<?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:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" 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="orca.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">Orca</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string" id="copy.0">6.0.0</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<module cmlx:templateRef="basis">
<list cmlx:templateRef="group">
<array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
<array dataType="xsd:string" dictRef="o:primitive" size="6">11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 17s12p7d2f1g</array>
<array dataType="xsd:string" dictRef="o:contraction" size="6">5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 6s5p4d2f1g</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="120">0 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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="120">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O H O H C C O O F F F C C O O F F F O H H O H H C C O O F F F C C O O F F F C C O O F F F C C O O F F F Ni Ni Ni Ni</array>
<array dataType="xsd:integer" dictRef="o:group" size="120">1 2 3 2 3 2 3 2 3 2 2 2 3 1 2 1 2 3 2 3 2 1 2 2 3 2 3 2 3 2 3 1 1 2 3 2 3 2 3 2 3 2 2 2 3 1 2 1 2 3 2 3 2 1 2 2 3 2 3 2 3 2 3 1 4 3 4 3 2 2 4 4 5 5 5 2 2 4 4 5 5 5 4 3 3 4 3 3 2 2 4 4 5 5 5 2 2 4 4 5 5 5 2 2 4 4 5 5 5 2 2 4 4 5 5 5 6 6 6 6</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="N" id="a1" x3="9.500917" y3="7.947099" z3="13.293578"/>
<atom elementType="C" id="a2" x3="10.020644" y3="8.790197" z3="14.192992"/>
<atom elementType="H" id="a3" x3="10.674238" y3="9.557605" z3="13.793827"/>
<atom elementType="C" id="a4" x3="9.745916" y3="8.686581" z3="15.55441"/>
<atom elementType="H" id="a5" x3="10.189908" y3="9.390194" z3="16.249426"/>
<atom elementType="C" id="a6" x3="8.89822" y3="7.669806" z3="15.993645"/>
<atom elementType="H" id="a7" x3="8.663986" y3="7.562359" z3="17.047492"/>
<atom elementType="C" id="a8" x3="8.349812" y3="6.794225" z3="15.061961"/>
<atom elementType="H" id="a9" x3="7.67975" y3="5.998034" z3="15.36673"/>
<atom elementType="C" id="a10" x3="8.673043" y3="6.962642" z3="13.714314"/>
<atom elementType="C" id="a11" x3="8.166157" y3="6.120156" z3="12.641907"/>
<atom elementType="C" id="a12" x3="7.442035" y3="4.946406" z3="12.660044"/>
<atom elementType="H" id="a13" x3="7.043161" y3="4.345812" z3="13.461383"/>
<atom elementType="N" id="a14" x3="7.286951" y3="4.593452" z3="11.340241"/>
<atom elementType="C" id="a15" x3="7.93091" y3="5.570899" z3="10.55776"/>
<atom elementType="N" id="a16" x3="8.456987" y3="6.494336" z3="11.347547"/>
<atom elementType="C" id="a17" x3="6.657451" y3="3.539064" z3="10.74189"/>
<atom elementType="H" id="a18" x3="6.225017" y3="2.788377" z3="11.390177"/>
<atom elementType="C" id="a19" x3="6.588408" y3="3.527075" z3="9.380119"/>
<atom elementType="H" id="a20" x3="6.059376" y3="2.721789" z3="8.891471"/>
<atom elementType="C" id="a21" x3="7.172324" y3="4.583788" z3="8.634794"/>
<atom elementType="N" id="a22" x3="7.90815" y3="5.537036" z3="9.220622"/>
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<atom elementType="H" id="a25" x3="5.677725" y3="3.031497" z3="6.911048"/>
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<atom elementType="C" id="a28" x3="6.042012" y3="5.575847" z3="4.722321"/>
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<atom elementType="C" id="a53" x3="13.460019" y3="8.972638" z3="7.907921"/>
<atom elementType="N" id="a54" x3="12.723714" y3="8.020434" z3="7.321112"/>
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<bond atomRefs2="a103 a108" order="S"/>
<bond atomRefs2="a103 a107" order="S"/>
<bond atomRefs2="a104 a105" order="S"/>
<bond atomRefs2="a104 a106" order="S"/>
<bond atomRefs2="a105 a117" order="S"/>
<bond atomRefs2="a106 a119" order="S"/>
<bond atomRefs2="a110 a116" order="S"/>
<bond atomRefs2="a110 a114" order="S"/>
<bond atomRefs2="a110 a115" order="S"/>
<bond atomRefs2="a110 a111" order="S"/>
<bond atomRefs2="a111 a113" order="S"/>
<bond atomRefs2="a111 a112" order="S"/>
<bond atomRefs2="a112 a120" order="S"/>
