,3.5583;1.5646,3.2866,4.8486;2.3614,3.6593,4.8731;1.508,2.4257,2.5408;1.3964,1.5616,.4131;1.1139,3.0136,5.6986;-1.0497,4.0953,4.4264;-.4318,4.6906,4.857;</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=50C.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=50C.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="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 39 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 41 42 36 37 38 44 39 41 40 43 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">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 1.43 1.47 1.3487 0.88 1.0 0.96</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="80">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 41 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="80">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 41 42 42 36 37 37 38 44 44 39 41 41 40 43 43 38 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="80">107.9539 110.4015 110.5067 110.3901 110.5339 107.0727 107.9403 109.7736 109.7736 109.7736 109.7736 109.7804 109.7787 107.9138 109.7787 109.7787 109.7858 109.7787 110.4863 107.9735 110.411 110.431 107.0824 110.474 107.9592 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.8762 121.8762 116.2476 121.8777 116.749 121.3733 121.8742 116.7536 121.3722 121.8802 121.3716 116.7483 121.8186 116.2445 121.8139 120.0 120.0 120.0 121.8759 109.5</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 42 33 33 37 37 35 35 44 44 35 38 36 36 41 41 36 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 41 41 36 36 36 36 38 38 38 38 44 44 39 39 39 39 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="101">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 41 42 41 42 36 37 36 37 38 38 38 44 38 44 39 41 39 41 45 45 40 43 40 43 34 34</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="101">4.1024 123.724 -115.5192 -116.6461 2.9755 123.7323 125.0901 -115.2883 5.4685 119.5013 -1.3604 -122.2296 -119.7431 119.3952 -1.474 -1.4694 -122.3312 116.7997 112.7637 -127.7953 -7.5149 -124.8918 -5.2768 114.3382 115.4866 -124.8984 -5.2834 -5.2702 114.3448 -126.0402 -76.5338 164.9715 44.2189 4.4355 124.0505 -115.1795 80.4437 -99.5563 -40.3221 139.6779 -161.0878 18.9122 -1.9007 -122.7969 118.9291 -91.042 28.958 148.958 29.2905 149.2905 -90.7095 149.5921 -90.4079 29.5921 75.4265 -44.5735 -164.5735 55.4675 -64.5325 175.4675 174.1846 -65.8154 54.1847 170.1926 -69.8074 50.1926 -20.3977 99.6023 -140.3977 -157.5773 82.4227 -37.5773 74.9385 -165.0615 -45.0615 179.997 -0.003 -0.003 179.997 -179.9976 0.0 0.0024 -180.0 0.0031 -179.9968 -0.0018 179.9987 -179.9994 0.0011 -176.0345 0.0017 3.9651 -179.9988 -142.78 37.2204 -132.1458 47.8542 52.0383 -127.9617 -0.0023 176.0341</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">625</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">625</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1063</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">625</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3293.3678238715</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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 50 out of a maximum of 237</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="129">0.00128 0.00244 0.00348 0.00475 0.00563 0.00698 0.00819 0.00855 0.00980 0.01079 0.01253 0.01305 0.01380 0.01438 0.01707 0.01818 0.01954 0.02195 0.02253 0.02361 0.02862 0.02943 0.03091 0.03677 0.04056 0.04536 0.05248 0.05365 0.05473 0.05760 0.05876 0.06015 0.06297 0.06955 0.07468 0.07581 0.07995 0.08431 0.10183 0.10210 0.10545 0.10584 0.10623 0.11683 0.13569 0.14042 0.14859 0.15675 0.15835 0.15921 0.15969 0.15993 0.15994 0.16012 0.16051 0.16069 0.16264 0.16484 0.16628 0.16991 0.17287 0.17551 0.17935 0.18612 0.18930 0.20032 0.21109 0.21521 0.21868 0.23105 0.23907 0.24261 0.24845 0.24982 0.25073 0.25516 0.25914 0.26113 0.26529 0.26807 0.27499 0.28527 0.29060 0.29738 0.30262 0.31025 0.31840 0.32074 0.32850 0.33554 0.34704 0.34874 0.35784 0.36135 0.36513 0.37093 0.37174 0.37201 0.37225 0.37232 0.37240 0.37242 0.37280 0.37311 0.37349 0.37402 0.37842 0.38731 0.39189 0.40014 0.40421 0.40766 0.41434 0.41756 0.41954 0.43795 0.44408 0.45188 0.47751 0.50734 0.53852 0.54539 0.55202 0.56490 0.57924 0.59066 0.71165 0.80975 0.97666</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-5.73370170e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="227">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 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 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</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">0.000021 0.000003 0.001286 0.000251</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-7.669016e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 39 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 41 42 36 37 38 44 39 41 40 43 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">1.5395 1.5244 1.0989 1.4177 1.5326 1.0948 1.4122 1.0905 1.4096 1.4794 1.0984 1.4366 1.5115 1.0951 1.0926 1.4293 1.6316 1.5096 1.51 1.6275 1.4345 1.0897 1.0929 1.0944 0.9785 1.6368 1.5151 1.5067 1.6177 1.437 1.0939 1.0893 1.0928 1.3961 1.3643 1.3541 1.2475 1.351 1.0831 1.4358 1.381 1.3361 1.3304 1.0107 1.0104 0.9703</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="80">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 41 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="80">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 41 42 42 36 37 37 38 44 44 39 41 41 40 43 43 38 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="80">101.9644 109.6927 114.6037 110.5435 109.407 110.3377 101.1679 112.7219 111.5524 111.8518 107.8147 111.2361 111.0287 107.2473 111.7411 110.3386 107.1729 109.3253 109.1868 104.2183 113.498 109.0055 110.713 109.9625 110.8915 109.007 110.1322 111.9994 109.2102 110.4438 105.991 119.6828 109.7425 110.3244 95.7459 118.3103 110.954 109.4438 116.7552 106.6819 110.4338 110.7944 109.694 109.3325 109.8459 106.3581 117.8044 108.765 110.1527 95.2968 118.0751 110.4626 111.6839 116.8883 110.6336 106.5351 110.3039 109.472 110.0387 109.7932 116.6953 122.082 121.1283 119.1921 118.3193 122.4886 120.2134 117.4806 122.3017 117.5655 121.9825 120.3364 118.8888 121.7596 119.3504 119.8763 120.3402 119.6217 120.1169 109.9131</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 42 33 33 37 37 35 35 44 44 35 38 36 36 41 41 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 41 41 36 36 36 36 38 38 38 38 44 44 39 39 39 39 41</array>
