Al:1 1.010401910E+00, 1.207697430E-02, -2.620835560E-05, 2.642824130E-08, -9.019165130E-12, -6.544541960E+02, -5.004712540E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Al:1 3.818625510E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.496518080E+01, -1.752297040E+01 3.818625510E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.496518080E+01, -1.752297040E+01 Al:1 Br:3 5.844795600E+00, 2.092633400E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.417051000E+04, -1.787690100E+01 5.844795600E+00, 2.092633400E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.417051000E+04, -1.787690100E+01 Al:1 Br:3 1.502975000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.478372900E+04, -6.079910100E+01 1.502975000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.478372900E+04, -6.079910100E+01 Al:1 Cl:3 7.809337500E+00, 1.057098500E-02, -3.285924800E-09, 0.000000000E+00, 0.000000000E+00, -8.766678300E+04, -3.450172200E+01 7.809337500E+00, 1.057098500E-02, -3.285924800E-09, 0.000000000E+00, 0.000000000E+00, -8.766678300E+04, -3.450172200E+01 Al:1 Cl:3 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.566207900E+04, -6.521841900E+01 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.566207900E+04, -6.521841900E+01 Al:1 F:3 -3.083527200E+00, 7.035031700E-02, -1.224940500E-04, 7.624136200E-08, 1.584368700E-12, -1.829403200E+05, 9.357068300E+00 -3.083527200E+00, 7.035031700E-02, -1.224940500E-04, 7.624136200E-08, 1.584368700E-12, -1.829403200E+05, 9.357068300E+00 Al:1 F:3 9.503450500E+00, 5.130250900E-03, -3.711676400E-06, 1.205235700E-09, 0.000000000E+00, -1.846955500E+05, -4.773614700E+01 1.041947000E+01, 2.337650100E-03, -8.808307700E-07, 2.855788300E-10, -3.460726300E-14, -1.849220500E+05, -5.237140200E+01 Al:1 F:3 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.799868600E+05, -8.004910300E+01 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.799868600E+05, -8.004910300E+01 I:3 Al:1 8.524160000E+00, 1.125779900E-02, 1.644300500E-07, 0.000000000E+00, 0.000000000E+00, -3.947666600E+04, -2.834459500E+01 8.524160000E+00, 1.125779900E-02, 1.644300500E-07, 0.000000000E+00, 0.000000000E+00, -3.947666600E+04, -2.834459500E+01 I:3 Al:1 1.459345600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.916333200E+04, -5.624832200E+01 1.459345600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.916333200E+04, -5.624832200E+01 Al:1 N:1 -1.545003100E+00, 2.763224900E-02, -4.353946400E-05, 3.309266600E-08, -9.801052400E-12, -3.868861400E+04, 4.649282200E+00 4.084121200E+00, 3.188149600E-03, -1.902976500E-06, 5.252341100E-10, -5.513306600E-14, -3.978184300E+04, -2.219014500E+01 Al:2 O:3 -4.913830900E+00, 7.939844300E-02, -1.323791800E-04, 1.044675000E-07, -3.156633000E-11, -2.026262200E+05, 1.547807300E+01 1.183366600E+01, 3.770887800E-03, -1.786319100E-07, -5.600880700E-10, 1.407682500E-13, -2.057113100E+05, -6.359983500E+01 Al:2 O:3 2.314824100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.114052000E+05, -1.386020500E+02 2.314824100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.114052000E+05, -1.386020500E+02 Si:1 Al:2 O:5 -9.286634200E+00, 1.347672000E-01, -2.323700000E-04, 1.876091900E-07, -5.738148300E-11, -3.132766400E+05, 3.271585900E+01 1.735174200E+01, 8.743813500E-03, -3.708471800E-06, 1.068828300E-09, -1.176395000E-13, -3.179415100E+05, -9.173874400E+01 Si:2 Al:6 O:13 -1.103467100E+01, 2.667564300E-01, -4.152476300E-04, 3.137697200E-07, -9.249759700E-11, -8.256587000E+05, 3.225479100E+01 4.523836400E+01, 2.766142400E-02, -1.467551200E-05, 3.888584800E-09, -3.666048200E-13, -8.368641700E+05, -2.373956500E+02 B:1 -1.159316930E+00, 1.137771450E-02, -1.069859880E-05, 2.761064430E-09, 7.317469960E-13, -7.133392100E+01, 4.364398950E+00 1.834940940E+00, 1.791987020E-03, -7.978794980E-07, 2.027645120E-10, -1.920283450E-14, -7.832028990E+02, -1.064332980E+01 B:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 3.818625510E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 3.360992750E+03, -2.073264730E+01 B:1 N:1 -6.928277000E-01, 1.179844010E-02, -3.393398350E-06, -7.141369930E-09, 4.771621370E-12, -3.045390020E+04, 2.413611660E+00 2.687399300E+00, 4.246743110E-03, -1.928177050E-06, 3.601707480E-10, -2.367060550E-14, -3.146301260E+04, -1.541877350E+01 B:2 O:3 3.143327400E+01, -2.157803900E-01, 6.405798600E-04, -7.057242000E-07, 2.650915000E-10, -1.549013900E+05, -1.280388000E+02 1.560011400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.568445500E+05, -8.312644400E+01 H:3 B:3 O:3 8.159513730E+00, -7.066833500E-03, 9.249246940E-05, -1.028339050E-07, 3.501505710E-11, -1.545696300E+05, -2.752540350E+01 -1.284705170E+01, 9.195813220E-02, -8.106094360E-05, 3.273228400E-08, -5.016119480E-12, -1.511097220E+05, 7.015361500E+01 Ba:1 2.773344430E+00, 2.037522360E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.174338100E+02, -8.909706260E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Ba:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.810866790E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.920623810E+02, -2.000275710E+01 Ba:1 Br:2 8.498223200E+00, 2.513922400E-03, 2.439065800E-07, -2.969544000E-10, 1.287498900E-13, -9.378224100E+04, -3.131273200E+01 8.213592400E+00, 3.114371500E-03, -2.401162900E-07, 0.000000000E+00, 0.000000000E+00, -9.368498200E+04, -2.977180800E+01 Ba:1 Br:2 1.261093100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.293641800E+04, -5.391667300E+01 1.261093100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.293641800E+04, -5.391667300E+01 Ba:1 Cl:2 7.720247200E+00, 6.922417800E-03, -1.096092700E-05, 9.699162100E-09, -2.619844300E-12, -1.057920200E+05, -3.076830500E+01 1.109640400E+01, -1.113500200E-03, -8.180193700E-07, -2.365137600E-10, 1.832684000E-12, -1.069377700E+05, -4.892674600E+01 Ba:1 Cl:2 1.489559200E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.099413500E+05, -7.527270200E+01 1.489559200E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.099413500E+05, -7.527270200E+01 Ba:1 Cl:2 1.308396700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.057805900E+05, -6.081864700E+01 1.308396700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.057805900E+05, -6.081864700E+01 Ba:1 F:2 4.320329000E+00, 2.762614700E-02, -5.943034800E-05, 6.063014700E-08, -2.211079300E-11, -1.474524600E+05, -1.912191600E+01 -2.843928800E+00, -2.199721300E-02, 4.420106100E-05, 5.582469000E-09, -1.390691200E-11, -1.378991900E+05, 4.447293200E+01 Ba:1 F:2 1.294809400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.503317500E+05, -6.538366300E+01 1.294809400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.503317500E+05, -6.538366300E+01 Ba:1 F:2 1.200655200E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.459771500E+05, -5.670128200E+01 1.200655200E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.459771500E+05, -5.670128200E+01 Ba:1 O:1 3.920006700E+00, 8.911564800E-03, -1.253128200E-05, 9.186870300E-09, -2.612906900E-12, -6.739436900E+04, -1.584246800E+01 5.597056600E+00, 1.724286400E-03, -6.024951300E-07, 1.740001700E-10, -1.859479100E-14, -6.771968700E+04, -2.384852100E+01 Ba:1 O:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.322373700E+04, -3.681860100E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.322373700E+04, -3.681860100E+01 H:2 Ba:1 O:2 -1.542916800E-01, 7.510873800E-02, -1.491507200E-04, 1.346251400E-07, -4.271540900E-11, -1.160355200E+05, -3.107507800E+00 -1.542916800E-01, 7.510873800E-02, -1.491507200E-04, 1.346251400E-07, -4.271540900E-11, -1.160355200E+05, -3.107507800E+00 H:2 Ba:1 O:2 1.695883300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.179749800E+05, -8.335161100E+01 1.695883300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.179749800E+05, -8.335161100E+01 S:1 Ba:1 5.365867600E+00, 1.241828400E-03, 3.980459000E-06, -6.621542800E-09, 2.967889800E-12, -5.743627000E+04, -2.163810200E+01 5.909663100E+00, 1.159356100E-03, -1.927981000E-07, 6.660900700E-11, -8.328041100E-15, -5.762453800E+04, -2.471073700E+01 Be:1 -1.347749020E+00, 1.923408340E-02, -3.541634230E-05, 3.088951430E-08, -1.008147440E-11, -1.964460050E+02, 4.408358220E+00 8.060364680E-01, 5.373259460E-03, -4.862417570E-06, 2.398340170E-09, -4.371865520E-13, -4.105251290E+02, -4.799617160E+00 Be:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 3.608150090E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.522291920E+02, -2.002910240E+01 Be:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 3.545608820E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.074755800E+02, -1.895341260E+01 Be:1 Al:2 O:4 -8.054738000E+00, 1.135724000E-01, -1.878272800E-04, 1.480685700E-07, -4.480727800E-11, -2.779804400E+05, 2.713571900E+01 2.026555900E+01, -1.046664900E-02, 2.304395400E-05, -1.549368300E-08, 3.602494000E-12, -2.833630100E+05, -1.074722200E+02 Be:1 Al:2 O:4 2.963629100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.805698200E+05, -1.711695400E+02 2.963629100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.805698200E+05, -1.711695400E+02 Be:1 Br:2 5.855105800E+00, 7.299176400E-03, 1.267804500E-06, -9.178109700E-09, 4.830677000E-12, -4.484048300E+04, -2.344488600E+01 -2.271832900E+00, 3.718508400E-02, -4.332163900E-05, 2.305800600E-08, -4.574964100E-12, -4.297125100E+04, 1.670886900E+01 Be:1 Cl:2 3.006574500E+00, 1.953955900E-02, -4.891360500E-06, -2.960415800E-08, 2.353486100E-11, -6.072210000E+04, -1.257977200E+01 3.006574500E+00, 1.953955900E-02, -4.891360500E-06, -2.960415800E-08, 2.353486100E-11, -6.072210000E+04, -1.257977200E+01 Be:1 Cl:2 1.460371900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.449841700E+04, -7.644878400E+01 1.460371900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.449841700E+04, -7.644878400E+01 Be:1 F:2 2.059377000E+01, -6.639693000E-02, -1.203239800E-04, 8.980055500E-07, -9.666926400E-10, -1.269370800E+05, -9.178511300E+01 2.059377000E+01, -6.639693000E-02, -1.203239800E-04, 8.980055500E-07, -9.666926400E-10, -1.269370800E+05, -9.178511300E+01 Be:1 F:2 5.696557600E+00, 4.025835800E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.252888400E+05, -2.709138900E+01 5.696557600E+00, 4.025835800E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.252888400E+05, -2.709138900E+01 Be:1 F:2 7.742336100E+00, -6.968006500E-04, 2.674340600E-06, 3.126254200E-09, -2.545627900E-12, -1.254653000E+05, -3.744030400E+01 6.048963900E+00, 4.332849800E-03, 1.875440300E-07, -3.601948200E-10, 9.133882200E-14, -1.251136100E+05, -2.902624800E+01 I:2 Be:1 2.677229500E+00, 2.692309200E-02, -2.889520400E-05, 4.007660400E-09, 