</bondArray>
<formula concise="C44H28F18N10Ni4O16">
<atomArray count="44 28 18 10 4 16" elementType="C H F N Ni O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1501.2730576000004</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/2C16H11N5.6C2F3O2.4Ni.2H2O.2HO/c2*1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;6*3-2(4,5)1(6)7;;;;;;;;/h2*1-11H;;;;;;;;;;;2*1H2;2*1H/q2*-4;2*-2;4*-1;2*+3;2*+5;;;;/rC44H28F18N10Ni4O16/c45-39(46,47)31(77)83-75(84-32(78)40(48,49)50)67-17-7-3-11-25(67)29-21-63-19-13-27-23-9-1-5-15-65(23)73(81,69(27)37(63)71(29)75)87-35(43(57,58)59)89-76(85-33(79)41(51,52)53,86-34(80)42(54,55)56)68-18-8-4-12-26(68)30-22-64-20-14-28-24-10-2-6-16-66(24)74(82,91(73)75,92(73)76,70(28)38(64)72(30)76)88-36(90-75)44(60,61)62/h1-22,91-92H,81-82H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14;58,38,60,36,56,40,51,62,34,49,44,55,42,53,43,47,64,33,54,48,46;77,76,80,81,82,78,79;104,103,107,108,109,105,106;70,69,73,74,75,71,72;90,89,93,94,95,91,92;97,96,100,101,102,98,99;111,110,114,115,116,112,113;118;119;117;120;83;86;65;67/E:;;6*(3,4,5)(6,7);;;;;;;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;2*1.3,6-1,7-1;1.3,6-1,7.1;1.3,6.1,7-1;2*1.3,6-1,7.1;;;;;;;2*1.1/rA:120nNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNO4HO4HCC3OO1FFFCC3OOFFFO3HHO3HHCC3O1OFFFCC3OO1FFFCC3OOFFFCC3OO1FFFNiNiNiNi/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;;s33;s34;s34;s36;s36;s38;s38;s40;s33s40;s42;s43;s44;s44;s46;s43s47;s46;s49;s49;s51;s51;s47s53;s53;s55;s56;s56;s58;s58;s60;s60;s62;s55s62;;s65;;s67;;s69;s70;s70;s69;s69;s69;;s76;s77;s77;s76;s76;s76;;s83;s83;;s86;s86;;s89;s90;s90;s89;s89;s89;;s96;s97;s97;s96;s96;s96;;s103;s104;s104;s103;s103;s103;;s110;s111;s111;s110;s110;s110;s1s16s65s92s98s105;s22s32s65s67s78s86;s54s64s65s67s83s106;s33s48s67s71s79s112;/rC:9.5009,7.9471,13.2936;10.0206,8.7902,14.193;10.6742,9.5576,13.7938;9.7459,8.6866,15.5544;10.1899,9.3902,16.2494;8.8982,7.6698,15.9936;8.664,7.5624,17.0475;8.3498,6.7942,15.062;7.6798,5.998,15.3667;8.673,6.9626,13.7143;8.1662,6.1202,12.6419;7.442,4.9464,12.66;7.0432,4.3458,13.4614;7.287,4.5935,11.3402;7.9309,5.5709,10.5578;8.457,6.4943,11.3475;6.6575,3.5391,10.7419;6.225,2.7884,11.3902;6.5884,3.5271,9.3801;6.0594,2.7218,8.8915;7.1723,4.5838,8.6348;7.9082,5.537,9.2206;6.8677,4.8066,7.2182;6.0273,3.964,6.4883;5.6777,3.0315,6.911;5.624,4.3449,5.213;4.9766,3.6998,4.6293;6.042,5.5758,4.7223;5.7224,5.9417,3.7534;6.8961,6.3512,5.5021;7.2278,7.3143,5.1464;7.3367,5.9713,6.7077;11.1327,5.6135,3.2454;10.6139,4.7709,2.345;9.9608,4.0026,2.7432;10.8889,4.876,.9838;10.4456,4.1728,.288;11.7359,5.8939,.5458;11.9704,6.0026,-.5079;12.2834,6.769,1.4785;12.9529,7.566,1.1747;11.96,6.599,2.8259;12.4661,7.4407,3.8992;13.1903,8.6144,3.8824;13.5895,9.2157,3.0817;13.3452,8.9661,5.2025;12.7009,7.9879,5.984;12.1748,7.0653,5.1931;13.975,10.0196,5.802;14.4076,10.7709,5.1545;14.0442,10.0301,7.1638;14.5736,10.8346,7.6533;13.46,8.9726,7.9079;12.7237,8.0204,7.3211;13.7652,8.7478,9.3241;14.6051,9.5897,10.0553;14.954,10.5231,9.6341;15.0086,9.207,11.33;15.6556,9.8516,11.9147;14.5917,7.9749,11.8187;14.9117,7.6076,12.7869;13.7382,7.2001,11.0376;13.4078,6.2358,11.3913;13.2971,7.5818,9.8328;10.2029,7.728,9.2248;10.4002,8.6672,9.0045;10.4297,5.8283,7.3141;10.2323,4.8889,7.5334;13.1139,1.8337,5.105;12.6298,3.0596,5.9491;12.1298,3.9922,5.2763;12.8569,2.9626,7.1758;12.5878,1.7914,3.8585;12.8182,.6519,5.7041;14.4716,1.876,4.9609;9.3844,9.6764,4.6276;9.4116,8.3233,5.4041;9.2804,8.4655,6.6457;9.5367,7.2838,4.7196;9.5429,9.5271,3.2949;10.3753,10.5024,5.0626;8.2072,10.3263,4.8252;13.4371,5.3673,7.9973;13.1247,4.4446,7.7419;14.0245,5.2329,8.7568;7.1922,8.1895,8.5347;6.6112,8.3256,7.7706;7.5046,9.1116,8.7929;7.5168,11.7243,11.4297;8.0012,10.4974,10.5872;7.773,10.5926,9.3606;8.5026,9.5663,11.261;8.0391,11.7659,12.6777;6.1585,11.6848,11.5696;7.8168,12.9053,10.8311;12.0222,11.652,11.1532;11.4077,10.3302,10.589;11.2936,9.4058,11.4462;11.0671,10.3643,9.3929;12.8031,12.288,10.2436;12.7714,11.4747,12.268;11.0197,12.5172,11.4846;11.2469,3.882,11.9142;11.2209,5.2344,11.1363;11.0954,6.2746,11.8195;11.3533,5.0906,9.8949;10.2552,3.0567,11.4802;11.0889,4.0329,13