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6.316980 7.644072 6.357980 8.044139 6.099055 7.647742 6.847233 6.418877 6.843343 8.237526 8.623993 8.139175 8.265910 10.332529 10.883397 11.928539 10.814129 10.479473 5.258184 6.579599 6.015464 5.449371 4.205101 2.885923 3.995070 2.675308 2.051796 1.070000 0.000000 5.921645 6.495002 7.944545 7.155715 8.266379 7.073608 8.271875 7.780654 7.545748 7.627012 9.191776 9.778292 9.503497 9.357429 11.479970 12.127739 13.175844 12.005885 11.828326 5.773640 6.578830 5.988451 5.218824 4.825637 3.509411 4.184240 3.994467 2.051796 1.070000 1.747303 0.000000 5.120686 5.921701 7.365655 6.313352 7.896633 6.360383 7.560256 6.642594 6.355938 6.366889 8.072520 8.788146 8.428657 8.648556 10.469817 11.225076 12.239902 11.238858 10.913524 4.708302 5.900018 5.808508 5.116776 4.274494 2.622301 2.926512 2.855979 2.051796 1.070000 1.747303 1.747303 0.000000 3.442532 2.447653 1.470000 3.450756 2.090615 4.410814 2.447749 4.057047 5.093599 3.866815 4.163154 5.402148 6.734154 5.232956 6.193924 7.312010 8.023419 7.112139 7.855105 3.782925 2.413291 3.489993 4.154778 4.694439 5.846851 5.453958 6.962824 6.940802 8.196892 8.680757 8.877233 8.160794 0.000000 4.457317 3.176945 2.464528 4.710401 2.653538 5.638250 3.706970 5.367851 6.394284 5.081111 5.490260 6.729260 8.082577 6.489164 7.432891 8.533971 9.196955 8.285923 9.130452 4.754509 2.878972 3.879092 4.432699 5.590081 6.647504 6.122519 7.937761 7.530692 8.806605 9.403741 9.369881 8.775303 1.348713 0.000000 3.896025 3.343955 2.464504 3.608964 3.249277 4.638664 2.744908 3.684872 4.750934 3.383028 3.497439 4.920568 6.256183 5.166561 5.520788 6.778736 7.398580 6.754152 7.351062 3.991635 3.211469 4.603760 5.211085 5.288437 6.303281 5.755817 7.183417 7.610736 8.756865 9.187606 9.526340 8.595717 1.348685 2.290606 0.000000 5.186213 4.566739 3.779499 4.979419 4.449364 6.022986 4.148213 4.840531 5.874745 4.380620 4.508764 5.976145 7.298970 6.410306 6.313295 7.627019 8.104750 7.687354 8.270427 5.121402 4.201870 5.783392 6.309131 6.593089 7.459200 6.680344 8.342729 8.749750 9.843172 10.338285 10.584290 9.588191 2.419957 2.694779 1.419589 0.000000 3.563877 3.450457 2.634566 2.947304 3.529100 3.938853 2.293312 2.742240 3.795067 2.567730 2.404975 3.884329 5.181515 4.326949 4.549061 5.843841 6.498681 5.906579 6.353311 3.635270 3.516299 4.791033 5.414159 4.953620 5.971102 5.556762 6.619871 7.421185 8.505364 8.824016 9.356867 8.336333 2.091334 3.282653 1.102654 2.204738 0.000000 5.943663 5.036943 4.314075 5.957210 4.783422 7.001752 5.037000 6.016508 7.061740 5.519846 5.792528 7.226849 8.582977 7.498726 7.560029 8.828803 9.290251 8.808101 9.511868 5.910772 4.531437 6.060427 6.527303 7.286553 8.127554 7.265007 9.194673 9.247092 10.376382 10.971278 11.019561 10.136802 2.844075 2.420001 2.420036 1.348695 3.417072 0.000000 7.311099 6.439002 5.782181 7.339552 6.235299 8.399138 6.464177 7.247624 8.263765 6.670136 6.947437 8.404448 9.728329 8.816797 8.578589 9.873239 10.229951 9.924745 10.589126 7.172650 5.839623 7.448824 7.849592 8.663587 9.388864 8.378011 10.428246 10.502493 11.570333 12.204310 12.192031 11.252922 4.312401 3.778090 3.778149 2.463826 4.666795 1.470000 0.000000 7.991062 7.031386 6.291820 7.996883 6.625501 9.029772 7.017047 7.982026 9.014660 7.457845 7.626228 9.012286 10.402231 9.349354 9.099748 10.347873 10.660888 10.350976 11.115997 7.920707 6.467774 7.952780 8.379933 9.321401 10.111579 9.142548 11.195698 11.173815 12.278932 12.924936 12.872282 11.996870 4.833026 4.151801 4.414145 3.152189 5.334440 2.056429 0.880000 0.000000 5.620101 4.445916 3.779527 5.827339 4.034896 6.822680 4.838884 6.218222 7.268293 5.793334 6.183836 7.535592 8.914205 7.517167 8.039051 9.222181 9.774034 9.062734 9.885685 5.735944 3.953584 5.224986 5.683192 6.837419 7.752270 6.998781 9.000427 8.680220 9.887451 10.530830 10.443696 9.749518 2.420004 1.419568 2.694858 2.290593 3.797492 1.348733 2.463803 2.772982 0.000000 4.638850 3.168476 2.676718 5.083494 2.466159 5.883413 4.122066 6.005947 6.971970 5.798577 6.276466 7.378871 8.696942 6.886462 8.187377 9.181656 9.897906 8.822271 9.746499 5.078210 2.974778 3.399130 3.919602 5.529699 6.623375 6.251696 8.056193 7.253224 8.584798 9.218926 9.040242 8.667571 2.183860 1.214700 3.387250 3.909458 4.269562 3.521906 4.762075 5.022206 2.299153 0.000000 7.570230 6.832900 6.314617 7.633286 6.885433 8.720412 6.916066 7.367280 8.332349 6.688288 7.098213 8.629982 9.840818 9.204423 8.812210 10.159342 10.499997 10.308241 10.826585 7.293672 6.155933 7.923014 8.253331 8.938964 9.513958 8.376359 10.474102 10.676267 11.655210 12.294579 12.293663 11.250043 4.866673 4.470189 4.174935 2.814173 4.941020 2.151953 1.000000 1.629233 3.236115 5.488523 0.000000 6.036660 5.692704 4.948633 5.655208 5.693408 6.666289 4.987030 5.135679 6.075430 4.635611 4.574570 6.034369 7.254474 6.806215 6.121453 7.493477 7.837012 7.731866 8.136229 5.828386 5.337039 7.003467 7.505910 7.466429 8.216129 7.364331 8.880272 9.637185 10.626251 11.064349 11.430636 10.277819 3.724483 4.124755 2.484698 1.430000 2.752292 2.366416 2.768847 3.467693 3.589567 5.339445 2.733068 0.000000 6.918410 6.476839 5.632782 6.507973 6.273077 7.495908 5.716844 6.032919 6.974629 5.579300 5.370337 6.726338 8.007746 7.472826 6.622935 7.950097 8.191975 8.173869 8.667647 6.754095 6.117032 7.732573 8.260076 8.345677 9.139369 8.282756 9.831296 10.530904 11.543586 11.996990 12.329639 11.202987 4.337252 4.539482 3.198801 1.970533 3.566901 2.468053 2.440709 2.977577 3.775950 5.734243 2.431086 0.960000 