6.405170200E-12, -2.444696800E+04, -7.553091900E+00 2.677229500E+00, 2.692309200E-02, -2.889520400E-05, 4.007660400E-09, 6.405170200E-12, -2.444696800E+04, -7.553091900E+00 I:2 Be:1 1.358719600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.599331200E+04, -6.331357300E+01 1.358719600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.599331200E+04, -6.331357300E+01 Be:1 O:1 -3.069952250E+00, 3.220994140E-02, -4.851414360E-05, 3.512631330E-08, -9.826008580E-12, -7.332023400E+04, 1.140949790E+01 3.223754880E+00, 4.892762440E-03, -3.058325910E-06, 9.914014330E-10, -1.234425710E-13, -7.451407610E+04, -1.852395820E+01 Be:1 O:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.239334710E+01, -1.032230750E-02, 6.527335910E-06, -1.730938890E-09, 1.709864940E-13, -7.817596100E+04, -7.054176310E+01 Be:1 O:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 9.561231640E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.420164130E+04, -5.806354420E+01 Be:1 O:2 H:2 -7.016832500E+00, 8.300565400E-02, -1.415202900E-04, 1.142166500E-07, -3.510553500E-11, -1.095071100E+05, 2.661606100E+01 -7.016832500E+00, 8.300565400E-02, -1.415202900E-04, 1.142166500E-07, -3.510553500E-11, -1.095071100E+05, 2.661606100E+01 Be:1 S:1 -2.873000500E+00, 3.807870400E-02, -6.250670500E-05, 4.890427800E-08, -1.463858100E-11, -2.855518200E+04, 1.184292200E+01 3.478703600E+00, 6.510623300E-03, -4.131404500E-06, 1.244993000E-09, -1.382194700E-13, -2.956653000E+04, -1.739132600E+01 Be:2 C:1 4.437417000E+00, 2.569453800E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.550732400E+04, -2.408612100E+01 4.437417000E+00, 2.569453800E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.550732400E+04, -2.408612100E+01 Be:2 C:1 1.107089700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.496964100E+04, -6.577511600E+01 1.107089700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.496964100E+04, -6.577511600E+01 Br:2 9.125459940E+00, -8.261608810E-02, 6.998615170E-04, -2.408430640E-06, 3.211060160E-09, -3.304088200E+03, -3.017279960E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Br:2 1.042529370E+01, 1.111812270E-01, -1.068569880E-03, 3.259765720E-06, -3.274903980E-09, -3.506204030E+03, -4.907570830E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 C:1 -3.108720720E-01, 4.403536860E-03, 1.903941180E-06, -6.385469660E-09, 2.989642480E-12, -1.086507940E+02, 1.113829530E+00 1.455718290E+00, 1.717022160E-03, -6.975627860E-07, 1.352770320E-10, -9.675906520E-15, -6.951388140E+02, -8.525830330E+00 H:6 C:6 6.366902290E+01, -6.005343980E-01, 2.667928100E-03, -5.063088280E-06, 3.639555620E-09, -1.670854720E+03, -2.438917970E+02 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 H:8 C:7 2.936760220E+01, -1.947226860E-01, 9.747730960E-04, -1.914726890E-06, 1.480970190E-09, -4.163184420E+03, -1.120199660E+02 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 H:18 C:8 7.141339300E+01, -5.020795000E-01, 1.834199000E-03, -2.045016500E-06, 0.000000000E+00, -4.124372500E+04, -2.772224000E+02 7.141339300E+01, -5.020795000E-01, 1.834199000E-03, -2.045016500E-06, 0.000000000E+00, -4.124372500E+04, -2.772224000E+02 H:23 C:12 1.904961300E+01, -1.691853200E-02, 6.302203500E-04, -1.333657700E-06, 9.433563800E-10, -4.480396400E+04, -6.769020000E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Ca:1 3.033256490E+00, -1.418000640E-03, 7.244875740E-06, -6.687905940E-09, 2.499038890E-12, -8.933105080E+02, -1.201142880E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Ca:1 5.701117680E+00, -5.810564900E-03, 4.022125180E-06, 0.000000000E+00, 0.000000000E+00, -1.516763610E+03, -2.607581340E+01 5.701117680E+00, -5.810564900E-03, 4.022125180E-06, 0.000000000E+00, 0.000000000E+00, -1.516763610E+03, -2.607581340E+01 Ca:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.570323450E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.822433080E+02, -2.119886430E+01 Ca:1 Br:2 5.269339400E+00, 2.369780500E-02, -4.979990900E-05, 4.670722400E-08, -1.521609700E-11, -8.444736700E+04, -1.965944500E+01 6.629970700E+00, 4.028391000E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.393967400E+04, -2.252384300E+01 Ca:1 Br:2 1.358719600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.542873800E+04, -6.315165900E+01 1.358719600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.542873800E+04, -6.315165900E+01 Ca:1 C:1 O:3 -1.769689530E+00, 6.188846850E-02, -8.823801390E-05, 4.619090150E-08, -2.987297400E-12, -1.466918120E+05, 6.324125320E+00 1.443881620E+01, -1.397778070E-03, 2.043331030E-06, 0.000000000E+00, 0.000000000E+00, -1.504007100E+05, -7.284454890E+01 Ca:1 Cl:2 6.355467500E+00, 1.378431000E-02, -2.442140300E-05, 1.955128000E-08, -4.953416900E-12, -9.804178300E+04, -2.681414600E+01 8.733240800E+00, 2.395514100E-04, 9.446737700E-07, 4.585186300E-10, -5.974952900E-14, -9.830808000E+04, -3.723666700E+01 Ca:1 Cl:2 1.233214100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.802395200E+04, -5.804746800E+01 1.233214100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.802395200E+04, -5.804746800E+01 Ca:1 F:2 -3.915371760E-01, 5.746647420E-02, -1.308342590E-04, 1.327382840E-07, -4.816416340E-11, -1.489636140E+05, -1.917968730E+00 1.034399080E+00, 2.184024890E-02, -2.047961130E-05, 1.033819960E-08, -1.918437680E-12, -1.480104450E+05, -2.080489250E+00 Ca:1 F:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.428661050E+01, -1.102494370E-03, 1.417754010E-06, -2.812320820E-10, 0.000000000E+00, -1.554533200E+05, -7.918663600E+01 Ca:1 F:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.201681400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.479082920E+05, -6.049279840E+01 Ca:1 O:1 1.693768800E+00, 1.814966300E-02, -2.837260900E-05, 2.051353900E-08, -5.517576800E-12, -7.748276900E+04, -9.371008100E+00 5.655751700E+00, 1.016543900E-03, -2.557689900E-07, 5.451439500E-11, -4.257995000E-15, -7.823838100E+04, -2.822337200E+01 Ca:1 O:1 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.117929200E+04, -3.808394800E+01 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.117929200E+04, -3.808394800E+01 H:2 Ca:1 O:2 -7.402276700E-01, 6.756646800E-02, -1.319128100E-04, 1.198906800E-07, -4.061304500E-11, -1.204354300E+05, -1.009707500E+00 -7.402276700E-01, 6.756646800E-02, -1.319128100E-04, 1.198906800E-07, -4.061304500E-11, -1.204354300E+05, -1.009707500E+00 Ca:1 S:1 4.647555800E+00, 4.931551600E-03, -5.530890300E-06, 3.066395900E-09, -6.078561000E-13, -5.847704700E+04, -2.092271000E+01 5.653051900E+00, 1.362587400E-03, -7.278117600E-07, 2.498976300E-10, -3.096812600E-14, -5.871034100E+04, -2.590639500E+01 Ca:1 S:1 O:4 8.444190500E+00, 1.187621500E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.755324200E+05, -3.882013400E+01 8.444190500E+00, 1.187621500E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.755324200E+05, -3.882013400E+01 Cr:1 7.848260240E+00, -1.162760200E-01, 8.123692510E-04, -2.308070860E-06, 2.353281420E-09, -8.980139460E+02, -2.757331390E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Cr:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.730284770E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 5.753592210E+02, -2.453183090E+01 Cr:1 N:1 9.715290400E+00, -2.377537200E-02, 5.256101500E-05, -4.839074700E-08, 1.627075700E-11, -1.632342200E+04, -4.573005000E+01 5.694453900E+00, 5.301169000E-04, 2.270582900E-07, -8.148325400E-11, 1.080379600E-14, -1.583600200E+04, -2.813170400E+01 Cr:2 N:1 2.030338800E+00, 3.400644100E-02, -6.152494600E-05, 5.314254800E-08, -1.676952100E-11, -1.676831300E+04, -1.160069800E+01 8.098418500E+00, 1.853361100E-03, 1.422730600E-06, -5.589639000E-10, 6.930711000E-14, -1.768480100E+04, -3.914747200E+01 Cr:2 O:3 2.933277300E+01, -1.020738500E-01, 2.360110300E-04, -2.257801900E-07, 7.779928900E-11, -1.424040600E+05, -1.357428100E+02 1.401223500E+01, 1.382397800E-03, -2.377922600E-07, 1.699508500E-10, -3.770585700E-14, -1.409821700E+05, -7.110156900E+01 Cr:2 O:3 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.336949800E+05, -9.996147000E+01 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.336949800E+05, -9.996147000E+01 Cs:1 3.311571940E+00, -9.679747930E-03, 1.199265760E-04, -5.206080840E-07, 8.334159270E-10, -9.808444350E+02, -8.108668710E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Cs:1 3.203581300E+00, 6.535602060E-03, -1.886093020E-05, 1.882624900E-08, -6.103717820E-12, -8.613418550E+02, -8.431003880E+00 5.115129550E+00, -3.839702910E-03, 2.015552570E-06, 3.642025990E-10, -5.439745010E-14, -1.138417670E+03, -1.705676240E+01 Cs:1 Cl:1 5.545340000E+00, 2.380583400E-03, 8.357033000E-07, -9.957164000E-10, 3.805480300E-13, -5.502653500E+04, -2.016426000E+01 5.545340000E+00, 2.380583400E-03, 8.357033000E-07, -9.957164000E-10, 3.805480300E-13, -5.502653500E+04, -2.016426000E+01 Cs:1 Cl:1 8.161073700E+00, -1.762356800E-03, -2.250851600E-07, 3.930731700E-09, -2.345234100E-12, -5.548043100E+04, -3.394139600E+01 8.161073700E+00, -1.762356800E-03, -2.250851600E-07, 3.930731700E-09, -2.345234100E-12, -5.548043100E+04, -3.394139600E+01 Cs:1 Cl:1 9.309745200E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.503116100E+04, -4.081013300E+01 9.309745200E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.503116100E+04, -4.081013300E+01 Cs:1 F:1 5.648999300E+00, 1.871139800E-03, 6.624238200E-07, -6.308487100E-10, 1.869233900E-13, -6.848510200E+04, -2.214995900E+01 5.648999300E+00, 1.871139800E-03, 6.624238200E-07, -6.308487100E-10, 1.869233900E-13, -6.848510200E+04, -2.214995900E+01 Cs:1 F:1 8.907161700E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.806681700E+04, -3.991277400E+01 8.907161700E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.806681700E+04, -3.991277400E+01 Cs:1 H:1 O:1 5.889460510E+00, 6.131899820E-03, 8.607639520E-06, -1.206146890E-08, 0.000000000E+00, -5.220103410E+04, -2.378401270E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Cs:1 H:1 O:1 4.921046240E+00, 1.006551160E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.186606810E+04, -1.874381130E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Cs:1 H:1 O:1 1.006445440E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.244886500E+04, -4.419314780E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Cs:1 H:1 O:1 9.812843000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.175247220E+04, -4.165596050E+01 9.812843000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.175247220E+04, -4.165596050E+01 Cs:2 S:1 O:4 -2.978930700E+00, 1.265088400E-01, -2.955320600E-04, 3.320730800E-07, -1.310499100E-10, -1.762335200E+05, 