.2468;12.4235,3.2306,11.7171;8.611,1.9059,5.382;9.2247,3.2275,5.9476;9.3387,4.1526,5.0912;9.565,3.1925,7.1437;9.6142,1.0416,5.0498;7.8619,2.0837,4.2673;7.8305,1.2685,6.2909;9.8749,7.9395,11.2319;8.7779,6.9355,7.93;11.8544,6.6202,8.6109;10.7573,5.6193,5.3067;/R:/0/N:26,58,6,38,28,60,4,36,24,56,8,40,19,51,30,62,2,34,17,49,12,44,23,55,10,42,21,53,11,43,90,97,70,111,77,104,15,47,89,96,69,110,76,103,93,94,95,100,101,102,73,74,75,114,115,116,80,81,82,107,108,109,14,46,32,64,1,33,22,54,16,48,118,119,117,120,91,99,72,113,86,83,92,98,71,112,78,106,79,105,65,67/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,73.6,74.6,75.6,76.6,77.1,78.1,79.1,80.1,81.3,82.3,91.4,92.4</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4976</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NiNi_dimer_ACN_freq</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">9</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">764</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3376</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">28204.4561773892 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
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</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
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<module cmlx:templateRef="block">
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<module dictRef="cc:calculation" id="calculation"/>
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<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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<atom elementType="F" id="a102" x3="11.019671" y3="12.517226" z3="11.484633"/>
<atom elementType="C" id="a103" x3="11.246942" y3="3.881977" z3="11.914228"/>
<atom elementType="C" id="a104" x3="11.220913" y3="5.234359" z3="11.136293"/>
<atom elementType="O" id="a105" x3="11.095359" y3="6.274649" z3="11.819487"/>
<atom elementType="O" id="a106" x3="11.353257" y3="5.090581" z3="9.894934"/>
<atom elementType="F" id="a107" x3="10.255189" y3="3.056664" z3="11.480167"/>
<atom elementType="F" id="a108" x3="11.088882" y3="4.032889" z3="13.246788"/>
<atom elementType="F" id="a109" x3="12.423491" y3="3.230647" z3="11.717099"/>
<atom elementType="C" id="a110" x3="8.611001" y3="1.905871" z3="5.382031"/>
<atom elementType="C" id="a111" x3="9.224707" y3="3.227507" z3="5.947617"/>
<atom elementType="O" id="a112" x3="9.338704" y3="4.152607" z3="5.091165"/>
<atom elementType="O" id="a113" x3="9.56501" y3="3.192451" z3="7.143739"/>
<atom elementType="F" id="a114" x3="9.614207" y3="1.041639" z3="5.049837"/>
<atom elementType="F" id="a115" x3="7.861854" y3="2.083701" z3="4.267326"/>
<atom elementType="F" id="a116" x3="7.830502" y3="1.268468" z3="6.290895"/>
<atom elementType="Ni" id="a117" x3="9.874867" y3="7.939499" z3="11.231863"/>
<atom elementType="Ni" id="a118" x3="8.777946" y3="6.935462" z3="7.929962"/>
<atom elementType="Ni" id="a119" x3="11.854395" y3="6.620249" z3="8.610884"/>
<atom elementType="Ni" id="a120" x3="10.757339" y3="5.619268" z3="5.306692"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a10" order="S"/>
<bond atomRefs2="a1 a117" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
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<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a14 a17" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a117" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a19 a21" order="S"/>
<bond atomRefs2="a21 a23" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a22 a118" order="S"/>
<bond atomRefs2="a23 a32" order="S"/>
<bond atomRefs2="a23 a24" order="S"/>
<bond atomRefs2="a24 a26" order="S"/>
<bond atomRefs2="a24 a25" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a32" order="S"/>
<bond atomRefs2="a32 a118" order="S"/>
<bond atomRefs2="a33 a42" order="S"/>
<bond atomRefs2="a33 a120" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a36 a37" order="S"/>
<bond atomRefs2="a36 a38" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a40 a42" order="S"/>
<bond atomRefs2="a40 a41" order="S"/>
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<bond atomRefs2="a44 a45" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