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C11H17N3O12P2(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="1.390445" y3="-0.476022" z3="0.161004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.628179" y3="-1.593531" z3="0.858267">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.664265" y3="-1.007392" z3="1.407897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="0.618494" y3="0.819273" z3="0.36897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-0.733225" y3="-1.203571" z3="2.457496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.246577" y3="1.565814" z3="0.916888">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-0.637304" y3="0.494906" z3="1.16543">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.248747" y3="1.447834" z3="-0.987421">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="1.021464" y3="2.123304" z3="-1.28999">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.142217" y3="0.676143" z3="-1.720936">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="-0.984915" y3="2.160093" z3="-0.862254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="-0.712751" y3="3.632318" z3="-0.03607">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="0.498777" y3="4.525687" z3="-0.84736">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="-0.203729" y3="3.302994" z3="1.562849">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="-2.161137" y3="4.540498" z3="0.002484">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-1.971834" y3="5.707007" z3="0.807667">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-2.813271" y3="6.358355" z3="0.695291">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-1.877295" y3="5.420328" z3="1.834204">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-1.083287" y3="6.21518" z3="0.495986">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="1.489699" y3="-0.687303" z3="-0.883222">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.404071" y3="-2.370695" z3="0.157774">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="1.414799" y3="-2.12016" z3="1.930084">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="2.101834" y3="-2.688425" z3="1.574192">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="2.712582" y3="-0.363087" z3="0.694013">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="3.849953" y3="-0.815958" z3="-0.499886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="3.076878" y3="-1.767813" z3="-1.691702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="4.50299" y3="0.587481" z3="-1.226522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="5.107364" y3="-1.720413" z3="0.224669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="6.276078" y3="-1.656215" z3="-0.596845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="6.733309" y3="-0.694518" z3="-0.492065">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="6.967245" y3="-2.414689" z3="-0.293684">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="6.002174" y3="-1.811403" z3="-1.619485">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="-1.815186" y3="-1.602721" z3="0.713733">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-2.297497" y3="-2.817393" z3="1.04686">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-2.448137" y3="-0.964953" z3="-0.292038">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-3.559617" y3="-1.539886" z3="-0.962335">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-2.060647" y3="0.028886" z3="-0.571291">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-4.041962" y3="-2.754532" z3="-0.629234">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="-5.137488" y3="-3.385704" z3="-1.379131">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-5.820199" y3="-3.736676" z3="-0.948871">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="-3.408969" y3="-3.392302" z3="0.376575">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="-1.734109" y3="-3.4000" z3="1.951659">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-5.106936" y3="-3.41624" z3="-2.378198">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="-4.222818" y3="-0.854009" z3="-2.027528">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-5.167082" y3="-1.019359" z3="-1.976292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C11H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/11C.3N.12O.2P.17H">
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</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
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</module>
<module cmlx:templateRef="l202.orient">
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</property>
</atom>
<atom elementType="H" id="a30" x3="-0.050246" y3="6.159037" z3="-1.530311">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-1.814162" y3="6.312038" z3="-1.323929">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-0.757078" y3="6.252268" z3="0.113348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="2.243506" y3="-1.20061" z3="0.676156">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="3.484268" y3="-0.995295" z3="1.282293">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="2.139402" y3="-1.868349" z3="-0.508973">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="3.242796" y3="-2.369049" z3="-1.106379">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.148964" y3="-1.985434" z3="-0.931336">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="4.505524" y3="-2.152302" z3="-0.458316">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="5.614849" y3="-2.62949" z3="-1.0301">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="6.513885" y3="-2.467033" z3="-0.597891">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="4.596793" y3="-1.497881" z3="0.696375">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="3.522162" y3="-0.349758" z3="2.349109">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="5.568327" y3="-3.091379" z3="-1.927598">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="3.188098" y3="-2.997198" z3="-2.334987">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.255889" y3="-3.958034" z3="-2.218209">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C11H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/11C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