1.518574700E+01 -2.978930700E+00, 1.265088400E-01, -2.955320600E-04, 3.320730800E-07, -1.310499100E-10, -1.762335200E+05, 1.518574700E+01 Cs:2 S:1 O:4 4.734983600E+00, 1.861960000E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.715413900E+05, 1.373704600E-01 -2.723272200E-02, 3.135403600E-02, -1.130053100E-05, 3.328310800E-09, 0.000000000E+00, -1.702116300E+05, 2.483998800E+01 Cs:2 S:1 O:4 2.485919800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.777619800E+05, -1.166574400E+02 2.485919800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.777619800E+05, -1.166574400E+02 Cu:1 1.766720740E+00, 7.346994320E-03, -1.547129600E-05, 1.505395910E-08, -5.248613350E-12, -7.438820870E+02, -7.704540440E+00 3.420089100E+00, -1.612013940E-03, 3.051459170E-06, -2.111627880E-09, 6.998583970E-13, -9.902956360E+02, -1.519322940E+01 Cu:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 3.944910760E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.106346690E+02, -1.835856760E+01 Cu:1 F:1 4.442128800E+00, 7.966907600E-03, -7.280731100E-06, 2.763777300E-09, -2.731884200E-13, -3.533616800E+04, -1.958517000E+01 5.321550600E+00, 4.854983200E-03, -3.544004800E-06, 1.110902300E-09, -1.245371600E-13, -3.552171500E+04, -2.390264300E+01 Cu:1 F:2 4.387367600E+00, 1.439710900E-02, -8.621349700E-06, -1.983044600E-09, 2.689674000E-12, -6.668558500E+04, -1.958056100E+01 2.355767600E+00, 1.491350800E-02, -6.399519300E-06, 0.000000000E+00, 0.000000000E+00, -6.561062200E+04, -7.162675700E+00 Cu:1 F:2 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.348799800E+04, -5.673037000E+01 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.348799800E+04, -5.673037000E+01 O:1 Cu:1 8.840386600E-01, 2.415885200E-02, -4.389414200E-05, 3.758618100E-08, -1.208827500E-11, -1.978838200E+04, -5.472388000E+00 5.025812400E+00, 2.542407700E-03, -1.376829400E-06, 5.349283100E-10, -7.966428100E-14, -2.043328100E+04, -2.437669500E+01 H:2 O:2 Cu:1 1.045118500E+01, 1.345820500E-03, 8.660233900E-06, -6.809234900E-09, 7.443585900E-13, -5.740686500E+04, -4.723880300E+01 8.673078700E+00, 1.038576200E-02, -4.699484100E-06, -5.029251300E-10, 5.359316000E-13, -5.723038200E+04, -3.936616100E+01 S:1 O:4 Cu:1 3.301916600E+00, 3.701232100E-02, -2.899080400E-05, 4.531404500E-09, 2.638844500E-12, -9.499362100E+04, -1.546587800E+01 1.131453600E+01, 1.405035200E-02, -1.006356800E-05, 3.720422100E-09, -5.280591400E-13, -9.699820800E+04, -5.625469000E+01 O:1 Cu:2 3.383246600E+00, 2.295417600E-02, -3.954230400E-05, 3.402040100E-08, -1.104380900E-11, -2.227315700E+04, -1.353071300E+01 1.475564100E+01, -1.587665700E-02, 1.497119300E-05, -4.484026400E-09, 4.055600500E-13, -2.506506800E+04, -7.054187700E+01 O:1 Cu:2 1.201712000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.925238700E+04, -5.688686600E+01 1.201712000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.925238700E+04, -5.688686600E+01 S:1 O:5 Cu:2 2.525717800E+00, 7.220595800E-02, -9.785566500E-05, 6.543249900E-08, -1.674445300E-11, -1.147864600E+05, -1.319611200E+01 1.601163400E+01, 1.942466800E-02, -1.844825100E-05, 1.118720400E-08, -2.611198300E-12, -1.176162000E+05, -7.872748900E+01 Fe:1 2.413374760E+00, -1.577807440E-03, 2.147013390E-05, -3.801714380E-08, 2.204269840E-11, -7.743809980E+02, -1.065602960E+01 4.690801730E+03, -9.906599910E+00, 2.694274460E-03, 5.544453210E-06, -3.016598230E-09, -1.415475860E+06, -2.492943870E+04 Fe:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 6.101099900E+01, -1.609450610E-01, 1.683694930E-04, -7.745637020E-08, 1.330912900E-11, -1.653354540E+04, -3.137106680E+02 Fe:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 -4.359046980E+02, 7.684894480E-01, -4.468988920E-04, 8.670709130E-08, 0.000000000E+00, 1.879255340E+05, 2.450576190E+03 Fe:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 5.535383320E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.274289410E+03, -2.947722710E+01 C:5 Fe:1 O:5 2.811845000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.005248300E+05, -1.196654100E+02 2.811845000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.005248300E+05, -1.196654100E+02 Fe:1 Cl:2 7.112227100E+00, 1.108695300E-02, -1.707274200E-05, 1.351581700E-08, -4.136503600E-12, -4.360098500E+04, -2.899405500E+01 7.112227100E+00, 1.108695300E-02, -1.707274200E-05, 1.351581700E-08, -4.136503600E-12, -4.360098500E+04, -2.899405500E+01 Fe:1 Cl:2 1.228886300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.110982100E+04, -5.319305700E+01 1.228886300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.110982100E+04, -5.319305700E+01 Fe:1 Cl:3 -7.395568550E+00, 2.026084340E-01, -8.445059230E-04, 1.592866020E-06, -1.079893210E-09, -5.001446640E+04, 2.444509350E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Fe:1 Cl:3 1.610312700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.841352780E+04, -6.757589900E+01 1.610312700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.841352780E+04, -6.757589900E+01 Fe:1 O:1 5.319547500E+00, 2.209659100E-03, 1.072177500E-06, -2.792972900E-09, 1.332073300E-12, -3.440716500E+04, -2.368603400E+01 5.831648900E+00, 1.427515600E-03, -9.320814300E-08, -6.599776300E-12, -2.251214300E-14, -3.456690200E+04, -2.644699000E+01 Fe:1 O:1 8.202248200E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.384861500E+04, -4.007912900E+01 8.202248200E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.384861500E+04, -4.007912900E+01 H:2 Fe:1 O:2 1.009121800E+01, 4.452314100E-03, 4.066685500E-06, -4.009452500E-09, 2.394716400E-13, -7.227768800E+04, -4.840003400E+01 7.403180800E+00, 1.198174200E-02, -1.495761100E-06, -5.052635900E-09, 2.003711100E-12, -7.159226600E+04, -3.467326700E+01 H:3 Fe:1 O:3 4.411683600E+00, 3.268246200E-02, -2.239381500E-05, 2.864679200E-09, 2.262232100E-12, -1.027183400E+05, -2.133101400E+01 8.022392600E+00, 1.642013500E-02, -1.236937800E-07, -6.819283800E-09, 2.327690700E-12, -1.032133600E+05, -3.793402000E+01 S:1 Fe:1 1.897762700E+01, -1.095428200E-01, 2.218601600E-04, 0.000000000E+00, 0.000000000E+00, -1.499524200E+04, -7.812543500E+01 1.897762700E+01, -1.095428200E-01, 2.218601600E-04, 0.000000000E+00, 0.000000000E+00, -1.499524200E+04, -7.812543500E+01 S:1 Fe:1 8.702850500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.468973800E+04, -4.208210200E+01 8.702850500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.468973800E+04, -4.208210200E+01 S:1 Fe:1 9.372417600E+00, 9.416205900E-04, -1.582986400E-05, 1.838088100E-08, -5.770706700E-12, -1.458168500E+04, -4.514151600E+01 -2.683048300E+00, 3.676510400E-02, -5.218227400E-05, 3.160717000E-08, -6.412604100E-12, -1.149868400E+04, 1.623912400E+01 S:1 Fe:1 7.523280600E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.016423700E+04, -3.197093000E+01 7.523280600E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.016423700E+04, -3.197093000E+01 S:1 Fe:1 O:4 3.505768400E+00, 3.702970100E-02, -2.903353100E-05, 4.577858900E-09, 2.620208700E-12, -1.141625000E+05, -1.522324100E+01 1.160892900E+01, 1.380469700E-02, -9.812638000E-06, 3.608781100E-09, -5.097627900E-13, -1.161918600E+05, -5.647781700E+01 S:2 Fe:1 4.034566300E-01, 4.267468400E-02, -8.403062600E-05, 7.630144100E-08, -2.543231600E-11, -2.204592700E+04, -5.545639300E+00 -8.851532000E+01, 3.274893100E-01, -4.105743900E-04, 2.292814600E-07, -4.776441500E-11, -4.651247600E+02, 4.417304500E+02 Fe:2 O:3 -7.703784300E+00, 1.364747100E-01, -3.290565500E-04, 3.815047800E-07, -1.631028500E-10, -1.008007600E+05, 2.529208500E+01 4.049753000E+01, -4.613159600E-02, 3.182640600E-05, -8.922633100E-09, 8.465541700E-13, -1.131762700E+05, -2.163508800E+02 S:3 Fe:2 O:12 1.111695500E+01, 8.370677800E-02, -4.136507500E-05, -2.527922200E-08, 2.104143500E-11, -3.172978200E+05, -4.928875000E+01 3.911443800E+01, 1.179632700E-02, -3.387101400E-08, -2.297039900E-09, 6.410198600E-13, -3.247826200E+05, -1.940042900E+02 Fe:3 O:4 3.619814800E+01, -1.743797600E-01, 5.247567300E-04, -5.423821900E-07, 1.799620200E-10, -1.413873000E+05, -1.555668300E+02 2.413372000E+01, 4.159222600E-05, -2.633149200E-08, 6.603509400E-12, -5.692468000E-16, -1.412105200E+05, -1.200641200E+02 H:2 O:1 5.296779700E+00, -6.757492470E-02, 5.169421090E-04, -1.438533600E-06, 1.525647940E-09, -3.622665570E+04, -1.792204280E+01 H:2 O:1 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06, 2.781789810E-09, -4.188654990E+04, -2.882801370E+02 H:2 S:1 O:4 9.942152500E+00, 2.178636900E-02, 3.497445800E-06, -3.354885700E-09, 1.169958600E-12, -1.018597900E+05, -4.439869500E+01 Hg:1 2.431033850E+00, 4.246466580E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.178868060E+03, -7.112481140E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Hg:1 3.796852480E+00, -2.090261090E-03, 2.222671070E-06, -1.086056550E-10, -4.280872480E-13, -1.058346310E+03, -1.196269360E+01 3.036534870E+00, 3.160066660E-04, 6.439011720E-08, -2.923069910E-11, 4.868609180E-15, -8.881705020E+02, -8.172430180E+00 Hg:1 Br:2 8.282971400E+00, 1.630236400E-03, 3.422987900E-06, 7.096199200E-10, -4.335386200E-12, -2.295243800E+04, -2.734527600E+01 8.282971400E+00, 1.630236400E-03, 3.422987900E-06, 7.096199200E-10, -4.335386200E-12, -2.295243800E+04, -2.734527600E+01 Hg:1 Br:2 1.227879900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.250089800E+04, -4.685121200E+01 1.227879900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.250089800E+04, -4.685121200E+01 Hg:1 O:1 3.417086600E+00, 7.116057000E-03, -1.489699600E-06, -4.491354800E-09, 2.593792400E-12, -1.223327000E+04, -1.303718500E+01 3.417086600E+00, 7.116057000E-03, -1.489699600E-06, -4.491354800E-09, 2.593792400E-12, -1.223327000E+04, -1.303718500E+01 I:2 -1.057577130E+01, 2.269056530E-01, -1.124616450E-03, 2.416784520E-06, -1.849013770E-09, -8.997216150E+02, 3.885989640E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 I:2 9.568212680E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.204519480E+03, -3.637339270E+01 9.568212680E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.204519480E+03, -3.637339270E+01 K:1 -2.089511230E+00, 6.163201930E-02, -2.407319030E-04, 3.272558230E-07, 0.000000000E+00, -6.360980590E+02, 9.117369100E+00 K:1 4.229105630E+00, -7.068855430E-04, -2.129658480E-06, 3.362272700E-09, -1.059026020E-12, -9.451175140E+02, -1.523400540E+01 4.649549310E+00, -2.791741060E-03, 1.808363370E-06, 3.412448680E-11, -4.487821840E-15, -1.014677970E+03, -1.717673470E+01 K:1 C:1 N:1 8.179972800E+00, -1.401078200E-03, 3.423772500E-06, -3.496173800E-09, 1.305278000E-12, -1.604820100E+04, -3.094452500E+01 8.179972800E+00, -1.401078200E-03, 