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<bond atomRefs2="a49 a50" order="S"/>
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<bond atomRefs2="a51 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a54 a119" order="S"/>
<bond atomRefs2="a55 a64" order="S"/>
<bond atomRefs2="a55 a56" order="S"/>
<bond atomRefs2="a56 a57" order="S"/>
<bond atomRefs2="a56 a58" order="S"/>
<bond atomRefs2="a58 a60" order="S"/>
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<bond atomRefs2="a60 a62" order="S"/>
<bond atomRefs2="a60 a61" order="S"/>
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<bond atomRefs2="a64 a119" order="S"/>
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<bond atomRefs2="a65 a117" order="S"/>
<bond atomRefs2="a65 a66" order="S"/>
<bond atomRefs2="a65 a119" order="S"/>
<bond atomRefs2="a67 a119" order="S"/>
<bond atomRefs2="a67 a120" order="S"/>
<bond atomRefs2="a67 a68" order="S"/>
<bond atomRefs2="a67 a118" order="S"/>
<bond atomRefs2="a69 a74" order="S"/>
<bond atomRefs2="a69 a75" order="S"/>
<bond atomRefs2="a69 a73" order="S"/>
<bond atomRefs2="a69 a70" order="S"/>
<bond atomRefs2="a70 a72" order="S"/>
<bond atomRefs2="a70 a71" order="S"/>
<bond atomRefs2="a71 a120" order="S"/>
<bond atomRefs2="a76 a81" order="S"/>
<bond atomRefs2="a76 a80" order="S"/>
<bond atomRefs2="a76 a77" order="S"/>
<bond atomRefs2="a76 a82" order="S"/>
<bond atomRefs2="a77 a78" order="S"/>
<bond atomRefs2="a77 a79" order="S"/>
<bond atomRefs2="a78 a118" order="S"/>
<bond atomRefs2="a79 a120" order="S"/>
<bond atomRefs2="a83 a85" order="S"/>
<bond atomRefs2="a83 a84" order="S"/>
<bond atomRefs2="a83 a119" order="S"/>
<bond atomRefs2="a86 a118" order="S"/>
<bond atomRefs2="a86 a88" order="S"/>
<bond atomRefs2="a86 a87" order="S"/>
<bond atomRefs2="a89 a95" order="S"/>
<bond atomRefs2="a89 a94" order="S"/>
<bond atomRefs2="a89 a93" order="S"/>
<bond atomRefs2="a89 a90" order="S"/>
<bond atomRefs2="a90 a91" order="S"/>
<bond atomRefs2="a90 a92" order="S"/>
<bond atomRefs2="a92 a117" order="S"/>
<bond atomRefs2="a96 a101" order="S"/>
<bond atomRefs2="a96 a102" order="S"/>
<bond atomRefs2="a96 a100" order="S"/>
<bond atomRefs2="a96 a97" order="S"/>
<bond atomRefs2="a97 a99" order="S"/>
<bond atomRefs2="a97 a98" order="S"/>
<bond atomRefs2="a98 a117" order="S"/>
<bond atomRefs2="a103 a109" order="S"/>
<bond atomRefs2="a103 a104" order="S"/>
<bond atomRefs2="a103 a108" order="S"/>
<bond atomRefs2="a103 a107" order="S"/>
<bond atomRefs2="a104 a105" order="S"/>
<bond atomRefs2="a104 a106" order="S"/>
<bond atomRefs2="a105 a117" order="S"/>
<bond atomRefs2="a106 a119" order="S"/>
<bond atomRefs2="a110 a116" order="S"/>
<bond atomRefs2="a110 a114" order="S"/>
<bond atomRefs2="a110 a115" order="S"/>
<bond atomRefs2="a110 a111" order="S"/>
<bond atomRefs2="a111 a113" order="S"/>
<bond atomRefs2="a111 a112" order="S"/>
<bond atomRefs2="a112 a120" order="S"/>
</bondArray>
<formula concise="C44H28F18N10Ni4O16">
<atomArray count="44 28 18 10 4 16" elementType="C H F N Ni O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1501.2730576000004</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/2C16H11N5.6C2F3O2.4Ni.2H2O.2HO/c2*1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;6*3-2(4,5)1(6)7;;;;;;;;/h2*1-11H;;;;;;;;;;;2*1H2;2*1H/q2*-4;2*-2;4*-1;2*+3;2*+5;;;;/rC44H28F18N10Ni4O16/c45-39(46,47)31(77)83-75(84-32(78)40(48,49)50)67-17-7-3-11-25(67)29-21-63-19-13-27-23-9-1-5-15-65(23)73(81,69(27)37(63)71(29)75)87-35(43(57,58)59)89-76(85-33(79)41(51,52)53,86-34(80)42(54,55)56)68-18-8-4-12-26(68)30-22-64-20-14-28-24-10-2-6-16-66(24)74(82,91(73)75,92(73)76,70(28)38(64)72(30)76)88-36(90-75)44(60,61)62/h1-22,91-92H,81-82H2">
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</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="technical">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
</list>
</list>
<list cmlx:templateRef="radii">
<array dataType="xsd:string" dictRef="cc:elementType" size="6">N C H O F Ni</array>
<array dataType="xsd:double" dictRef="o:radius" size="6" units="nonsi:angstrom">1.8600 2.0400 1.3200 1.8240 1.7640 1.9560</array>
<scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
</list>
<list cmlx:templateRef="parameters" dictRef="parameters">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">9851</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">8411.4195</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3484.7374</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  3.1s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3.7s</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-11278.90894437301904</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">28204.45617738916189</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-39483.23898553358595</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-71938.42897926268051</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">32455.18999372909457</scalar>
<scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.12613622859221</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-22527.70743211590161</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">11248.79848774288257</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00267677091584</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">386.000288320366</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">378.000287873907</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">764.000576194273</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-871.073999432815</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-27.804787791396</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-898.878787224211</scalar>
</list>
</module>
<module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:s2">20.017723</scalar>
<scalar dataType="xsd:double" dictRef="cc:sideal">4.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2ideal">20.000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2deviation">0.017723</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
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<scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
</list>
<list cmlx:templateRef="orbital">
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<scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomicchargesspin">
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
<scalar dataType="xsd:double" dictRef="x:spinsum">8.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="120">0 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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="120">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O H O H C C O O F F F C C O O F F F O H H O H H C C O O F F F C C O O F F F C C O O F F F C C O O F F F Ni Ni Ni Ni</array>
<array dataType="xsd:double" dictRef="x:charge" size="120">-0.136702 0.022612 0.104603 -0.083195 0.117022 -0.043993 0.121380 -0.131313 0.097692 0.121708 0.193185 -0.124953 0.138906 0.122235 0.173365 -0.205888 0.012452 0.138763 -0.147294 0.101427 0.226878 -0.187416 0.148734 -0.108800 0.089113 -0.024783 0.122629 -0.099981 0.117415 0.095423 0.074654 -0.191992 -0.136535 0.022644 0.104569 -0.083247 0.117017 -0.043941 0.121383 -0.131406 0.097678 0.121525 0.193316 -0.124887 0.138898 0.122175 0.173463 -0.206150 0.012452 0.138763 -0.147452 0.101390 0.226122 -0.187211 0.150384 -0.108887 0.089278 -0.024865 0.122658 -0.099839 0.117445 0.094999 0.074666 -0.192277 -0.907810 0.313863 -0.907767 0.313827 0.433660 0.265956 -0.435809 -0.472594 -0.166139 -0.168079 -0.168981 0.411874 0.363253 -0.461957 -0.469993 -0.160051 -0.165586 -0.161265 -0.442403 0.275837 0.233560 -0.442350 0.233622 0.275879 0.433497 0.266173 -0.472660 -0.435584 -0.166117 -0.168931 -0.168094 0.437784 0.322579 -0.528525 -0.497419 -0.164370 -0.168231 -0.165643 0.411941 0.363087 -0.469639 -0.461917 -0.165568 -0.160008 -0.161250 0.437763 0.322705 -0.528537 -0.497347 -0.165716 -0.168279 -0.164383 0.857847 0.934300 0.934084 0.857897</array>