;33;39;41;7;11;13;14;15;22;24;26;27;28;42;44;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:45nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,.9634,-.1266;.9911,.9166,1.084;1.0702,-.5923,1.341;-.9264,-.1722,.1867;1.1589,-.8035,2.4072;-1.6804,.1831,.9021;-.1087,-1.1667,.8241;-1.5873,-.7566,-1.0405;-2.1594,.0287,-1.5456;-.8306,-1.1471,-1.7252;-2.4339,-1.8619,-.7175;-3.8189,-1.6052,.106;-4.3666,-.2392,-.2305;-3.6383,-1.9658,1.5612;-4.6711,-2.7739,-.64;-5.8982,-3.1769,-.0157;-6.3807,-3.8771,-.6973;-5.6968,-3.671,.9381;-6.5544,-2.3157,.1432;.6029,.7487,-1.0464;1.9748,1.345,.8666;.411,1.5188,2.2221;.4064,2.4823,2.0518;-.6824,2.1749,-.2625;.1728,3.5603,-.4307;.6604,4.0008,.9345;1.1894,3.4122,-1.5329;-1.0887,4.4588,-.8978;-.9045,5.8839,-.9049;-.0502,6.159,-1.5303;-1.8142,6.312,-1.3239;-.7571,6.2523,.1133;2.2435,-1.2006,.6762;3.4843,-.9953,1.2823;2.1394,-1.8683,-.509;3.2428,-2.369,-1.1064;1.149,-1.9854,-.9313;4.5055,-2.1523,-.4583;5.6148,-2.6295,-1.0301;6.5139,-2.467,-.5979;4.5968,-1.4979,.6964;3.5222,-.3498,2.3491;5.5683,-3.0914,-1.9276;3.1881,-2.9972,-2.335;3.2559,-3.958,-2.2182;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1487046 0.1128583 0.0746280</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="45">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 1 8 15 8 8 8 6 1 1 1 7 6 6 6 1 6 7 1 7 8 1 8 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005956655 0.016606923 -0.008461750</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006176280 -0.014055008 -0.023993224</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.050165524 0.016473279 0.001271644</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007743625 0.014678823 -0.011678653</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009348830 0.008671860 -0.008510896</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020053801 0.001348138 0.010012835</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.017767832 -0.063631802 0.006053676</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022552277 0.007356521 -0.017100582</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015188937 -0.007606704 -0.002871458</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004601226 0.000363193 0.018408747</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028754362 0.046430366 -0.021887278</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.049881772 -0.033387109 -0.090625522</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.045032135 0.023391249 0.106471663</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008918016 -0.060364883 0.006953578</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001150166 -0.003239204 -0.003116038</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000927734 0.011354413 0.010550532</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009138693 0.001363038 -0.013062418</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.009856811 0.020326642 0.006154405</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402725 -0.006947435 0.002902562</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.025265852 -0.053241728 0.011968495</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.068071069 -0.009243639 0.082110939</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.027987486 0.016278751 -0.110575311</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004353351 -0.005927961 0.015420572</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.031888372 0.033835682 0.031496110</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.038192013 0.010309753 0.039238183</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010219799 0.020121480 0.042153733</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.086730373 0.033539980 0.005987105</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012432999 -0.000324096 0.003590738</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.076007096 -0.037056031 0.012193694</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.184196063 -0.078367428 -0.071257891</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.166968318 0.069978493 0.001703333</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008316792 0.004519016 -0.004128946</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.028989807 -0.025469225 -0.030062376</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008822263 0.001444385 0.004279560</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010384533 -0.024247982 -0.037941928</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010118703 0.004206448 0.001649554</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.184196063</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.039742346</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2179.06341621</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT156984S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T16:50:33.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N H N O H O H</array>
<array dataType="xsd:double" dictRef="x:charge" size="45">-0.355816 0.513027 -0.199427 -0.636865 0.249389 0.230217 -0.307999 -0.458544 0.225299 0.217817 -0.438975 1.775120 -0.964674 -0.922078 -0.564272 -0.323823 0.199412 0.193334 0.186428 0.217197 0.227758 -0.577229 0.441395 -0.445614 1.709542 -0.869077 -0.963052 -0.577506 -0.276765 0.192629 0.195825 0.184533 -0.129513 0.564785 0.550326 -0.423033 0.243557 0.385176 -0.756631 0.349962 -0.398533 -0.647335 0.386440 -0.632526 0.430118</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N H N O H O H</array>
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<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
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</property>
<property dictRef="cc:forces">
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</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4291 -23.5352 18.1328</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.1338 17.8056 4.3283 -54.4291 -23.5352 18.1328</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">265.3970 -123.3210 -62.1200 47.2484 -162.8518 -182.9887 -28.9013 -27.7264 -71.1406 52.6494</array>
