GENERAL INFO

Title: /AsTaW As01Ta05W06O39-3H-iso-1834560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114706
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta5W6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -9
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 1.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.06
Elapsed 2.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.44

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -368.5835 eV
Kinetic Energy 421.3308 eV
Coulomb (Steric+OrbInt) Energy -0.7902 eV
XC Energy -431.3866 eV
Solvation -95.9524 eV
Total Bonding Energy -475.3818 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060880
Orthogonalized Fragments: 0.00041398207267
SCF: 0.00030673950451

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-10.69734561 0.31464011 -1.61480563 10.82311409

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.52209239 24.65966773 20.96400102 27.72555141 29.67388417 1.79654097

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.316315 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.781 231.755 323.090
Internal Energy (kcal.mol-1): 0.889 0.889 137.033 138.810
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.090 227.052
G (kJ.mol-1 // kcal.mol-1) -45687.1 // -10919.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.118070 -2.569912 2.608422
W -0.080952 2.535880 2.580933
W 2.564329 2.558721 -0.121154
W -2.563196 2.585016 0.150618
W -2.581338 -2.527236 -0.059521
W -2.653488 -0.079908 -2.509442
As -0.045931 -0.018475 -0.004822
Ta 0.145847 2.481734 -2.602693
Ta 2.505523 -2.643332 -0.015116
Ta -2.585450 0.128837 2.616145
Ta 2.612864 -0.185049 2.550924
Ta 2.701983 0.039470 -2.620871
O 0.933810 -1.004614 0.987502
O -1.141720 -0.914432 -0.934080
O 0.983589 0.914312 -0.998005
O -0.978068 1.010290 1.022380
O -3.117395 -1.205920 1.196530
O 3.191211 -1.187513 -1.176393
O -3.116910 1.133091 -1.105242
O 3.003782 1.235744 1.181880
O 1.463695 -1.350798 -3.251200
O 1.116991 1.212341 3.077917
O -1.273036 1.063692 -3.055430
O -1.180178 -1.185946 3.059192
O -1.231618 2.927954 -1.143269
O -1.201076 -3.002171 1.186241
O 1.081485 3.018260 1.134763
O 1.128139 -3.076356 -1.223150
O 3.450423 -1.582526 1.569276
O -3.510735 -1.556388 -1.461409
O 3.479941 1.618483 -1.461410
O -3.486798 1.563168 1.505107
O 1.444972 -1.550026 3.520788
O 1.551825 1.469449 -3.495549
O -1.536322 1.621688 3.475936
O -1.885947 -1.590965 -3.517231
O -1.483733 -3.449891 -1.441503
O -1.559518 3.465281 1.517452
O 1.426811 -3.471283 1.595426
O 1.498049 3.445281 -1.481811
O -0.277851 -3.791674 3.808994
O 4.056594 -0.089129 -3.801971
O -0.234576 3.742990 -3.826288
O 0.235273 3.828239 3.731676
O 3.730853 -3.960990 -0.243472
O 3.706627 3.836588 0.265226
O -3.768002 3.810722 -0.213461
O -3.777901 -3.785701 0.210537
O -3.935455 0.298221 -3.648029
O -3.828893 -0.165150 3.877972
O 3.822886 0.183303 3.831969
H -1.601759 -2.299980 -2.873027
H -0.472525 -3.266910 -1.315139
H 1.230997 -2.007481 -2.510816