3.423772500E-06, -3.496173800E-09, 1.305278000E-12, -1.604820100E+04, -3.094452500E+01 K:1 C:1 N:1 9.058130500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.522671700E+04, -3.545408300E+01 9.058130500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.522671700E+04, -3.545408300E+01 K:1 Cl:1 5.393431100E+00, 2.653524200E-03, 9.607565500E-07, -5.025184300E-09, 4.072122800E-12, -5.424838900E+04, -2.159681400E+01 3.915716900E+00, -2.092727100E-03, 4.731018200E-06, 7.015253700E-09, -5.514609800E-12, -5.274706600E+04, -1.014480000E+01 K:1 Cl:1 8.851806400E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.336947800E+04, -4.001005900E+01 8.851806400E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.336947800E+04, -4.001005900E+01 K:1 F:1 4.984397200E+00, 3.594319000E-03, -1.769640100E-06, -4.810614100E-10, 1.028073000E-12, -7.001814900E+04, -2.138450400E+01 9.462778200E+00, -6.405751200E-03, 6.391326200E-08, 7.594958900E-09, -3.359810400E-12, -7.124910700E+04, -4.483180400E+01 K:1 F:1 8.655546900E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.926802500E+04, -4.117993200E+01 8.655546900E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.926802500E+04, -4.117993200E+01 H:1 K:1 F:2 -9.129849800E+00, 8.661888900E-02, 4.390441200E-05, -6.686759900E-07, 8.045416300E-10, -1.125825900E+05, 4.108280000E+01 -9.129849800E+00, 8.661888900E-02, 4.390441200E-05, -6.686759900E-07, 8.045416300E-10, -1.125825900E+05, 4.108280000E+01 H:1 K:1 F:2 1.205737800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.145712600E+05, -5.417014000E+01 1.205737800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.145712600E+05, -5.417014000E+01 H:1 K:1 F:2 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.140430900E+05, -5.587991500E+01 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.140430900E+05, -5.587991500E+01 H:1 K:1 O:1 6.440097700E+00, 1.131016800E-03, 1.507327200E-05, -1.490611900E-08, 1.055632500E-11, -5.316189800E+04, -2.809885300E+01 H:1 K:1 O:1 9.460714000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.329164800E+04, -4.336932600E+01 H:1 K:1 O:1 9.995646900E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.262073100E+04, -4.533439200E+01 K:1 O:2 3.877548700E+00, 3.015703100E-02, -5.118225100E-05, 4.163387200E-08, -1.307295600E-11, -3.634072700E+04, -1.441903200E+01 -1.049454500E+01, 6.885898800E-02, -8.140230700E-05, 4.294769200E-08, -8.496583200E-12, -3.248998900E+04, 5.968591300E+01 K:2 C:1 O:3 8.439863200E+00, 1.883625600E-02, -4.682748300E-07, -1.051961000E-08, 6.431841200E-12, -1.416674400E+05, -3.489442400E+01 2.282434100E+01, -1.358099300E-02, 8.740989000E-06, 1.149442500E-08, -6.758814900E-12, -1.457784400E+05, -1.104866500E+02 K:2 C:1 O:3 2.516146900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.474013800E+05, -1.311073000E+02 2.516146900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.474013800E+05, -1.311073000E+02 K:2 O:1 4.430398720E-01, 6.206377050E-02, -1.362310730E-04, 1.363769720E-07, -4.901638600E-11, -4.561258620E+04, -4.759034700E+00 7.187026400E+00, 9.114923650E-03, -4.180668800E-06, 1.798982670E-09, -2.839412510E-13, -4.600094260E+04, -3.174498020E+01 K:2 O:2 8.826742080E+00, 1.326212640E-02, -1.114395780E-05, 1.095885630E-08, -4.241016050E-12, -6.277352540E+04, -4.025143210E+01 1.048162990E+01, 6.908618070E-03, 4.865670380E-07, -2.549027230E-10, 4.083861860E-14, -6.318143180E+04, -4.847729020E+01 K:2 S:1 3.136443100E+01, -1.881066300E-01, 5.600572700E-04, -6.970355500E-07, 3.124909400E-10, -4.999740600E+04, -1.281045500E+02 -7.484933700E+01, 9.361979600E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.721793900E+03, 4.496739300E+02 K:2 S:1 1.564281600E+02, -1.266444400E-01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.311441900E+05, -9.279427500E+02 1.564281600E+02, -1.266444400E-01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.311441900E+05, -9.279427500E+02 K:2 S:1 1.711986700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.452495300E+04, -9.166651100E+01 1.711986700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.452495300E+04, -9.166651100E+01 K:2 S:1 1.214292700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.652034900E+04, -5.471604300E+01 1.214292700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.652034900E+04, -5.471604300E+01 K:2 S:1 O:4 1.702652600E+00, 8.470971400E-02, -1.763257300E-04, 1.928280300E-07, -7.647089000E-11, -1.759808700E+05, -7.563195100E+00 1.702652600E+00, 8.470971400E-02, -1.763257300E-04, 1.928280300E-07, -7.647089000E-11, -1.759808700E+05, -7.563195100E+00 K:2 S:1 O:4 1.380717700E+01, 9.673059000E-03, 4.565855100E-08, 0.000000000E+00, 0.000000000E+00, -1.758532600E+05, -5.844129600E+01 -2.901986600E+02, 1.056963100E+00, -1.347529900E-03, 7.676657600E-07, -1.633744000E-10, -1.055421400E+05, 1.453009400E+03 K:2 S:1 O:4 2.423049900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.769551900E+05, -1.174022200E+02 2.423049900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.769551900E+05, -1.174022200E+02 Li:1 6.109099420E-01, 1.410412170E-02, -1.749581700E-05, -3.337410230E-08, 7.766296650E-11, -6.251212080E+02, -3.264499470E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Li:1 4.622666380E+00, -4.061642050E-03, 5.916661700E-06, -4.249600850E-09, 1.235174730E-12, -9.588112670E+02, -2.127785010E+01 3.893142230E+00, -8.427876960E-04, 4.455463280E-07, -3.653374540E-11, 3.892792200E-15, -8.220195560E+02, -1.781830770E+01 Al:1 O:2 Li:1 -5.284115600E+00, 7.845258700E-02, -1.454157800E-04, 1.246295800E-07, -4.011370500E-11, -1.438183100E+05, 1.857673300E+01 8.544089400E+00, 6.488679100E-03, -4.086396900E-06, 1.547146600E-09, -2.249503800E-13, -1.459815000E+05, -4.459061800E+01 Al:1 O:2 Li:1 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.416583900E+05, -8.099376700E+01 1.509667900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.416583900E+05, -8.099376700E+01 Cl:1 Li:1 4.109524500E+00, 8.198100300E-03, -1.154187400E-05, 1.058538600E-08, -3.645702200E-12, -5.060826600E+04, -1.829889400E+01 4.109524500E+00, 8.198100300E-03, -1.154187400E-05, 1.058538600E-08, -3.645702200E-12, -5.060826600E+04, -1.829889400E+01 Cl:1 Li:1 1.038302800E+01, -4.717969900E-03, -1.613831700E-06, 8.080717400E-09, -4.445949300E-12, -5.053912000E+04, -4.992196000E+01 8.214947700E+00, 5.639136100E-04, -1.735033100E-06, 7.659500800E-10, -1.237847700E-13, -5.000732200E+04, -3.880896100E+01 F:1 Li:1 1.769432500E+00, 1.750522400E-02, -2.803875100E-05, 2.289338500E-08, -6.963365800E-12, -7.529927800E+04, -9.947805700E+00 5.540573800E+00, -1.342108000E-04, 1.782560600E-06, 8.899644400E-10, -9.129665400E-13, -7.590036500E+04, -2.744727600E+01 F:1 Li:1 7.719540100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.430434700E+04, -3.881548700E+01 7.719540100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.430434700E+04, -3.881548700E+01 H:1 Li:1 3.861181200E-01, 1.212795700E-02, -8.690033600E-06, 5.631155500E-09, -1.269348300E-12, -1.148699100E+04, -3.065457500E+00 3.861181200E-01, 1.212795700E-02, -8.690033600E-06, 5.631155500E-09, -1.269348300E-12, -1.148699100E+04, -3.065457500E+00 H:1 Li:1 7.498119100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.158182600E+04, -4.004727800E+01 7.498119100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.158182600E+04, -4.004727800E+01 H:1 O:1 Li:1 6.322779700E-01, 2.534053800E-02, -2.789795000E-05, 8.692589300E-09, 4.149989400E-12, -5.941268000E+04, -4.838269700E+00 6.322779700E-01, 2.534053800E-02, -2.789795000E-05, 8.692589300E-09, 4.149989400E-12, -5.941268000E+04, -4.838269700E+00 H:1 O:1 Li:1 1.047421800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.018567100E+04, -5.389714000E+01 1.047421800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.018567100E+04, -5.389714000E+01 O:1 Li:2 -3.172723900E-01, 3.614935600E-02, -5.545592100E-05, 4.179643700E-08, -1.180404800E-11, -7.310619600E+04, -2.288833000E+00 4.277477600E+00, 7.852167200E-03, -5.222509000E-07, -1.786442600E-09, 5.396103500E-13, -7.339627800E+04, -2.176549700E+01 O:1 Li:2 1.207693100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.133792100E+04, -6.517497400E+01 1.207693100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.133792100E+04, -6.517497400E+01 S:1 O:4 Li:2 -4.138735970E+00, 1.069405680E-01, -2.093460520E-04, 2.128928220E-07, -8.016251060E-11, -1.748067760E+05, 1.298357730E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 S:1 O:4 Li:2 2.579548120E+01, -2.846250520E-04, 1.533011290E-07, 0.000000000E+00, 0.000000000E+00, -1.803084450E+05, -1.363121680E+02 2.610265130E+01, -8.293047280E-04, 3.908107350E-07, 0.000000000E+00, 0.000000000E+00, -1.804224450E+05, -1.380080990E+02 S:1 O:4 Li:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 2.465791320E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.780977980E+05, -1.276261580E+02 N:1 Li:3 2.922555800E+00, 2.859870200E-02, -3.533694700E-05, 3.186198500E-08, -1.109350100E-11, -2.167802900E+04, -1.633105700E+01 5.442250300E+00, 1.347773700E-02, -1.942232200E-06, -2.496010900E-11, 0.000000000E+00, -2.201577600E+04, -2.745727500E+01 Mg:1 1.478849440E+00, 9.274305260E-03, -1.950507880E-05, 1.982155270E-08, -7.049273740E-12, -7.166492990E+02, -6.572226950E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Mg:1 4.125318270E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.589343410E+02, -1.937868940E+01 4.125318270E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.589343410E+02, -1.937868940E+01 Mg:1 Al:2 O:4 -6.391262500E+00, 1.171886000E-01, -2.132517800E-04, 1.827740500E-07, -5.883199100E-11, -2.782714100E+05, 2.013270100E+01 1.469767900E+01, 9.330479700E-03, -3.552259800E-06, 1.155053000E-09, -1.433453100E-13, -2.816641100E+05, -7.666868500E+01 Mg:1 Al:2 O:4 2.641918800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.688353600E+05, -1.419858100E+02 2.641918800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.688353600E+05, -1.419858100E+02 Mg:1 Br:2 5.196642200E+00, 2.067025300E-02, -3.725393900E-05, 3.193756400E-08, -9.950701600E-12, -6.525261600E+04, -2.028891000E+01 5.196642200E+00, 2.067025300E-02, -3.725393900E-05, 3.193756400E-08, -9.950701600E-12, -6.525261600E+04, -2.028891000E+01 Mg:1 Br:2 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.396298200E+04, -5.625546000E+01 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.396298200E+04, -5.625546000E+01 Mg:1 C:1 O:3 1.349192400E+00, 3.693411200E-02, -4.449295200E-05, 3.181590600E-08, -9.754530000E-12, -1.354168500E+05, -9.061873200E+00 1.349192400E+00, 3.693411200E-02, -4.449295200E-05, 