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<property dictRef="cc:virtualorbs">
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<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
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<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.022E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.639E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.2233438,-20.8273103,33.0506541,27.686788,13.9060972,23.5789939</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N3O12P2)]</scalar>
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</module>
</module>
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<atom elementType="N" id="a33" x3="-0.35420459" y3="2.33227262" z3="1.48290013"/>
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<atom elementType="H" id="a45" x3="-0.57797862" y3="4.12968441" z3="5.18761181"/>
</atomArray>
<bondArray/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/11C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;33;39;41;7;11;13;14;15;22;24;26;27;28;42;44;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:45nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0601,1.0907,.3365;-1.6075,.9165,-.1427;-1.0254,2.3006,.1649;-3.348,2.5378,-.047;-.2837,2.5878,-.5812;-3.6028,2.5845,-1.1144;-2.0987,3.2145,.1659;-4.4312,3.1789,.7898;-5.3618,2.6164,.6603;-4.1478,3.1671,1.8449;-4.6272,4.5533,.4501;-5.2835,4.9435,-.9919;-6.2397,3.8594,-1.4271;-4.2073,5.3791,-1.9573;-6.091,6.2507,-.455;-6.5789,7.1619,-1.4496;-7.1776,7.9063,-.9252;-5.7457,7.6521,-1.9596;-7.2064,6.641,-2.1794;-3.108,.9639,1.427;-1.0774,.1231,.3941;-1.5419,.721,-1.5397;-1.8817,-.181,-1.708;-3.9977,.2392,-.3003;-3.7738,-1.3768,-.1688;-2.7091,-1.8035,-1.1587;-3.5919,-1.7597,1.2771;-5.2442,-1.7761,-.7124;-5.4559,-3.1538,-1.0616;-5.2261,-3.806,-.214;-6.5101,-3.25,-1.3185;-4.8392,-3.4262,-1.9216;-.3542,2.3323,1.4829;.9097,1.7439,1.5574;-.9611,2.8427,2.593;-.3311,2.8104,3.7877;-1.9456,3.2768,2.4694;.9714,2.2082,3.836;1.615,2.1551,5.0056;2.5234,1.7154,5.0609;1.5538,1.7112,2.748;1.4018,1.2649,.5159;1.1697,2.4892,5.8489;-.9348,3.2605,4.9453;-.578,4.1297,5.1876;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-46</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>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17N3O12P2)]</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">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RM062X/6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.060068" y3="1.090737" z3="0.336484">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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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>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
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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>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</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>
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</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>
<atom elementType="H" id="a31" x3="-6.510085" y3="-3.250047" z3="-1.318477">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-4.839175" y3="-3.426185" z3="-1.921633">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="-0.354205" y3="2.332273" z3="1.4829">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="0.909657" y3="1.743923" z3="1.557381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-0.961057" y3="2.842723" z3="2.593042">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-0.331134" y3="2.810387" z3="3.787708">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.945624" y3="3.276793" z3="2.469442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.971356" y3="2.208195" z3="3.835975">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="1.615017" y3="2.155101" z3="5.005646">
<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="N" id="a41" x3="1.553808" y3="1.711212" z3="2.748012">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="1.401752" y3="1.264918" z3="0.515917">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="1.169718" y3="2.489207" z3="5.848906">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="-0.934773" y3="3.260534" z3="4.945303">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-0.577979" y3="4.129684" z3="5.187612">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C11H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/11C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;33;39;41;7;11;13;14;15;22;24;26;27;28;42;44;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:45nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0601,1.0907,.3365;-1.6075,.9165,-.1427;-1.0254,2.3006,.1649;-3.348,2.5378,-.047;-.2837,2.5878,-.5812;-3.6028,2.5845,-1.1144;-2.0987,3.2145,.1659;-4.4312,3.1789,.7898;-5.3618,2.6164,.6603;-4.1478,3.1671,1.8449;-4.6272,4.5533,.4501;-5.2835,4.9435,-.9919;-6.2397,3.8594,-1.4271;-4.2073,5.3791,-1.9573;-6.091,6.2507,-.455;-6.5789,7.1619,-1.4496;-7.1776,7.9063,-.9252;-5.7457,7.6521,-1.9596;-7.2064,6.641,-2.1794;-3.108,.9639,1.427;-1.0774,.1231,.3941;-1.5419,.721,-1.5397;-1.8817,-.181,-1.708;-3.9977,.2392,-.3003;-3.7738,-1.3768,-.1688;-2.7091,-1.8035,-1.1587;-3.5919,-1.7597,1.2771;-5.2442,-1.7761,-.7124;-5.4559,-3.1538,-1.0616;-5.2261,-3.806,-.214;-6.5101,-3.25,-1.3185;-4.8392,-3.4262,-1.9216;-.3542,2.3323,1.4829;.9097,1.7439,1.5574;-.9611,2.8427,2.593;-.3311,2.8104,3.7877;-1.9456,3.2768,2.4694;.9714,2.2082,3.836;1.615,2.1551,5.0056;2.5234,1.7154,5.0609;1.5538,1.7112,2.748;1.4018,1.2649,.5159;1.1697,2.4892,5.8489;-.9348,3.2605,4.9453;-.578,4.1297,5.1876;</scalar>