<array dataType="xsd:double" dictRef="x:spin" size="120">0.066434 -0.004857 0.002159 0.007119 0.001450 -0.006122 0.000300 0.004611 0.001533 -0.000492 -0.001049 0.000867 0.001315 0.007705 0.000581 0.058767 -0.007073 0.001168 0.005014 0.001189 -0.004668 0.056818 -0.001388 0.002379 0.001514 -0.005139 0.000307 0.004785 0.001440 -0.004606 0.002831 0.064294 0.066440 -0.004858 0.002163 0.007115 0.001451 -0.006119 0.000302 0.004621 0.001534 -0.000540 -0.001022 0.000864 0.001314 0.007705 0.000585 0.058768 -0.007028 0.001166 0.004958 0.001184 -0.004659 0.056804 -0.001355 0.002382 0.001512 -0.005140 0.000306 0.004789 0.001440 -0.004626 0.002832 0.064311 0.219893 -0.000160 0.219947 -0.000163 0.008518 0.003670 0.038901 0.001273 -0.000085 0.001265 0.000059 0.015040 0.005887 0.057750 0.040935 0.001130 0.001123 0.000064 0.051819 0.001055 0.002542 0.051777 0.002531 0.001054 0.008526 0.003650 0.001257 0.038951 -0.000087 0.000064 0.001264 0.007361 -0.000250 0.053050 0.002226 0.000608 -0.000159 0.000736 0.015040 0.005871 0.040814 0.057849 0.001121 0.001131 0.000063 0.007360 -0.000238 0.053025 0.002233 0.000736 -0.000159 0.000608 1.620227 1.606289 1.606306 1.620318</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="120">0 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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="120">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O H O H C C O O F F F C C O O F F F O H H O H H C C O O F F F C C O O F F F C C O O F F F C C O O F F F Ni Ni Ni Ni</array>
<array dataType="xsd:double" dictRef="x:charge" size="120">0.293143 -0.039599 0.021255 0.009518 0.029901 0.032634 0.033313 0.035580 0.034951 -0.124040 -0.141860 0.003956 0.026267 0.363832 -0.249631 0.267837 0.031880 0.043807 0.024199 0.039108 -0.102918 0.297298 -0.123567 0.035857 0.031532 0.037958 0.035632 0.019206 0.032888 -0.028879 0.021999 0.296332 0.293150 -0.039595 0.021272 0.009511 0.029900 0.032627 0.033311 0.035575 0.034951 -0.124050 -0.141908 0.003926 0.026259 0.363829 -0.249641 0.267848 0.031864 0.043800 0.024164 0.039096 -0.103014 0.297313 -0.123517 0.035837 0.031529 0.037994 0.035640 0.019238 0.032897 -0.028837 0.022114 0.296306 0.220888 -0.163374 0.220743 -0.163484 -0.621928 -0.577141 0.157814 0.073889 0.183219 0.177063 0.166111 -0.622686 -0.548992 0.176342 0.175868 0.195158 0.182017 0.181350 0.398167 -0.166617 -0.087220 0.397768 -0.087215 -0.166720 -0.621893 -0.577022 0.074042 0.157970 0.183223 0.166178 0.176977 -0.622760 -0.584369 0.154514 0.066994 0.183712 0.187138 0.172871 -0.622702 -0.548972 0.175951 0.176276 0.182031 0.195185 0.181356 -0.622761 -0.584407 0.154506 0.066965 0.172768 0.187147 0.183765 -0.192016 -0.155194 -0.155362 -0.191905</array>
<array dataType="xsd:double" dictRef="x:spin" size="120">0.058418 0.003406 0.000840 0.003629 0.000871 -0.003398 -0.000249 0.002580 0.000840 0.003344 0.002715 0.001432 0.000597 0.005384 0.009724 0.054525 -0.004424 0.000055 0.001910 0.000720 -0.000447 0.051267 0.003538 0.001213 0.000711 -0.003276 -0.000224 0.002101 0.000739 0.002766 0.001070 0.054928 0.058418 0.003403 0.000840 0.003627 0.000871 -0.003399 -0.000249 0.002580 0.000840 0.003345 0.002711 0.001428 0.000597 0.005382 0.009726 0.054548 -0.004416 0.000055 0.001907 0.000719 -0.000442 0.051283 0.003538 0.001213 0.000711 -0.003277 -0.000224 0.002100 0.000739 0.002766 0.001071 0.054918 0.198627 0.012650 0.198723 0.012657 0.005279 0.006842 0.044063 0.001363 -0.000046 0.001549 0.000130 0.009817 0.013766 0.055710 0.043715 0.001499 0.001436 0.000246 0.050588 0.003882 0.004824 0.050545 0.004826 0.003876 0.005283 0.006833 0.001346 0.044107 -0.000048 0.000136 0.001548 0.004730 0.006030 0.050624 0.001872 0.000808 -0.000149 0.000977 0.009813 0.013748 0.043626 0.055760 0.001435 0.001499 0.000246 0.004730 0.006033 0.050600 0.001880 0.000977 -0.000149 0.000808 1.614276 1.607489 1.607553 1.614381</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="120">0 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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="120">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O H O H C C O O F F F C C O O F F F O H H O H H C C O O F F F C C O O F F F C C O O F F F C C O O F F F Ni Ni Ni Ni</array>