3.181590600E-08, -9.754530000E-12, -1.354168500E+05, -9.061873200E+00 Mg:1 Cl:2 5.449129600E+00, 1.674522400E-02, -2.595690700E-05, 1.911157300E-08, -5.105901400E-12, -7.934389400E+04, -2.426108400E+01 5.449129600E+00, 1.674522400E-02, -2.595690700E-05, 1.911157300E-08, -5.105901400E-12, -7.934389400E+04, -2.426108400E+01 Mg:1 Cl:2 1.107104800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.629461800E+04, -4.897258800E+01 1.107104800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.629461800E+04, -4.897258800E+01 Mg:1 F:2 1.603611000E+00, 3.179448600E-02, -5.268579800E-05, 4.158770600E-08, -1.261949500E-11, -1.367203400E+05, -9.732317100E+00 -2.102242700E+00, 3.502422800E-02, -3.974989300E-05, 2.046185900E-08, -3.953441000E-12, -1.353930800E+05, 1.104455500E+01 Mg:1 F:2 1.141676700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.340841000E+05, -5.742506900E+01 1.141676700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.340841000E+05, -5.742506900E+01 I:2 Mg:1 6.701715900E+00, 1.169702200E-02, -1.683630800E-05, 1.314380900E-08, -4.009995700E-12, -4.652776100E+04, -2.543204300E+01 6.701715900E+00, 1.169702200E-02, -1.683630800E-05, 1.314380900E-08, -4.009995700E-12, -4.652776100E+04, -2.543204300E+01 I:2 Mg:1 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.552566000E+04, -5.188352600E+01 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.552566000E+04, -5.188352600E+01 Mg:1 O:1 -4.540395300E-01, 2.787326900E-02, -4.906224700E-05, 4.047415100E-08, -1.267034400E-11, -7.305794800E+04, -6.355202000E-01 5.044868100E+00, 1.689820100E-03, -7.561769500E-07, 2.028689300E-10, -2.059127100E-14, -7.402928500E+04, -2.632889200E+01 Mg:1 O:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.987945100E+04, -4.434382500E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.987945100E+04, -4.434382500E+01 H:2 Mg:1 O:2 -4.166424800E+00, 7.684498700E-02, -1.372076700E-04, 1.142685900E-07, -3.592583700E-11, -1.123843400E+05, 1.359263700E+01 -4.166424800E+00, 7.684498700E-02, -1.372076700E-04, 1.142685900E-07, -3.592583700E-11, -1.123843400E+05, 1.359263700E+01 Mg:1 S:1 4.097287700E+00, 6.929785800E-03, -9.202928600E-06, 5.632933500E-09, -1.217033000E-12, -4.304075900E+04, -1.899600100E+01 5.350122900E+00, 1.343365500E-03, -6.290500000E-07, 1.981985800E-10, -2.259164800E-14, -4.323854800E+04, -2.483783100E+01 Mg:1 S:1 O:4 2.153405900E+00, 4.875653200E-02, -7.366503000E-05, 5.942778700E-08, -1.843370800E-11, -1.568096200E+05, -1.302844400E+01 -6.447692000E+01, 2.637531700E-01, -3.249188400E-04, 1.825723400E-07, -3.869076700E-11, -1.406610700E+05, 3.218838900E+02 Mg:1 S:1 O:4 1.912272000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.609287600E+05, -1.018046500E+02 1.912272000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.609287600E+05, -1.018046500E+02 Mg:1 Si:1 O:3 1.337777900E+00, 4.445322200E-02, -6.597375300E-05, 4.741425700E-08, -1.233109800E-11, -1.881722600E+05, -1.017893600E+01 1.337777900E+00, 4.445322200E-02, -6.597375300E-05, 4.741425700E-08, -1.233109800E-11, -1.881722600E+05, -1.017893600E+01 Mg:1 Si:1 O:3 1.447388600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.916217200E+05, -7.665946400E+01 1.447388600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.916217200E+05, -7.665946400E+01 Mg:1 Si:1 O:3 1.472550100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.917419900E+05, -7.829929800E+01 1.472550100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.917419900E+05, -7.829929800E+01 Mg:1 Si:1 O:3 1.761303100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.880257900E+05, -9.512573100E+01 1.761303100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.880257900E+05, -9.512573100E+01 Mg:1 O:3 Ti:1 -1.577774300E-01, 6.201839700E-02, -1.048059600E-04, 8.494092500E-08, -2.636729500E-11, -1.910773800E+05, -4.661653500E+00 1.028822400E+01, 1.034373000E-02, -7.401217900E-06, 2.792882400E-09, -3.953244800E-13, -1.928116800E+05, -5.295808800E+01 Mg:1 O:3 Ti:1 1.962594900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.909181200E+05, -1.065620400E+02 1.962594900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.909181200E+05, -1.065620400E+02 Mg:1 O:5 Ti:2 1.271631100E+00, 9.266379400E-02, -1.636950200E-04, 1.390337300E-07, -4.451323200E-11, -3.051161300E+05, -1.242210200E+01 1.677660800E+01, 1.223779100E-02, -6.301316000E-06, 2.401948800E-09, -3.541293000E-13, -3.075465500E+05, -8.329339000E+01 Mg:1 O:5 Ti:2 3.140151900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.041000100E+05, -1.685864900E+02 3.140151900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.041000100E+05, -1.685864900E+02 Mg:2 Si:1 O:4 1.342898200E+00, 6.686658800E-02, -9.644562500E-05, 6.642396000E-08, -1.718399000E-11, -2.644690100E+05, -1.239916200E+01 1.575267900E+01, 6.800465000E-03, -1.620395100E-06, 7.736811200E-12, 6.333757300E-14, -2.672995500E+05, -8.145799200E+01 Mg:2 Si:1 O:4 2.465824400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.669254900E+05, -1.346151000E+02 2.465824400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.669254900E+05, -1.346151000E+02 Mg:2 O:4 Ti:1 -5.044115600E-02, 8.808642400E-02, -1.568378900E-04, 1.340184700E-07, -4.312378700E-11, -2.630786500E+05, -6.253750700E+00 1.477257700E+01, 1.082414700E-02, -4.990756000E-06, 1.740794400E-09, -2.539819500E-13, -2.653907800E+05, -7.393371000E+01 Mg:2 O:4 Ti:1 2.747632900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.615355900E+05, -1.474583700E+02 2.747632900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.615355900E+05, -1.474583700E+02 Mo:1 1.328841410E+00, 9.825536890E-03, -2.109298250E-05, 2.095095280E-08, -7.607032440E-12, -6.843647890E+02, -6.292865380E+00 5.384328230E+00, -6.016221800E-03, 6.014825260E-06, -2.329623380E-09, 3.520078080E-13, -1.626572200E+03, -2.624888910E+01 Mo:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.528949990E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.021406670E+03, -2.280747520E+01 H:4 Cl:1 N:1 4.674938300E+00, 1.927342500E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.008275100E+04, -2.095913300E+01 4.674938300E+00, 1.927342500E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.008275100E+04, -2.095913300E+01 H:4 Cl:1 N:1 4.166685000E+00, 1.343604900E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.876269300E+04, -1.413440200E+01 4.166685000E+00, 1.343604900E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.876269300E+04, -1.413440200E+01 Na:1 1.239542420E+00, 2.005621890E-02, -7.364182520E-05, 1.027121490E-07, 0.000000000E+00, -8.133209160E+02, -4.506513910E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Na:1 4.323824190E+00, -1.411454510E-03, -1.310688460E-07, 9.174576790E-10, -2.350650700E-13, -9.365222630E+02, -1.727226380E+01 4.598585430E+00, -2.424594060E-03, 1.324537940E-06, -4.123753170E-11, 6.401670810E-15, -9.985355340E+02, -1.862571270E+01 Na:1 Al:1 O:2 -8.050478000E-01, 5.843496800E-02, -1.188441500E-04, 1.197004200E-07, -4.622479300E-11, -1.378166500E+05, -5.333528200E-02 -8.050478000E-01, 5.843496800E-02, -1.188441500E-04, 1.197004200E-07, -4.622479300E-11, -1.378166500E+05, -5.333528200E-02 Na:1 Al:1 O:2 1.054234300E+01, 8.848390700E-04, 1.390676300E-06, -5.139139300E-10, 0.000000000E+00, -1.395806000E+05, -5.237136200E+01 1.196621500E+01, -2.281727700E-03, 3.771374100E-06, -1.293267000E-09, 1.413502200E-13, -1.400481800E+05, -6.000645500E+01 Na:1 Br:1 4.876646100E+00, 6.831892800E-03, -1.064116300E-05, 9.161392800E-09, -2.881629700E-12, -4.514864400E+04, -1.898254500E+01 6.624644800E+00, 1.238298300E-04, 4.099027600E-07, 2.068365100E-10, -1.807648500E-14, -4.556037200E+04, -2.760580000E+01 Na:1 Br:1 7.498119100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.304977000E+04, -3.017045100E+01 7.498119100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.304977000E+04, -3.017045100E+01 Na:1 C:1 N:1 7.996773200E+00, 1.915455000E-03, -5.342159100E-06, 6.809164200E-09, -3.141491100E-12, -1.334029400E+04, -3.170393300E+01 7.996773200E+00, 1.915455000E-03, -5.342159100E-06, 6.809164200E-09, -3.141491100E-12, -1.334029400E+04, -3.170393300E+01 Na:1 C:1 N:1 9.561360000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.338640700E+04, -4.028730900E+01 9.561360000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.338640700E+04, -4.028730900E+01 Na:1 Cl:1 5.024077800E+00, 5.194906600E-03, -7.283373000E-06, 6.067197900E-09, -1.201342400E-12, -5.112333500E+04, -2.122720100E+01 2.213492700E+00, 1.585990200E-03, 5.048638300E-06, 2.602054900E-09, -3.648709600E-12, -4.926320300E+04, -2.602566000E+00 Na:1 Cl:1 1.235848800E+01, -6.307120100E-03, 3.200472300E-06, -6.771736200E-10, 5.101561200E-14, -5.142326500E+04, -6.058553000E+01 1.235848800E+01, -6.307120100E-03, 3.200472300E-06, -6.771736200E-10, 5.101561200E-14, -5.142326500E+04, -6.058553000E+01 Na:1 F:1 3.697755200E+00, 1.052057200E-02, -1.723565600E-05, 1.412591100E-08, -3.951452900E-12, -7.064718300E+04, -1.739363300E+01 7.834202600E+00, -9.483918000E-04, -5.484398600E-06, 8.684302200E-09, -2.928586000E-12, -7.181040500E+04, -3.881571000E+01 Na:1 F:1 1.096326100E+01, -3.206845900E-03, 1.161166200E-06, -1.629929700E-10, 5.245614100E-15, -7.067394300E+04, -5.637569500E+01 1.096326100E+01, -3.206845900E-03, 1.161166200E-06, -1.629929700E-10, 5.245614100E-15, -7.067394300E+04, -5.637569500E+01 I:1 Na:1 5.499598400E+00, 3.566805300E-03, -3.996563000E-06, 3.184107300E-09, -9.530872200E-13, -3.639035600E+04, -2.039925100E+01 5.499598400E+00, 3.566805300E-03, -3.996563000E-06, 3.184107300E-09, -9.530872200E-13, -3.639035600E+04, -2.039925100E+01 I:1 Na:1 7.800056800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.475956800E+04, -3.081888100E+01 7.800056800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.475956800E+04, -3.081888100E+01 Na:1 O:1 H:1 8.587949400E+00, -3.540601300E-03, -4.553339400E-05, 1.841848300E-07, -1.501897300E-10, -5.351185100E+04, -3.940758500E+01 8.587949400E+00, -3.540601300E-03, -4.553339400E-05, 1.841848300E-07, -1.501897300E-10, -5.351185100E+04, -3.940758500E+01 Na:1 O:1 H:1 9.055677500E+00, 4.302504100E-03, -2.425913200E-06, -3.547966400E-09, 2.688942000E-12, -5.294244500E+04, -4.351514000E+01 9.497232100E+00, 2.271797200E-03, -2.397793400E-06, 7.839847700E-10, -8.197647200E-14, -5.290682400E+04, -4.529990000E+01 Na:1 O:2 7.279888200E+00, 4.416072100E-03, 1.241392100E-06, -1.292117100E-09, 4.825947900E-13, -3.372656100E+04, -2.889980700E+01 6.675317700E+00, 6.423451300E-03, -1.543777300E-06, 6.835777400E-10, -1.107392200E-13, -3.357254600E+04, -2.584860800E+01 