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</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="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 39 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 41 42 36 37 38 44 39 41 40 43 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="46">1.5395 1.5244 1.0989 1.4177 1.5326 1.0948 1.4122 1.0905 1.4096 1.4794 1.0984 1.4366 1.5115 1.0951 1.0926 1.4293 1.6316 1.5096 1.51 1.6275 1.4345 1.0897 1.0929 1.0944 0.9785 1.6368 1.5151 1.5067 1.6177 1.437 1.0939 1.0893 1.0928 1.3961 1.3643 1.3541 1.2475 1.351 1.0831 1.4358 1.381 1.3361 1.3304 1.0107 1.0104 0.9703</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="80">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="80">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 41 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="80">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 41 42 42 36 37 37 38 44 44 39 41 41 40 43 43 38 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="80">101.9644 109.6927 114.6037 110.5435 109.407 110.3377 101.1679 112.7219 111.5524 111.8518 107.8147 111.2361 111.0287 107.2473 111.7411 110.3386 107.1729 109.3253 109.1868 104.2183 113.498 109.0055 110.713 109.9625 110.8915 109.007 110.1322 111.9994 109.2102 110.4438 105.991 119.6828 109.7425 110.3244 95.7459 118.3103 110.954 109.4438 116.7552 106.6819 110.4338 110.7944 109.694 109.3325 109.8459 106.3581 117.8044 108.765 110.1527 95.2968 118.0751 110.4626 111.6839 116.8883 110.6336 106.5351 110.3039 109.472 110.0387 109.7932 116.6953 122.082 121.1283 119.1921 118.3193 122.4886 120.2134 117.4806 122.3017 117.5655 121.9825 120.3364 118.8888 121.7596 119.3504 119.8763 120.3402 119.6217 120.1169 109.9131</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="101">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="101">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 42 33 33 37 37 35 35 44 44 35 38 36 36 41 41 36 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 41 41 36 36 36 36 38 38 38 38 44 44 39 39 39 39 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="101">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 41 42 41 42 36 37 36 37 38 38 38 44 38 44 39 41 39 41 45 45 40 43 40 43 34 34</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="101">36.1288 155.7317 -78.2812 -81.0545 38.5484 164.5356 154.2026 -86.1945 39.7926 80.8519 -35.4998 -155.117 -162.5799 81.0685 -38.5487 -40.8754 -157.227 83.1558 59.3477 173.1173 -65.0544 -145.5799 -24.966 94.8259 94.1973 -145.1888 -25.3969 -28.4028 92.2111 -147.997 -72.1691 177.6092 54.6317 2.9762 124.0267 -118.3484 76.5875 -99.9151 -45.2545 138.2429 -164.8505 18.6469 20.8001 -95.6779 142.7816 -60.4811 59.3161 176.9979 62.7167 -177.4861 -59.8043 -176.7682 -56.971 60.7108 69.279 -52.4211 -170.5925 30.7892 -101.2969 145.4965 164.5741 -81.718 50.6375 174.0155 -66.8361 55.1028 -79.5289 51.3261 166.7489 166.9606 54.663 -78.8839 56.2632 175.1676 -65.723 -178.1685 1.7475 -1.6302 178.2858 177.6856 -3.0561 1.3359 -179.4058 1.5063 -178.4059 -0.8828 -176.9845 179.8957 3.794 -179.6189 0.789 -3.45 176.9579 -103.8174 80.1869 178.5854 3.2259 -1.8125 -177.172 -1.1175 179.2922</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="101">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="129">0.00127 0.00158 0.00253 0.00282 0.00288 0.00319 0.00328 0.00401 0.00442 0.00605 0.00676 0.00841 0.00935 0.01159 0.01216 0.01363 0.01510 0.01650 0.01787 0.02241 0.02321 0.03167 0.03402 0.03464 0.03942 0.04133 0.04681 0.05129 0.05441 0.05616 0.05817 0.05963 0.06486 0.07048 0.07158 0.07207 0.07700 0.08558 0.08561 0.08593 0.08595 0.09061 0.10060 0.10316 0.10543 0.11490 0.12203 0.12469 0.12832 0.12873 0.13782 0.14346 0.14549 0.14803 0.15759 0.15792 0.16097 0.16671 0.16864 0.17158 0.17429 0.18044 0.18398 0.18622 0.19063 0.19113 0.19315 0.19399 0.19793 0.20310 0.20503 0.20945 0.21032 0.21462 0.21966 0.22294 0.23313 0.23889 0.24285 0.24863 0.25917 0.26565 0.27338 0.27770 0.28767 0.30058 0.30955 0.32134 0.33195 0.33379 0.33730 0.34176 0.34277 0.34363 0.34505 0.34639 0.34693 0.35023 0.35188 0.35376 0.35619 0.35817 0.36507 0.37136 0.37634 0.37804 0.38793 0.39828 0.40051 0.40846 0.41903 0.42250 0.44859 0.46376 0.46459 0.47023 0.48128 0.48369 0.50482 0.51340 0.51994 0.52337 0.52787 0.56143 0.58208 0.58353 0.58545 0.62589 0.73817</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 74.06 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">0.00057418 0.00000034</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="227">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 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 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</array>
<array dataType="xsd:double" dictRef="g:lastval" size="227">2.90920 2.88078 2.07660 2.67901 2.89621 2.06890 2.66868 2.06080 2.66377 2.79573 2.07576 2.71484 2.85625 2.06945 2.06476 2.70092 3.08333 2.85282 2.85345 3.07560 2.71087 2.05932 2.06535 2.06803 1.84906 3.09303 2.86313 2.84730 3.05703 2.71555 2.06713 2.05838 2.06505 2.63821 2.57810 2.55889 2.35743 2.55293 2.04673 2.71322 2.60963 2.52492 2.51405 1.90990 1.90947 1.83356 1.77962 1.91450 2.00021 1.92935 1.90951 1.92576 1.76571 1.96737 1.94696 1.95218 1.88172 1.94144 1.93782 1.87182 1.95025 1.92577 1.87052 1.90809 1.90567 1.81895 1.98091 1.90250 1.93231 1.91921 1.93542 1.90253 1.92217 1.95476 1.90608 1.92761 1.84989 2.08886 1.91537 1.92552 1.67108 2.06490 1.93651 1.91016 2.03776 1.86195 1.92743 1.93373 1.91452 1.90821 1.91717 1.85630 2.05608 1.89831 1.92253 1.66324 2.06080 1.92794 1.94925 2.04009 1.93092 1.85939 1.92517 1.91065 1.92054 1.91625 2.03672 2.13073 2.11409 2.08029 2.06506 2.13783 2.09812 2.05042 2.13457 2.05191 2.12900 2.10027 2.07500 2.12511 2.08306 2.09224 2.10033 2.08779 2.09644 1.91834 0.63057 2.71803 -1.36626 -1.41467 0.67280 2.87169 2.69134 -1.50438 0.69451 1.41113 -0.61959 -2.70730 -2.83755 1.41491 -0.67280 -0.71341 -2.74413 1.45134 1.03581 3.02147 -1.13541 -2.54085 -0.43574 1.65502 1.64405 -2.53402 -0.44326 -0.49572 1.60939 -2.58303 -1.25959 3.09986 0.95350 0.05195 2.16467 -2.06557 1.33670 -1.74385 -0.78984 2.41279 -2.87718 0.32545 0.36303 -1.66989 2.49201 -1.05559 1.03526 3.08920 1.09461 -3.09772 -1.04378 -3.08519 -0.99433 1.05960 1.20915 -0.91492 -2.97740 0.53737 -1.76796 2.53939 2.87236 -1.42625 0.88379 3.03714 -1.16651 0.96173 -1.38804 0.89581 2.91032 2.91401 0.95405 -1.37678 0.98198 3.05725 -1.14708 -3.10963 0.03050 -0.02845 3.11167 3.10120 -0.05334 0.02332 -3.13122 0.02629 -3.11377 -0.01541 -3.08896 3.13977 0.06622 -3.13494 0.01377 -0.06021 3.08850 -1.81195 1.39952 3.11690 0.05630 -0.03163 -3.09223 -0.01950 3.12924</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">0.000021 0.000003 0.003580 0.000574</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">-1.494758e-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">625</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">625</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">625</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1063</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">625</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">3335.7131255647</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">C11H17N3O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<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>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a42" x3="3.522162" y3="-0.349758" z3="2.349109">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="5.568327" y3="-3.091379" z3="-1.927598">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a44" x3="3.188098" y3="-2.997198" z3="-2.334987">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.255889" y3="-3.958034" z3="-2.218209">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C11H17N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">428.07812199999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/11C.3N.12O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;33;39;41;7;11;13;14;15;22;24;26;27;28;42;44;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;43;45/rA:45nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,.9634,-.1266;.9911,.9166,1.084;1.0702,-.5923,1.341;-.9264,-.1722,.1867;1.1589,-.8035,2.4072;-1.6804,.1831,.9021;-.1087,-1.1667,.8241;-1.5873,-.7566,-1.0405;-2.1594,.0287,-1.5456;-.8306,-1.1471,-1.7252;-2.4339,-1.8619,-.7175;-3.8189,-1.6052,.106;-4.3666,-.2392,-.2305;-3.6383,-1.9658,1.5612;-4.6711,-2.7739,-.64;-5.8982,-3.1769,-.0157;-6.3807,-3.8771,-.6973;-5.6968,-3.671,.9381;-6.5544,-2.3157,.1432;.6029,.7487,-1.0464;1.9748,1.345,.8666;.411,1.5188,2.2221;.4064,2.4823,2.0518;-.6824,2.1749,-.2625;.1728,3.5603,-.4307;.6604,4.0008,.9345;1.1894,3.4122,-1.5329;-1.0887,4.4588,-.8978;-.9045,5.8839,-.9049;-.0502,6.159,-1.5303;-1.8142,6.312,-1.3239;-.7571,6.2523,.1133;2.2435,-1.2006,.6762;3.4843,-.9953,1.2823;2.1394,-1.8683,-.509;3.2428,-2.369,-1.1064;1.149,-1.9854,-.9313;4.5055,-2.1523,-.4583;5.6148,-2.6295,-1.0301;6.5139,-2.467,-.5979;4.5968,-1.4979,.6964;3.5222,-.3498,2.3491;5.5683,-3.0914,-1.9276;3.1881,-2.9972,-2.335;3.2559,-3.958,-2.2182;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1487046 0.1128583 0.0746280</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2179.06341621</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=111111111111111111111111111111111111111111111</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   138 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  0 Test12= 5.90D-14 1.00D-09 XBig12= 1.21D+02 5.09D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   135 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  1 Test12= 5.90D-14 1.00D-09 XBig12= 1.07D+01 3.21D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  2 Test12= 5.90D-14 1.00D-09 XBig12= 2.57D-01 3.75D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  3 Test12= 5.90D-14 1.00D-09 XBig12= 3.35D-03 3.47D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  4 Test12= 5.90D-14 1.00D-09 XBig12= 2.88D-05 2.55D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  5 Test12= 5.90D-14 1.00D-09 XBig12= 1.79D-07 1.89D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">122 vectors produced by pass  6 Test12= 5.90D-14 1.00D-09 XBig12= 7.96D-10 1.09D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">28 vectors produced by pass  7 Test12= 5.90D-14 1.00D-09 XBig12= 2.97D-12 8.59D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.90D-14 1.00D-09 XBig12= 1.02D-14 4.82D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.01D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   963 with   138 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      322.61 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">PT39515.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T17:32:04.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="116">-78.18716 -78.17999 -19.67795 -19.67655 -19.67348 -19.66675 -19.66489 -19.66143 -19.65171 -19.61842 -19.60658 -19.60372 -19.59916 -19.59803 -14.83160 -14.79105 -14.75930 -10.68768 -10.65591 -10.65424 -10.61804 -10.61733 -10.61500 -10.61155 -10.61049 -10.60427 -10.59149 -10.58884 -6.96758 -6.96037 -5.08609 -5.08529 -5.08350 -5.07876 -5.07812 -5.07637 -1.21613 -1.20477 -1.19739 -1.18585 -1.17555 -1.16001 -1.14743 -1.14483 -1.09308 -1.09192 -1.08531 -1.06825 -1.05627 -1.04927 -0.99073 -0.89703 -0.89310 -0.85751 -0.80648 -0.79385 -0.77654 -0.76133 -0.74005 -0.71082 -0.69671 -0.66430 -0.65920 -0.63933 -0.63487 -0.61748 -0.60507 -0.60102 -0.59529 -0.58537 -0.57640 -0.56705 -0.56401 -0.55204 -0.54661 -0.54112 -0.53780 -0.53325 -0.52811 -0.52184 -0.51366 -0.50914 -0.50615 -0.50292 -0.49979 -0.49195 -0.48709 -0.48108 -0.46772 -0.46222 -0.45229 -0.44360 -0.43439 -0.43191 -0.42819 -0.42194 -0.41646 -0.40885 -0.39699 -0.39072 -0.38966 -0.38860 -0.38556 -0.38321 -0.37978 -0.37496 -0.36258 -0.35844 -0.35606 -0.34988 -0.34618 -0.34285 -0.33796 -0.33390 -0.31905 -0.28472</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="509">-0.00542 0.00975 0.01756 0.02090 0.02513 0.03302 0.03418 0.03773 0.04064 0.04291 0.04605 0.05120 0.05705 0.06055 0.06135 0.06507 0.06636 0.07616 0.07930 0.08400 0.08583 0.09388 0.09479 0.09885 0.10179 0.10661 0.11064 0.11494 0.11785 0.12116 0.12344 0.12618 0.13086 0.13466 0.13677 0.14121 0.14639 0.15014 0.15337 0.15374 0.16205 0.16352 0.16634 0.16644 0.16951 0.17503 0.17597 0.17748 0.17996 0.18320 0.18693 0.18930 0.19185 0.19278 0.19890 0.20271 0.20501 0.20665 0.21078 0.21403 0.21524 0.21969 0.22164 0.22616 0.22700 0.23023 0.23430 0.23673 0.24008 0.24176 0.24427 0.24772 0.24993 0.25079 0.25378 0.25638 0.26042 0.26182 0.26571 