<array dataType="xsd:double" dictRef="o:na" size="120">7.1367 5.9774 0.8954 6.0832 0.8830 6.0440 0.8786 6.1313 0.9023 5.8783 5.8068 6.1250 0.8611 6.8778 5.8266 7.2059 5.9875 0.8612 6.1473 0.8986 5.7731 7.1874 5.8513 6.1088 0.9109 6.0248 0.8774 6.1000 0.8826 5.9046 0.9253 7.1920 7.1365 5.9774 0.8954 6.0832 0.8830 6.0439 0.8786 6.1314 0.9023 5.8785 5.8067 6.1249 0.8611 6.8778 5.8265 7.2062 5.9875 0.8612 6.1475 0.8986 5.7739 7.1872 5.8496 6.1089 0.9107 6.0249 0.8773 6.0998 0.8826 5.9050 0.9253 7.1923 8.9078 0.6861 8.9078 0.6862 5.5663 5.7340 8.4358 8.4726 9.1661 9.1681 9.1690 5.5881 5.6367 8.4620 8.4700 9.1601 9.1656 9.1613 8.4424 0.7242 0.7664 8.4424 0.7664 0.7241 5.5665 5.7338 8.4727 8.4356 9.1661 9.1689 9.1681 5.5622 5.6774 8.5285 8.4974 9.1644 9.1682 9.1656 5.5881 5.6369 8.4696 8.4619 9.1656 9.1600 9.1612 5.5622 5.6773 8.5285 8.4973 9.1657 9.1683 9.1644 27.1422 27.0657 27.0659 27.1421</array>
<array dataType="xsd:double" dictRef="o:za" size="120">7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 8.0000 1.0000 8.0000 1.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 8.0000 8.0000 9.0000 9.0000 9.0000 28.0000 28.0000 28.0000 28.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="120">-0.1367 0.0226 0.1046 -0.0832 0.1170 -0.0440 0.1214 -0.1313 0.0977 0.1217 0.1932 -0.1250 0.1389 0.1222 0.1734 -0.2059 0.0125 0.1388 -0.1473 0.1014 0.2269 -0.1874 0.1487 -0.1088 0.0891 -0.0248 0.1226 -0.1000 0.1174 0.0954 0.0747 -0.1920 -0.1365 0.0226 0.1046 -0.0832 0.1170 -0.0439 0.1214 -0.1314 0.0977 0.1215 0.1933 -0.1249 0.1389 0.1222 0.1735 -0.2062 0.0125 0.1388 -0.1475 0.1014 0.2261 -0.1872 0.1504 -0.1089 0.0893 -0.0249 0.1227 -0.0998 0.1174 0.0950 0.0747 -0.1923 -0.9078 0.3139 -0.9078 0.3138 0.4337 0.2660 -0.4358 -0.4726 -0.1661 -0.1681 -0.1690 0.4119 0.3633 -0.4620 -0.4700 -0.1601 -0.1656 -0.1613 -0.4424 0.2758 0.2336 -0.4424 0.2336 0.2759 0.4335 0.2662 -0.4727 -0.4356 -0.1661 -0.1689 -0.1681 0.4378 0.3226 -0.5285 -0.4974 -0.1644 -0.1682 -0.1656 0.4119 0.3631 -0.4696 -0.4619 -0.1656 -0.1600 -0.1612 0.4378 0.3227 -0.5285 -0.4973 -0.1657 -0.1683 -0.1644 0.8578 0.9343 0.9341 0.8579</array>
<array dataType="xsd:double" dictRef="o:va" size="120">3.0557 4.0066 1.0330 3.9157 1.0010 3.9052 0.9988 3.9597 1.0134 3.8386 3.7740 3.9761 1.0074 3.5132 4.0542 2.9764 3.9058 1.0011 3.9275 1.0208 3.8381 2.9940 3.8076 3.9358 1.0273 3.9026 0.9965 3.9660 0.9997 3.9453 1.0563 3.0761 3.0557 4.0066 1.0331 3.9157 1.0010 3.9052 0.9988 3.9599 1.0134 3.8391 3.7738 3.9761 1.0074 3.5133 4.0542 2.9763 3.9059 1.0011 3.9279 1.0209 3.8382 2.9934 3.8047 3.9359 1.0274 3.9029 0.9965 3.9654 0.9997 3.9464 1.0560 3.0762 1.4660 0.9948 1.4657 0.9948 4.4816 4.2543 1.9380 2.0392 1.1414 1.1361 1.1328 4.5311 4.1056 1.9954 1.9548 1.1598 1.1449 1.1500 2.0435 1.0352 1.0093 2.0434 1.0093 1.0350 4.4817 4.2541 2.0393 1.9379 1.1415 1.1330 1.1360 4.4994 4.1869 1.9226 2.0064 1.1444 1.1415 1.1383 4.5307 4.1056 1.9553 1.9955 1.1448 1.1599 1.1500 4.4994 4.1868 1.9226 2.0065 1.1382 1.1414 1.1445 3.3373 3.2581 3.2583 3.3372</array>
<array dataType="xsd:double" dictRef="o:bva" size="120">3.0512 4.0065 1.0330 3.9156 1.0010 3.9052 0.9988 3.9597 1.0134 3.8386 3.7740 3.9761 1.0074 3.5132 4.0541 2.9726 3.9057 1.0011 3.9275 1.0208 3.8380 2.9906 3.8076 3.9358 1.0273 3.9026 0.9965 3.9660 0.9997 3.9453 1.0563 3.0719 3.0512 4.0065 1.0331 3.9156 1.0010 3.9052 0.9988 3.9599 1.0134 3.8390 3.7737 3.9761 1.0074 3.5133 4.0541 2.9725 3.9059 1.0011 3.9279 1.0209 3.8381 2.9900 3.8047 3.9359 1.0274 3.9029 0.9965 3.9654 0.9997 3.9464 1.0560 3.0720 1.4439 0.9948 1.4436 0.9948 4.4815 4.2543 1.9361 2.0392 1.1414 1.1361 1.1328 4.5309 4.1054 1.9924 1.9528 1.1598 1.1449 1.1500 2.0405 1.0352 1.0093 2.0404 1.0093 1.0350 4.4817 4.2541 2.0393 1.9360 1.1415 1.1330 1.1360 4.4994 4.1868 1.9197 2.0064 1.1444 1.1415 1.1383 4.5305 4.1055 1.9533 1.9925 1.1448 1.1599 1.1500 4.4993 4.1867 1.9197 2.0065 1.1382 1.1414 1.1445 2.0303 1.9762 1.9763 2.0301</array>