Na:2 C:1 O:3 6.783565900E+00, 3.882970100E-02, -9.826245500E-05, 1.654308400E-07, -8.329451500E-11, -1.391701000E+05, -3.046329300E+01 6.783565900E+00, 3.882970100E-02, -9.826245500E-05, 1.654308400E-07, -8.329451500E-11, -1.391701000E+05, -3.046329300E+01 Na:2 C:1 O:3 1.184834100E+01, -3.513898600E-03, 2.061556900E-05, -7.396517500E-09, 0.000000000E+00, -1.381418700E+05, -4.806436800E+01 8.281775500E+00, 1.127538900E-02, 1.996329400E-06, 0.000000000E+00, 0.000000000E+00, -1.376126600E+05, -3.137258000E+01 Na:2 C:1 O:3 2.279629500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.422921800E+05, -1.162212100E+02 2.279629500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.422921800E+05, -1.162212100E+02 Na:2 O:1 5.265458300E+00, 1.111687200E-02, -6.387538200E-07, -9.699320700E-09, 5.372007100E-12, -5.231434500E+04, -2.418702400E+01 2.416895600E+01, -2.527974400E-02, -4.739065800E-06, 3.183638700E-08, -1.457026500E-11, -5.804823600E+04, -1.251806500E+02 Na:2 O:1 -1.490659000E+02, 2.279903800E-01, 3.839126800E-05, -1.709991900E-07, 6.139592600E-11, 1.161479500E+04, 8.468926800E+02 -1.490659000E+02, 2.279903800E-01, 3.839126800E-05, -1.709991900E-07, 6.139592600E-11, 1.161479500E+04, 8.468926800E+02 Na:2 O:1 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.859485700E+04, -6.066154900E+01 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.859485700E+04, -6.066154900E+01 Na:2 O:2 4.581527800E+00, 3.245591000E-02, -5.115420100E-05, 4.266397900E-08, -1.399163700E-11, -6.416105300E+04, -2.245545300E+01 4.581527800E+00, 3.245591000E-02, -5.115420100E-05, 4.266397900E-08, -1.399163700E-11, -6.416105300E+04, -2.245545300E+01 Na:2 O:2 1.366268000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.563257100E+04, -6.684155100E+01 1.366268000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.563257100E+04, -6.684155100E+01 Na:2 S:1 9.707559900E+00, -3.112618300E-04, 5.512116100E-06, -6.043507200E-09, 2.301754900E-12, -4.695037900E+04, -4.383761300E+01 4.467556000E+02, -1.058511100E+00, 8.117009300E-04, -1.887787800E-07, 0.000000000E+00, -1.774839400E+05, -2.346265900E+03 Na:2 S:1 -5.679354900E+05, 1.680412100E+03, -1.862267900E+00, 9.162058800E-04, -1.688487900E-07, 1.533280500E+08, 2.910868700E+06 -5.679354900E+05, 1.680412100E+03, -1.862267900E+00, 9.162058800E-04, -1.688487900E-07, 1.533280500E+08, 2.910868700E+06 Na:2 S:1 1.107104800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.279093000E+04, -4.861588900E+01 1.107104800E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.279093000E+04, -4.861588900E+01 Na:2 S:1 O:4 5.833931860E+00, 3.082019920E-02, 5.979863500E-05, -2.597790780E-07, 2.478539980E-10, -1.701560750E+05, -2.528864270E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Na:2 S:1 O:4 9.719677840E+00, 2.188204200E-02, -6.197707470E-06, 0.000000000E+00, 0.000000000E+00, -1.707128190E+05, -4.360633690E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Na:2 S:1 O:4 1.548543890E+01, 1.926137770E-02, -3.322573320E-05, 3.562833020E-08, -1.305772140E-11, -1.713229230E+05, -7.351270150E+01 1.611573890E+01, 8.209258910E-03, -2.333055470E-07, 0.000000000E+00, 0.000000000E+00, -1.711291010E+05, -7.469907480E+01 Na:2 S:1 O:4 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 2.369777290E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.716589120E+05, -1.163584820E+02 Na:3 Al:1 F:6 2.259295800E+00, 1.556966600E-01, -3.616184400E-04, 4.047908000E-07, -1.650555200E-10, -4.040599300E+05, -1.779854500E+01 2.259295800E+00, 1.556966600E-01, -3.616184400E-04, 4.047908000E-07, -1.650555200E-10, -4.040599300E+05, -1.779854500E+01 Na:3 Al:1 F:6 1.659365700E+01, 1.691169400E-02, 1.031660000E-06, 0.000000000E+00, 0.000000000E+00, -4.010868900E+05, -6.491079200E+01 9.554395700E+00, 3.520154200E-02, -1.462099400E-05, 4.402066900E-09, 0.000000000E+00, -3.990755200E+05, -2.821617700E+01 Na:3 Al:1 F:6 4.756762300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.129653800E+05, -2.537588000E+02 4.756762300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.129653800E+05, -2.537588000E+02 Na:5 Al:3 F:14 1.372817100E+01, 2.329830000E-01, -4.167217200E-04, 3.537326800E-07, -1.127677400E-10, -9.232558200E+05, -7.391375400E+01 6.080537600E+01, 1.014901500E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.319436500E+05, -2.949194800E+02 Na:5 Al:3 F:14 1.171301000E+02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.561288400E+05, -6.470530900E+02 1.171301000E+02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.561288400E+05, -6.470530900E+02 Nb:1 1.912005570E+00, 6.923962750E-03, -1.560812010E-05, 1.618040900E-08, -6.046020430E-12, -7.690371960E+02, -8.009902610E+00 4.214999860E+00, -2.906864910E-03, 3.123969900E-06, -1.279097490E-09, 2.092294060E-13, -1.286821020E+03, -1.919761790E+01 Nb:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.025733330E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 1.427040470E+03, -1.857905520E+01 Nb:1 O:1 2.982126000E+00, 1.021754500E-02, -1.517889500E-05, 1.130846700E-08, -3.138285800E-12, -5.170336900E+04, -1.391859700E+01 5.123655300E+00, 8.937586000E-04, 3.093084500E-07, -1.643370200E-10, 2.856983500E-14, -5.211091000E+04, -2.409952000E+01 Nb:1 O:1 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.458713800E+04, -3.581734000E+01 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.458713800E+04, -3.581734000E+01 Nb:1 O:2 -1.548417920E+00, 5.455364280E-02, -1.206746260E-04, 1.237777700E-07, -4.561548080E-11, -9.673116300E+04, 3.472682150E+00 5.289027160E+00, 5.203860620E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.729724610E+04, -2.489085970E+01 Nb:1 O:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.117141000E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.002059980E+05, -5.998194410E+01 Nb:1 O:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 9.988850820E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.878692740E+04, -5.159750880E+01 Nb:1 O:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.132237500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.061657580E+04, -5.675534620E+01 Nb:2 O:5 8.505348800E+00, 3.440121400E-02, -3.769874800E-05, 1.986372000E-08, -3.961026700E-12, -2.322322900E+05, -4.068492000E+01 1.705489200E+01, 4.914055800E-03, 4.729464400E-07, -1.837607100E-09, 5.062192200E-13, -2.342302700E+05, -8.322479900E+01 Nb:2 O:5 2.913698700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.373602500E+05, -1.593339600E+02 2.913698700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.373602500E+05, -1.593339600E+02 Ni:1 3.920976140E+00, -2.341847190E-02, 1.342301450E-04, -2.759716390E-07, 1.985308610E-10, -8.623872060E+02, -1.568561860E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Ni:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.679890940E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.222383460E+02, -2.335177970E+01 Ni:1 S:1 2.515051300E+00, 1.981087900E-02, -4.475171300E-05, 5.355273600E-08, -2.473915100E-11, -1.189727500E+04, -1.229880500E+01 2.515051300E+00, 1.981087900E-02, -4.475171300E-05, 5.355273600E-08, -2.473915100E-11, -1.189727500E+04, -1.229880500E+01 Ni:1 S:1 1.597785500E+00, 1.627915900E-02, -2.395926400E-05, 1.966524700E-08, -5.999359200E-12, -1.060519200E+04, -4.998841400E+00 -2.168827700E+00, 2.046726100E-02, -1.523906800E-05, 4.524203900E-09, 0.000000000E+00, -9.253973100E+03, 1.601897600E+01 Ni:1 S:1 9.234260800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.105365200E+04, -4.576973600E+01 9.234260800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.105365200E+04, -4.576973600E+01 Ni:1 S:2 7.744934900E+00, 2.535171400E-03, -9.976758700E-08, 1.078295000E-10, -4.191294100E-14, -1.822253900E+04, -3.622438800E+01 5.274264000E+00, 9.087093100E-03, -5.820109900E-06, 1.705008100E-09, 0.000000000E+00, -1.752872500E+04, -2.339221900E+01 Ni:1 S:2 1.094524100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.234492500E+04, -4.972062400E+01 1.094524100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.234492500E+04, -4.972062400E+01 Ni:3 S:2 6.923830000E+00, 4.044668000E-02, -7.307395700E-05, 7.100707600E-08, -2.622185900E-11, -2.936219600E+04, -3.273505200E+01 6.923830000E+00, 4.044668000E-02, -7.307395700E-05, 7.100707600E-08, -2.622185900E-11, -2.936219600E+04, -3.273505200E+01 Ni:3 S:2 2.268558500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.931347900E+04, -1.116897800E+02 2.268558500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.931347900E+04, -1.116897800E+02 Ni:3 S:2 2.306803900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.734440200E+04, -1.121181100E+02 2.306803900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.734440200E+04, -1.121181100E+02 Ni:3 S:4 1.467119300E+01, 1.727716400E-02, -2.756928400E-09, 1.023385800E-11, -6.298395600E-15, -4.135847900E+04, -6.631293900E+01 1.467381800E+01, 1.727571800E-02, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.136000100E+04, -6.632916200E+01 P:1 8.024696810E-01, 1.857793470E-02, -8.340807480E-05, 2.111048760E-07, -2.096588940E-10, -6.463625700E+02, -2.912810270E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 P:1 3.141496010E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.621485640E+02, -1.272274720E+01 3.141496010E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.621485640E+02, -1.272274720E+01 P:4 O:10 3.955609900E-01, 1.133381700E-01, -1.240998200E-04, 9.771560100E-08, -3.410783900E-11, -3.662564430E+05, -3.809069700E+00 -4.330062500E+01, 2.156737600E-01, -1.768634400E-04, 6.764285200E-08, -9.910871000E-12, -3.534613930E+05, 2.260547200E+02 Pb:1 3.360142480E+00, -4.315255140E-03, 2.104044110E-05, -3.358973570E-08, 1.918509880E-11, -9.385930070E+02, -1.074086870E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Pb:1 3.406799350E+00, 2.032219270E-03, -4.174174700E-06, 3.083970220E-09, -8.165314380E-13, -5.920277690E+02, -1.133779550E+01 4.181913550E+00, -9.841509790E-04, 3.553398090E-07, -1.758083490E-11, -3.238844190E-15, -7.560657690E+02, -1.510995450E+01 Pb:1 Br:2 1.055755400E+01, -7.061739300E-03, 1.018760200E-05, 1.305287600E-08, -1.637309400E-11, -3.630480100E+04, -3.919903200E+01 1.055755400E+01, -7.061739300E-03, 1.018760200E-05, 1.305287600E-08, -1.637309400E-11, -3.630480100E+04, -3.919903200E+01 Pb:1 Br:2 1.348654900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.657220100E+04, -5.704908700E+01 1.348654900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.657220100E+04, -5.704908700E+01 Pb:1 Cl:2 8.280269000E+00, 3.041434300E-03, 1.560258000E-06, -2.228461000E-09, 