0.27131 0.27199 0.27650 0.27864 0.27972 0.28491 0.28678 0.28803 0.29429 0.29484 0.29802 0.30088 0.30273 0.30491 0.30808 0.30995 0.31368 0.31673 0.31919 0.32034 0.32281 0.32439 0.32750 0.33047 0.33389 0.33992 0.34072 0.34180 0.34476 0.34735 0.34855 0.35271 0.35406 0.35965 0.36104 0.36346 0.36552 0.37023 0.37465 0.37849 0.38136 0.38552 0.38826 0.39059 0.39270 0.39727 0.39968 0.40359 0.40570 0.40692 0.41220 0.41669 0.42207 0.42351 0.42958 0.43204 0.43500 0.44028 0.44510 0.44760 0.45003 0.45924 0.46266 0.46462 0.47187 0.47537 0.48278 0.48938 0.49598 0.49740 0.50583 0.51259 0.51366 0.52192 0.52904 0.54386 0.56066 0.56217 0.56666 0.58780 0.61770 0.63477 0.65247 0.66366 0.67708 0.68411 0.69393 0.69783 0.70201 0.70633 0.72912 0.73979 0.74525 0.75072 0.75934 0.76097 0.76802 0.77266 0.78019 0.78337 0.79283 0.80551 0.81961 0.82428 0.83462 0.84427 0.84840 0.85430 0.86376 0.87729 0.87753 0.89448 0.91796 0.92182 0.92660 0.93913 0.95482 0.96152 0.97926 0.98492 0.99025 0.99385 0.99593 0.99863 1.01084 1.02278 1.02349 1.02817 1.03305 1.05158 1.06071 1.07353 1.08203 1.08969 1.09433 1.10012 1.10445 1.11277 1.11765 1.12490 1.13225 1.15019 1.15256 1.15768 1.16195 1.16902 1.17256 1.17340 1.17480 1.18121 1.18886 1.19369 1.20752 1.22303 1.22577 1.22776 1.23665 1.24700 1.26074 1.27245 1.28567 1.28751 1.29220 1.29883 1.30608 1.31550 1.32051 1.33101 1.33447 1.34011 1.34512 1.35624 1.36269 1.36434 1.37572 1.37776 1.38642 1.39036 1.39644 1.39988 1.40270 1.41024 1.41214 1.42734 1.42925 1.43555 1.43622 1.44071 1.44430 1.45451 1.45609 1.46358 1.46907 1.47259 1.47810 1.48604 1.49152 1.49474 1.50498 1.50901 1.51008 1.51802 1.52453 1.52579 1.52982 1.53767 1.54946 1.56322 1.57028 1.57378 1.58668 1.60156 1.61016 1.62212 1.63173 1.64232 1.64925 1.65243 1.65532 1.66908 1.67611 1.68076 1.69956 1.71336 1.72052 1.73339 1.74298 1.75748 1.76697 1.77101 1.78410 1.80101 1.80348 1.81066 1.81774 1.82719 1.83946 1.84223 1.84624 1.85646 1.86115 1.86402 1.87043 1.87806 1.88819 1.89429 1.90204 1.90844 1.91840 1.92490 1.92970 1.93265 1.95067 1.95341 1.96310 1.97107 1.97480 1.98673 1.99023 1.99633 2.00248 2.00603 2.00771 2.01352 2.01503 2.02342 2.02929 2.03889 2.03998 2.04901 2.05961 2.06170 2.07391 2.07844 2.08796 2.08979 2.09305 2.09536 2.09772 2.11520 2.11986 2.13342 2.14169 2.14512 2.14794 2.15874 2.16183 2.16660 2.17831 2.18631 2.20023 2.20271 2.21221 2.22434 2.22775 2.24039 2.25008 2.27287 2.28007 2.28949 2.29040 2.29884 2.31671 2.32413 2.34014 2.34211 2.36280 2.36428 2.37667 2.38497 2.39336 2.40939 2.41674 2.44586 2.46037 2.47075 2.48250 2.50697 2.52464 2.54006 2.54371 2.54500 2.56661 2.56859 2.57900 2.58819 2.59674 2.61464 2.62081 2.62316 2.62615 2.62750 2.64120 2.64714 2.65540 2.66054 2.67526 2.67762 2.68805 2.69140 2.70221 2.71462 2.72218 2.73309 2.76464 2.77538 2.78068 2.79237 2.79748 2.81284 2.82943 2.83642 2.85154 2.85874 2.86811 2.87848 2.88842 2.89440 2.89549 2.90092 2.91096 2.92279 2.93654 2.94526 2.95293 2.95990 2.97611 2.97885 2.98599 3.00451 3.01392 3.02357 3.03124 3.05516 3.06969 3.09883 3.10413 3.12746 3.15805 3.16116 3.21885 3.23848 3.25095 3.25291 3.26551 3.30564 3.34193 3.37031 3.40575 3.43156 3.43415 3.44540 3.44807 3.45073 3.47078 3.50256 3.51219 3.54932 3.55887 3.63937 3.64774 3.65796 3.68242 3.70268 4.20642 4.22618 4.26126 4.27757 4.29963 4.32719 4.38495 4.39112 4.40649 4.42142 4.45935 4.47248 4.51830 4.57814 4.58608 4.60018 4.61281 4.64698 4.68231 4.74512 4.77557 4.83137 4.89237 4.89554 4.97895 5.03338</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="45">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H N C C C H C N H N O H O H</array>
<array dataType="xsd:double" dictRef="x:charge" size="45">0.083051 -0.064978 -0.277066 -0.580178 0.222685 0.216187 -0.340050 0.022487 0.204543 0.196641 -0.725196 2.117287 -0.969846 -0.980644 -0.748669 -0.301203 0.186243 0.184600 0.180988 0.230361 0.221714 -0.606310 0.460073 -0.818579 2.265004 -1.002414 -0.920298 -0.736969 -0.284917 0.185030 0.190636 0.188308 -0.182982 0.581770 0.271870 -0.101037 0.252361 0.442806 -0.664799 0.393104 -0.495180 -0.677289 0.390360 -0.670933 0.461429</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 24 25 26 27 28 29 33 34 35 36 38 39 41 42 44</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 N O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="28">0.313412 0.156736 -0.054381 -0.363990 -0.340050 0.423672 -0.725196 2.117287 -0.969846 -0.980644 -0.748669 0.250628 -0.146237 -0.818579 2.265004 -1.002414 -0.920298 -0.736969 0.279056 -0.182982 0.581770 0.524231 -0.101037 0.442806 0.118664 -0.495180 -0.677289 -0.209505</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">344.256 -22.274 301.676 -14.093 35.365 321.901</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.385 -15.649 246.803 -11.246 27.946 269.687</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">-5.5099 -0.0012 -0.0011 0.0007 6.6061 9.2711 16.6148 24.8989 27.2171</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
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<list cmlx:templateRef="rot">
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<scalar dataType="xsd:double" dictRef="cc:logq.rot">7.389588</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.015155</scalar>
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</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">13.3693 -12.8470 -11.5860</array>
<scalar dataType="xsd:double" dictRef="x:dipole">21.8637</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-247.0526 -207.1132 -220.5905</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4291 -23.5352 18.1328</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.1338 17.8056 4.3283 -54.4291 -23.5352 18.1328</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">265.3970 -123.3210 -62.1200 47.2484 -162.8518 -182.9887 -28.9013 -27.7264 -71.1406 52.6494</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9148.8385 -6410.1613 -1747.1189 -557.3386 -800.2622 -779.9531 81.9630 -98.9904 89.9584 -2319.1958 -2225.3248 -1520.4146 388.1044 -154.1063 -183.1633</array>
</list>
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