Total CPs

Type CP Number
3,-3 54
3,+1 37
3,-1 78
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.118070 -2.569912 2.608422 0.4361415E+07
2 -0.080952 2.535880 2.580933 0.4361415E+07
3 2.564329 2.558721 -0.121154 0.4361415E+07
4 -2.563196 2.585016 0.150618 0.4361415E+07
5 -2.581338 -2.527236 -0.059521 0.4361415E+07
6 -2.653488 -0.079908 -2.509442 0.4361415E+07
7 -0.045931 -0.018475 -0.004822 0.4276084E+05
8 0.145847 2.481734 -2.602693 0.3882646E+07
9 2.505523 -2.643332 -0.015116 0.3882647E+07
10 -2.585450 0.128837 2.616145 0.3882646E+07
11 2.612864 -0.185049 2.550924 0.3882647E+07
12 2.701983 0.039470 -2.620871 0.3882647E+07
13 0.933810 -1.004614 0.987502 0.3190141E+03
14 -1.141720 -0.914432 -0.934080 0.3190320E+03
15 0.983589 0.914312 -0.998005 0.3190203E+03
16 -0.978068 1.010290 1.022380 0.3189866E+03
17 -3.117395 -1.205920 1.196530 0.3188651E+03
18 3.191211 -1.187513 -1.176393 0.3188042E+03
19 -3.116910 1.133091 -1.105242 0.3188730E+03
20 3.003782 1.235744 1.181880 0.3188350E+03
21 1.463695 -1.350798 -3.251200 0.3186647E+03
22 1.116991 1.212341 3.077917 0.3189148E+03
23 -1.273036 1.063692 -3.055430 0.3188728E+03
24 -1.180178 -1.185946 3.059192 0.3188420E+03
25 -1.231618 2.927954 -1.143269 0.3188736E+03
26 -1.201076 -3.002171 1.186241 0.3188586E+03
27 1.081485 3.018260 1.134763 0.3188657E+03
28 1.128139 -3.076356 -1.223150 0.3189587E+03
29 3.450423 -1.582526 1.569276 0.3188985E+03
30 -3.510735 -1.556388 -1.461409 0.3189243E+03
31 3.479941 1.618483 -1.461410 0.3189334E+03
32 -3.486798 1.563168 1.505107 0.3189047E+03
33 1.444972 -1.550026 3.520788 0.3188947E+03
34 1.551825 1.469449 -3.495549 0.3188575E+03
35 -1.536322 1.621688 3.475936 0.3188970E+03
36 -1.885947 -1.590965 -3.517231 0.3187028E+03
37 -1.483733 -3.449891 -1.441503 0.3187152E+03
38 -1.559518 3.465281 1.517452 0.3189330E+03
39 1.426811 -3.471283 1.595426 0.3189287E+03
40 1.498049 3.445281 -1.481811 0.3188880E+03
41 -0.277851 -3.791674 3.808994 0.3192167E+03
42 4.056594 -0.089129 -3.801971 0.3190763E+03
43 -0.234576 3.742990 -3.826288 0.3191006E+03
44 0.235273 3.828239 3.731676 0.3192171E+03
45 3.730853 -3.960990 -0.243472 0.3190469E+03
46 3.706627 3.836588 0.265226 0.3192189E+03
47 -3.768002 3.810722 -0.213461 0.3192249E+03
48 -3.777901 -3.785701 0.210537 0.3192272E+03
49 -3.935455 0.298221 -3.648029 0.3192319E+03
50 -3.828893 -0.165150 3.877972 0.3191062E+03
51 3.822886 0.183303 3.831969 0.3190915E+03
52 -1.601759 -2.299980 -2.873027 0.4417788E+00
53 -0.472525 -3.266910 -1.315139 0.4031231E+00
54 1.230997 -2.007481 -2.510816 0.4213976E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.546426 1.609460 -0.566893 0.8981225E-02 0.3397028E-01 0.9855240E-03 0.7871787E+00 -0.1529891E+01 0.6775908E-02 -0.5059247E-02 0.1716662E-02
56 0.351621 -1.723845 -0.687064 0.6947507E-02 0.2521055E-01 0.6406257E-03 0.6914261E+00 -0.1870423E+01 0.4928060E-02 -0.3553482E-02 0.1374578E-02
57 -0.613211 -1.645718 0.561104 0.8720618E-02 0.3357039E-01 0.9263612E-03 0.7584067E+00 -0.1481474E+01 0.6655900E-02 -0.4919201E-02 0.1736699E-02
61 -1.819252 -1.755806 1.800798 0.1207901E-01 0.5876906E-01 0.2299337E-02 0.7456184E+00 -0.1252955E+01 0.1162065E-01 -0.8549029E-02 0.3071618E-02
65 -3.054788 0.142887 0.218412 0.5331866E-02 0.2131404E-01 0.5021458E-03 0.5261135E+00 -0.2483948E+01 0.4019573E-02 -0.2710637E-02 0.1308936E-02