<array dataType="xsd:double" dictRef="o:fa" size="120">0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0038 0.0000 0.0000 0.0000 0.0000 0.0001 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0038 0.0000 0.0000 0.0000 0.0000 0.0001 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0221 0.0000 0.0221 0.0000 0.0001 0.0001 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0030 0.0020 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0030 0.0000 0.0000 0.0001 0.0001 0.0000 0.0019 0.0000 0.0000 0.0000 0.0001 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0020 0.0030 0.0000 0.0000 0.0000 0.0001 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 1.3070 1.2820 1.2820 1.3071</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="138">1.4145 1.2165 0.3393 0.9682 1.4029 0.9894 1.3792 0.9791 1.4182 1.0135 1.3759 1.0435 1.4691 1.1528 1.0049 1.1905 1.0904 1.1710 1.3545 1.3489 0.3627 0.9886 1.5145 1.0091 1.2321 1.3071 1.0358 0.2228 1.3514 1.1803 1.0004 1.3908 0.9803 1.3921 0.9920 1.3854 0.9651 1.4033 0.3502 1.4145 1.2165 0.3394 0.9682 1.4029 0.9894 1.3792 0.9791 1.4183 1.0135 1.3761 1.0436 1.4691 1.1526 1.0049 1.1905 1.0903 1.1711 1.3546 1.3488 0.3626 0.9885 1.5146 1.0090 1.2324 1.3064 1.0355 0.2231 1.3510 1.1796 1.0003 1.3909 0.9803 1.3921 0.9920 1.3853 0.9653 1.4034 0.3504 0.8827 0.2129 0.1993 0.2085 0.8827 0.2085 0.1986 0.2131 0.9569 1.1327 1.1311 1.1217 1.5769 1.6615 0.2208 0.1713 0.9582 1.1470 1.1257 1.1477 1.5417 1.5621 0.2444 0.2357 0.8234 0.9605 0.2891 0.9605 0.8232 0.2894 0.1714 0.9569 1.1328 1.1218 1.1310 1.6616 1.5769 0.2211 0.9558 1.1359 1.1181 1.1313 1.5255 1.6377 0.2087 0.9582 1.1256 1.1470 1.1477 1.5628 1.5413 0.2355 0.2449 0.9558 1.1311 1.1180 1.1359 1.5253 1.6377 0.2087</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="138">0 1 0 9 0 116 1 2 1 3 3 4 3 5 5 6 5 7 7 8 7 9 9 10 10 11 10 15 11 12 11 13 13 14 13 16 14 15 14 21 15 116 16 17 16 18 18 19 18 20 20 21 20 22 21 117 22 23 22 31 23 24 23 25 25 26 25 27 27 28 27 29 29 30 29 31 31 117 32 33 32 41 32 119 33 34 33 35 35 36 35 37 37 38 37 39 39 40 39 41 41 42 42 43 42 47 43 44 43 45 45 46 45 48 46 47 46 53 47 119 48 49 48 50 50 51 50 52 52 53 52 54 53 118 54 55 54 63 55 56 55 57 57 58 57 59 59 60 59 61 61 62 61 63 63 118 64 65 64 116 64 117 64 118 66 67 66 117 66 118 66 119 68 69 68 72 68 73 68 74 69 70 69 71 70 119 71 83 75 76 75 79 75 80 75 81 76 77 76 78 77 117 78 119 82 83 82 84 82 118 85 86 85 87 85 117 87 90 88 89 88 92 88 93 88 94 89 90 89 91 91 116 95 96 95 99 95 100 95 101 96 97 96 98 97 116 102 103 102 106 102 107 102 108 103 104 103 105 104 116 105 118 109 110 109 113 109 114 109 115 110 111 110 112 111 119</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.299891681</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-11279.208836054078</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">0.018647100 -0.011257756 0.007389344 -0.004938890 0.007868466 0.002929575 0.021599800 -0.009247869 0.012351931</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.014688602</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.037335458</scalar>
</module>
<module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
<scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
<scalar dataType="xsd:double" dictRef="cc:totalmass">1529.53</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-11279.20883605</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.73076747</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.08664593</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-11278.38859011</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.08947847</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.73076747</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.82024594</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-11278.38859011</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-11278.38764590</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00207458</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.15871679</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01984800</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02273418</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.20337355</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-11278.38764590</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.20337355</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-11278.59101946</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.61781660</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