1.111544000E-12, -4.584121800E+04, -3.178124200E+01 8.280269000E+00, 3.041434300E-03, 1.560258000E-06, -2.228461000E-09, 1.111544000E-12, -4.584121800E+04, -3.178124200E+01 Pb:1 Cl:2 1.341106500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.616707700E+04, -5.993265400E+01 1.341106500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.616707700E+04, -5.993265400E+01 Pb:1 F:2 2.469664710E+01, -1.596588860E-01, 5.676763180E-04, -8.510305240E-07, 4.668419850E-10, -8.524133170E+04, -9.815737140E+01 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Pb:1 F:2 -9.635249570E+02, 4.505874530E+00, -7.582241070E-03, 5.523155240E-06, -1.471839230E-09, 7.852312550E+04, 4.495317360E+03 9.932846740E+02, -1.872559430E+00, 8.906992730E-04, 0.000000000E+00, 0.000000000E+00, -4.269620080E+05, -5.406788970E+03 Pb:1 F:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.313406480E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.475521520E+04, -6.207132780E+01 Pb:1 I:2 8.442443100E+00, 5.919577200E-03, -1.388868600E-05, 1.322139300E-08, 1.616406800E-12, -2.377904900E+04, -2.833790000E+01 8.442443100E+00, 5.919577200E-03, -1.388868600E-05, 1.322139300E-08, 1.616406800E-12, -2.377904900E+04, -2.833790000E+01 Pb:1 I:2 1.305880500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.344093200E+04, -5.204480700E+01 1.305880500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.344093200E+04, -5.204480700E+01 Pb:1 O:1 2.864601000E+00, 1.077237200E-02, -3.661309600E-06, -1.228108700E-08, 1.006643500E-11, -2.767017400E+04, -1.130451300E+01 2.864601000E+00, 1.077237200E-02, -3.661309600E-06, -1.228108700E-08, 1.006643500E-11, -2.767017400E+04, -1.130451300E+01 Pb:1 O:1 4.207325300E+00, 5.217648100E-03, -3.861358700E-06, 1.384014600E-09, 0.000000000E+00, -2.766560100E+04, -1.706447600E+01 5.112462600E+00, 2.039448900E-03, -2.042822800E-07, 0.000000000E+00, 0.000000000E+00, -2.785466100E+04, -2.150594400E+01 Pb:1 O:1 7.817669800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.665653300E+04, -3.571693400E+01 7.817669800E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.665653300E+04, -3.571693400E+01 Pb:1 O:2 2.342978500E+00, 2.661291000E-02, -4.121263300E-05, 3.072324000E-08, -8.928787500E-12, -3.458529100E+04, -1.106993100E+01 6.869549000E+00, 4.688794000E-03, -2.020634900E-06, 0.000000000E+00, 0.000000000E+00, -3.531875000E+04, -3.200137200E+01 Pb:1 S:1 5.516097000E+00, 1.719668800E-03, -1.265860400E-06, 1.250568500E-09, -4.627850800E-13, -1.353818000E+04, -2.090926700E+01 4.869540800E+00, 2.550984800E-03, -3.804287900E-07, -5.481463800E-10, 2.657381900E-13, -1.329845200E+04, -1.729960600E+01 Pb:1 S:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.356606000E+04, -3.575779600E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.356606000E+04, -3.575779600E+01 Pb:3 O:4 2.470935700E+00, 8.986700900E-02, -1.523131100E-04, 1.198850000E-07, -3.494965200E-11, -9.004772600E+04, -9.606223500E+00 1.992720300E+01, 5.033623300E-03, -8.343921700E-10, 2.076089900E-13, -1.777088000E-17, -9.287678700E+04, -9.028840700E+01 S:1 3.713695120E-01, 1.533735010E-02, -3.354411070E-05, 2.892495000E-08, 0.000000000E+00, -5.532138500E+02, -1.596244980E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 S:1 2.080331460E+00, 2.441375540E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.853066950E+02, -8.607154870E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 S:1 -7.274056840E+01, 4.812225340E-01, -1.078422330E-03, 1.032577280E-06, -3.588844900E-10, 8.291348560E+03, 3.152697430E+02 3.500784100E+00, 3.816621000E-04, -1.555699620E-07, 2.727836890E-11, -1.728125540E-15, -5.908730350E+02, -1.521672700E+01 S:1 Cl:2 1.094524100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.251754300E+03, -4.026979500E+01 1.094524100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.251754300E+03, -4.026979500E+01 S:2 Cl:2 1.494893500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.145191500E+04, -5.825022500E+01 1.494893500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.145191500E+04, -5.825022500E+01 Si:1 -1.291769120E-01, 1.472031390E-02, -2.765101600E-05, 2.418782510E-08, -7.934529120E-12, -4.155164170E+02, -3.595700080E-01 1.755473820E+00, 3.172854970E-03, -2.782364020E-06, 1.264580650E-09, -2.171284640E-13, -6.286573630E+02, -8.553411770E+00 Si:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 3.271389410E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 4.882867950E+03, -1.326654770E+01 Si:1 C:1 -2.471590700E+00, 3.069378300E-02, -4.926308500E-05, 3.862638900E-08, -1.176162100E-11, -9.069126000E+03, 8.800921400E+00 3.797480900E+00, 3.187288600E-03, -1.450233400E-06, 3.154974400E-10, -2.615899100E-14, -1.029193700E+04, -2.106779100E+01 Si:1 O:2 -7.585113800E-01, 3.057739890E-02, -4.008618550E-05, 2.161948490E-08, -6.172490420E-13, -1.103714830E+05, 1.783845290E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Si:1 O:2 7.117876210E+00, 1.138195270E-03, 3.697342340E-08, 0.000000000E+00, 0.000000000E+00, -1.117941940E+05, -3.637080640E+01 7.235371060E+00, 7.618422270E-04, 4.895022940E-07, -2.357545910E-10, 4.208391310E-14, -1.118238340E+05, -3.696427960E+01 Si:1 O:2 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 1.031606570E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.146005630E+05, -5.762666030E+01 Si:2 O:1 N:2 -4.122685400E+00, 5.417281400E-02, -4.239293000E-05, -1.072459500E-08, 1.736685800E-11, -1.147460000E+05, 1.482215800E+01 1.184902300E+01, 2.424468100E-03, 3.652923500E-07, -4.257882900E-10, 8.627593000E-14, -1.182149400E+05, -6.425009200E+01 Si:3 N:4 7.163568000E+00, 1.900711100E-02, -1.146933300E-05, 7.066591500E-09, -2.745864000E-12, -9.246665100E+04, -3.244243100E+01 2.798174500E+00, 2.797501800E-02, -1.502057800E-05, 3.587228800E-09, -3.177696900E-13, -9.101724100E+04, -8.926881900E+00 Sr:1 2.611218550E+00, 3.069238960E-03, -4.439808540E-06, 4.035247890E-09, -1.480878350E-12, -8.830026750E+02, -9.013310930E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Sr:1 3.190326310E+00, 4.837326550E-04, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.560806290E+02, -1.157234660E+01 3.190326310E+00, 4.837326550E-04, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -8.560806290E+02, -1.157234660E+01 Sr:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.450051780E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -9.431755400E+02, -1.889699620E+01 Sr:1 Cl:2 6.936963500E+00, 1.078760000E-02, -1.390794000E-05, 5.898227600E-09, 3.013332600E-12, -1.021271900E+05, -2.837088200E+01 6.936963500E+00, 1.078760000E-02, -1.390794000E-05, 5.898227600E-09, 3.013332600E-12, -1.021271900E+05, -2.837088200E+01 Sr:1 Cl:2 1.479494700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.064275000E+05, -7.537622800E+01 1.479494700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.064275000E+05, -7.537622800E+01 Sr:1 Cl:2 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.019367700E+05, -5.807635300E+01 1.258073700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.019367700E+05, -5.807635300E+01 Sr:1 F:2 5.291621300E+00, 1.553765500E-02, -1.921190800E-05, 7.496523200E-09, 9.400057300E-13, -1.485305000E+05, -2.408915300E+01 8.874716800E+01, -1.637650800E-01, 6.519689900E-05, 4.354839500E-08, -2.367347400E-11, -1.745612200E+05, -4.693452300E+02 Sr:1 F:2 1.191295100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.464280800E+05, -5.802284200E+01 1.191295100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.464280800E+05, -5.802284200E+01 Sr:1 O:1 3.563137200E+00, 9.271784600E-03, -1.164657900E-05, 7.085183200E-09, -1.525990600E-12, -7.259140400E+04, -1.592879600E+01 5.647793500E+00, 1.315399900E-03, -2.764041200E-07, 6.730833100E-11, -6.562635300E-15, -7.303734400E+04, -2.609836000E+01 Sr:1 O:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.673476900E+04, -3.909294400E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.673476900E+04, -3.909294400E+01 Sr:1 O:2 H:2 4.170695600E+00, 1.650370100E-02, -1.302974500E-06, 1.397181900E-09, -5.394894200E-13, -1.185005600E+05, -1.696281300E+01 4.170695600E+00, 1.650370100E-02, -1.302974500E-06, 1.397181900E-09, -5.394894200E-13, -1.185005600E+05, -1.696281300E+01 Sr:1 O:2 H:2 1.897175100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.226117400E+05, -9.966050100E+01 1.897175100E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.226117400E+05, -9.966050100E+01 Sr:1 S:1 5.744423200E+00, -2.036361000E-03, 1.198334000E-05, -1.488964300E-08, 5.961644300E-12, -5.806299800E+04, -2.430731800E+01 5.940546300E+00, 1.044732800E-03, -3.079439200E-07, 9.719854500E-11, -1.112968500E-14, -5.825472900E+04, -2.609996100E+01 Ta:1 2.329984990E+00, 4.450284020E-03, -9.522428190E-06, 9.878291590E-09, -3.783084060E-12, -8.260914670E+02, -9.270936460E+00 2.895949630E+00, 5.337591330E-04, -3.591447210E-08, -7.207614610E-11, 3.133020080E-14, -8.712558260E+02, -1.164402800E+01 Ta:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 5.032166660E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.442237580E+02, -2.597365770E+01 C:1 Ta:1 1.024971700E+00, 1.762862000E-02, -2.551585900E-05, 1.731330800E-08, -4.305785800E-12, -1.822659700E+04, -5.009312700E+00 5.002705600E+00, 1.284904100E-03, -1.749593900E-07, 3.524558100E-11, -2.642926000E-15, -1.902055300E+04, -2.412969100E+01 C:1 Ta:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.010333800E+04, -4.208554500E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.010333800E+04, -4.208554500E+01 O:5 Ta:2 1.011994200E+01, 2.553755900E-02, -1.684735100E-05, 3.473407800E-11, 3.126801100E-12, -2.500817400E+05, -4.731087700E+01 1.847368400E+01, 3.490243300E-03, 9.115658400E-07, -1.150828700E-09, 2.470206000E-13, -2.524591100E+05, -9.073349100E+01 O:5 Ta:2 2.918730900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.533624500E+05, -1.585777400E+02 2.918730900E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.533624500E+05, -1.585777400E+02 Ti:1 1.328296400E+00, 1.047761170E-02, -2.198165390E-05, 2.174689980E-08, -7.660604280E-12, -7.068810440E+02, -6.197229120E+00 2.979871710E+01, -5.673690240E-02, 3.084873500E-05, 0.000000000E+00, 0.000000000E+00, -9.275570250E+03, -1.567307930E+02 Ti:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.550509380E+00, -5.784468340E-03, 6.584287760E-06, -2.605234840E-09, 4.069302180E-13, -1.866957240E+02, -1.979530400E+01 Ti:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 5.628714140E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.375095980E+03, -3.078726910E+01 C:1 Ti:1 -1.363394200E+00, 2.825223700E-02, -4.117521100E-05, 2.678885800E-08, -6.346986800E-12, -2.267835200E+04, 3.862648300E+00 5.941393600E+00, -3.727996700E-04, 7.120995300E-07, -1.351709000E-10, 9.980366000E-15, -2.417344500E+04, -3.153022200E+01 C:1 Ti:1 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.766020400E+04, -4.062966100E+01 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.766020400E+04, -4.062966100E+01 Cl:2 Ti:1 5.756751800E+00, 1.363103300E-02, -2.041622900E-05, 1.590988800E-08, -4.545110400E-12, -6.416991800E+04, -2.558545600E+01 7.968414700E+00, 2.544792500E-03, -2.864811900E-07, 1.318780600E-10, -2.227082600E-14, -6.450844200E+04, -3.571308900E+01 Cl:3 Ti:1 1.093793600E+01, 2.662273600E-03, -1.478592300E-07, -1.540676800E-09, 9.221877400E-13, -9.018266800E+04, -4.628728700E+01 1.146265800E+01, 1.401780600E-03, -3.068972400E-08, 1.233900700E-13, -1.056129800E-17, -9.031696000E+04, -4.899307800E+01 Cl:4 Ti:1 1.706604200E+01, 1.577716800E-03, -1.087037600E-06, 1.039030300E-09, -3.602253000E-13, -1.018713400E+05, -6.730822800E+01 1.714264300E+01, 1.093708700E-03, -1.069031100E-09, 2.661675700E-13, -2.279448000E-17, -1.018802700E+05, -6.764014200E+01 N:1 Ti:1 -2.532011900E+00, 4.117485600E-02, -7.705577600E-05, 6.528986900E-08, -2.060518700E-11, -4.112466600E+04, 8.675079600E+00 5.601005100E+00, 3.564593900E-04, 3.952180300E-07, -8.871800200E-11, 7.784451300E-15, -4.244343000E+04, -2.877329300E+01 N:1 Ti:1 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.626170900E+04, -3.958390600E+01 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.626170900E+04, -3.958390600E+01 O:1 Ti:1 8.980956400E-01, 2.135438300E-02, -3.584287300E-05, 3.040815700E-08, -9.712163500E-12, -6.622433200E+04, -5.956700400E+00 2.651678500E+00, 7.996320300E-03, -4.955282800E-06, 1.412884200E-09, 0.000000000E+00, -6.628836100E+04, -1.291870300E+01 O:1 Ti:1 1.797141900E+00, 1.012886300E-02, -7.458557100E-06, 3.083581500E-09, -4.756174700E-13, -6.548277300E+04, -7.934917500E+00 1.797141900E+00, 1.012886300E-02, -7.458557100E-06, 3.083581500E-09, -4.756174700E-13, -6.548277300E+04, -7.934917500E+00 O:1 Ti:1 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.327213800E+04, -4.131210900E+01 8.051671500E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -6.327213800E+04, -4.131210900E+01 O:2 Ti:1 -1.611751700E-01, 3.796666000E-02, -6.515475000E-05, 5.255213600E-08, -1.620005100E-11, -1.147889700E+05, -1.887403500E+00 6.848915100E+00, 4.246346100E-03, -3.008898400E-06, 1.060251900E-09, -1.437959700E-13, -1.159924600E+05, -3.451410600E+01 O:2 Ti:1 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.149423000E+05, -6.591075900E+01 1.207750700E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.149423000E+05, -6.591075900E+01 O:3 Ti:2 1.462354200E+01, -3.716171700E-02, 9.002647000E-05, 0.000000000E+00, 0.000000000E+00, -1.864169300E+05, -6.691489900E+01 1.462354200E+01, -3.716171700E-02, 9.002647000E-05, 0.000000000E+00, 0.000000000E+00, -1.864169300E+05, -6.691489900E+01 O:3 Ti:2 1.697748500E+00, 5.713743400E-02, -8.332068100E-05, 5.729952800E-08, -1.521168500E-11, -1.852503600E+05, -1.406655900E+01 1.487422200E+01, 4.546569500E-03, -2.364636300E-06, 5.996039200E-10, -5.341426000E-14, -1.879734200E+05, -7.786316500E+01 O:3 Ti:2 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.785869800E+05, -9.656725700E+01 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.785869800E+05, -9.656725700E+01 O:5 Ti:3 -3.733743400E+00, 1.061931900E-01, -1.047238100E-04, 0.000000000E+00, 0.000000000E+00, -2.984561700E+05, 9.824101600E+00 -3.733743400E+00, 1.061931900E-01, -1.047238100E-04, 0.000000000E+00, 0.000000000E+00, -2.984561700E+05, 9.824101600E+00 O:5 Ti:3 1.869281700E+01, 8.505106200E-03, -5.124620800E-06, 4.611987500E-09, -1.523855700E-12, -3.001289500E+05, -8.988958600E+01 1.841515900E+01, 8.001310200E-03, -1.990705600E-06, 8.781239700E-10, -1.424527500E-13, -2.999868400E+05, -8.813547900E+01 O:5 Ti:3 3.220668600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.936854100E+05, -1.691270300E+02 3.220668600E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -2.936854100E+05, -1.691270300E+02 O:7 Ti:4 -8.633356000E-01, 1.416046200E-01, -2.324230500E-04, 1.819407300E-07, -5.480141300E-11, -4.137948400E+05, -4.563758000E+00 2.411291500E+01, 2.292771400E-02, -1.711916300E-05, 6.484920600E-09, -9.488381100E-13, -4.181071600E+05, -1.210465000E+02 O:7 Ti:4 4.428419400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.108967300E+05, -2.351604300E+02 4.428419400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.108967300E+05, -2.351604300E+02 V:1 8.642730230E-01, 1.403012700E-02, -3.152284950E-05, 3.167286380E-08, -1.143274590E-11, -6.599695860E+02, -4.483322680E+00 4.482155890E+00, -4.257280530E-03, 5.383252110E-06, -2.420440160E-09, 4.239811920E-13, -1.284201950E+03, -2.124016250E+01 V:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 5.557032220E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.899581630E+03, -3.070343080E+01 Cl:2 V:1 6.739559900E+00, 1.048722300E-02, -1.722678000E-05, 1.476883100E-08, -4.755070600E-12, -5.669888600E+04, -2.920570400E+01 6.271121600E+00, 7.489004600E-03, -5.253100000E-06, 1.506736900E-09, 0.000000000E+00, -5.635805600E+04, -2.572653800E+01 Cl:3 V:1 6.977041300E+00, 2.354201100E-02, -4.074527200E-05, 3.492848300E-08, -1.124490000E-11, -7.267816900E+04, -2.949371200E+01 6.977041300E+00, 2.354201100E-02, -4.074527200E-05, 3.492848300E-08, -1.124490000E-11, -7.267816900E+04, -2.949371200E+01 Cl:4 V:1 1.746206300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.369584500E+04, -6.879479200E+01 1.746206300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.369584500E+04, -6.879479200E+01 N:1 V:1 8.127135700E-01, 2.010104300E-02, -3.117800400E-05, 2.310368900E-08, -6.384514400E-12, -2.702009400E+04, -4.945743600E+00 4.836874000E+00, 1.890014700E-03, -3.161046300E-07, 4.605066000E-11, -1.910203700E-15, -2.773815200E+04, -2.387335300E+01 O:1 V:1 2.538040100E+00, 1.644707800E-02, -2.855981000E-05, 2.483639200E-08, -7.988694800E-12, -5.321191900E+04, -1.359975800E+01 5.339871500E+00, 1.759170300E-03, 3.847761700E-07, -2.618247100E-10, 5.100939500E-14, -5.365137900E+04, -2.638236400E+01 O:1 V:1 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.760047400E+04, -3.615421300E+01 7.548442100E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.760047400E+04, -3.615421300E+01 O:3 V:2 2.287703300E+00, 5.763276300E-02, -9.673855600E-05, 7.406691600E-08, -2.065838900E-11, -1.491118900E+05, -1.472344600E+01 1.396421100E+01, 1.687129800E-03, 1.137120600E-06, -2.080600700E-10, 1.002832500E-14, -1.510057500E+05, -6.878289400E+01 O:3 V:2 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.403406300E+05, -9.458092000E+01 1.887110500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.403406300E+05, -9.458092000E+01 O:4 V:2 6.891454200E+00, 9.914202200E-03, 5.783710100E-05, 4.305391900E-08, -2.848269400E-10, -1.746086400E+05, -3.215735800E+01 6.891454200E+00, 9.914202200E-03, 5.783710100E-05, 4.305391900E-08, -2.848269400E-10, -1.746086400E+05, -3.215735800E+01 O:4 V:2 4.900362400E+00, 5.002695200E-02, -7.131633200E-05, 4.651556700E-08, -1.078326800E-11, -1.737367600E+05, -2.450337500E+01 1.661025600E+01, 2.332941900E-03, 9.890478600E-07, -7.503249600E-10, 1.613546100E-13, -1.760738900E+05, -8.083199700E+01 O:4 V:2 2.566470300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.746300900E+05, -1.365594000E+02 2.566470300E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.746300900E+05, -1.365594000E+02 O:5 V:2 -1.164036000E+00, 9.353588400E-02, -1.567509700E-04, 1.222352400E-07, -3.573884500E-11, -1.891453100E+05, 4.072275300E-01 -1.164036000E+00, 9.353588400E-02, -1.567509700E-04, 1.222352400E-07, -3.573884500E-11, -1.891453100E+05, 4.072275300E-01 O:5 V:2 2.294726400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.875144700E+05, -1.108927700E+02 2.294726400E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.875144700E+05, -1.108927700E+02 Zn:1 1.850689290E+00, 9.177914100E-03, -2.610470090E-05, 3.385687670E-08, -1.394307090E-11, -7.894031330E+02, -7.385263330E+00 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 Zn:1 3.776530430E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.316952980E+02, -1.567084370E+01 3.776530430E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -4.316952980E+02, -1.567084370E+01 Zn:1 S:1 O:4 5.165736400E+00, 2.397739400E-02, -3.070074400E-06, -4.845016400E-09, 0.000000000E+00, -1.204535900E+05, -2.310536900E+01 5.165736400E+00, 2.397739400E-02, -3.070074400E-06, -4.845016400E-09, 0.000000000E+00, -1.204535900E+05, -2.310536900E+01 Zn:1 S:1 O:4 1.746182500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.211380600E+05, -8.514325300E+01 1.746182500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.211380600E+05, -8.514325300E+01 Zr:1 2.182888400E+00, 5.428863930E-03, -1.214639520E-05, 1.311327290E-08, -4.838183550E-12, -8.084413550E+02, -8.947418360E+00 2.281195460E+00, 1.469716840E-03, -1.046576160E-08, 0.000000000E+00, 0.000000000E+00, -6.618031470E+02, -8.573771980E+00 Zr:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 4.068762450E+00, -1.584897210E-03, 1.029951290E-06, -1.557675570E-10, 2.302846110E-14, -6.911722610E+02, -1.785934030E+01 Zr:1 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00 5.032166660E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.100846260E+03, -2.547975870E+01 Zr:1 N:1 2.855629000E+00, 8.616697000E-03, -5.348663800E-06, -2.880421900E-09, 3.108784900E-12, -4.511202000E+04, -1.390106900E+01 5.540782000E+00, 6.183935300E-04, 2.954211000E-07, -1.178431100E-10, 1.524143000E-14, -4.575132400E+04, -2.742065400E+01 Zr:1 N:1 7.045116400E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.810552700E+04, -3.443626400E+01 7.045116400E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -3.810552700E+04, -3.443626400E+01 O:2 Zr:1 -7.953710600E-01, 4.393345800E-02, -8.121444400E-05, 6.956764800E-08, -2.238094700E-11, -1.331196700E+05, 5.322100900E-01 -2.214439500E+01, 9.963976300E-02, -1.200668800E-04, 6.468673600E-08, -1.300488100E-11, -1.273279700E+05, 1.110089100E+02 O:2 Zr:1 8.957362900E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.341435400E+05, -4.527401700E+01 8.957362900E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.341435400E+05, -4.527401700E+01 O:2 Zr:1 1.056767500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.284274500E+05, -5.459226400E+01 1.056767500E+01, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -1.284274500E+05, -5.459226400E+01