70 -1.762752 0.616177 -0.420832 0.8858533E-02 0.3498229E-01 0.9405092E-03 0.7470815E+00 -0.1404889E+01 0.6919324E-02 -0.5093076E-02 0.1826248E-02
74 -2.205774 1.087646 1.432407 0.2597543E-01 0.9824538E-01 0.1233448E-01 0.1597983E+01 -0.2856993E+01 0.2291566E-01 -0.2126999E-01 0.1645679E-02
79 -0.574677 0.565361 -1.677319 0.8233975E-02 0.3160382E-01 0.8063839E-03 0.7320760E+00 -0.1459224E+01 0.6231320E-02 -0.4561685E-02 0.1669635E-02
80 -2.305430 -1.133894 -1.257159 0.3073425E-01 0.1282098E+00 0.2338763E-01 0.1620800E+01 -0.5765797E+01 0.3002674E-01 -0.2800103E-01 0.2025713E-02
85 -1.833656 1.688731 -1.765671 0.1185268E-01 0.5747465E-01 0.2226895E-02 0.7387501E+00 -0.1273075E+01 0.1134825E-01 -0.8327837E-02 0.3020412E-02
86 -0.576625 -0.528702 1.701782 0.8363762E-02 0.3197116E-01 0.8120444E-03 0.7427755E+00 -0.1440306E+01 0.6318001E-02 -0.4643212E-02 0.1674788E-02
87 -1.175964 2.217557 1.327217 0.2829052E-01 0.1132653E+00 0.1812858E-01 0.1598029E+01 -0.5091792E+01 0.2641926E-01 -0.2452220E-01 0.1897058E-02
90 -2.225649 -2.174232 -2.032543 0.1266456E-01 0.5625781E-01 0.2210374E-02 0.8428436E+00 -0.1311258E+01 0.1135199E-01 -0.8639529E-02 0.2712462E-02
91 -1.764753 -0.464457 0.656011 0.8300352E-02 0.3145073E-01 0.7753003E-03 0.7455498E+00 -0.1425924E+01 0.6218792E-02 -0.4574901E-02 0.1643891E-02
96 -0.206305 -0.505962 -3.132764 0.2479789E-02 0.9163380E-02 0.7223387E-04 0.3416505E+00 -0.1500792E+01 0.1657675E-02 -0.1024504E-02 0.6331702E-03
97 0.138752 -2.985969 0.186111 0.5206244E-02 0.2043028E-01 0.4186046E-03 0.5274885E+00 -0.1896781E+01 0.3854077E-02 -0.2600585E-02 0.1253492E-02
100 -1.437400 1.084612 2.224404 0.2666317E-01 0.1018838E+00 0.1283511E-01 0.1609513E+01 -0.2588492E+01 0.2381326E-01 -0.2215559E-01 0.1657678E-02
103 -1.521619 -1.907917 -1.918498 0.1181858E-01 0.5360905E-01 0.2097866E-02 0.7882255E+00 -0.1334822E+01 0.1069551E-01 -0.7988756E-02 0.2706753E-02
104 -0.195221 2.899573 0.128278 0.5724188E-02 0.2329175E-01 0.6616761E-03 0.5419188E+00 -0.6806332E+01 0.4407884E-02 -0.2992832E-02 0.1415052E-02
106 -0.238618 -1.328195 -2.530532 0.2888335E-02 0.1101740E-01 0.8728899E-04 0.3663927E+00 -0.1284462E+01 0.2004428E-02 -0.1254507E-02 0.7499208E-03
107 1.659845 0.520777 0.574770 0.7842093E-02 0.2991494E-01 0.7139845E-03 0.7130362E+00 -0.1444964E+01 0.5874592E-02 -0.4270448E-02 0.1604144E-02
108 1.513737 0.920800 -2.196023 0.2404408E-01 0.8910887E-01 0.9432826E-02 0.1548956E+01 -0.2341784E+01 0.2060255E-01 -0.1892788E-01 0.1674668E-02
116 1.371621 -1.088261 2.216033 0.2466972E-01 0.9313610E-01 0.1067769E-01 0.1546805E+01 -0.2576338E+01 0.2152533E-01 -0.1976663E-01 0.1758700E-02
121 0.145570 2.925805 -0.220529 0.5571851E-02 0.2253208E-01 0.5215381E-03 0.5355637E+00 -0.1998110E+01 0.4258153E-02 -0.2883287E-02 0.1374866E-02
122 0.473177 -0.978351 -1.783228 0.3887909E-02 0.1497742E-01 0.2075148E-03 0.4422857E+00 -0.1564337E+01 0.2772249E-02 -0.1800143E-02 0.9721060E-03
123 0.142418 -0.145794 3.001038 0.5052567E-02 0.2008852E-01 0.4392723E-03 0.5103311E+00 -0.2404341E+01 0.3775245E-02 -0.2528360E-02 0.1246885E-02
124 0.548501 0.504278 1.719253 0.7946474E-02 0.3061525E-01 0.7386888E-03 0.7122506E+00 -0.1431758E+01 0.6011114E-02 -0.4368415E-02 0.1642699E-02
129 0.535978 1.657446 0.486973 0.8639534E-02 0.3369518E-01 0.9117063E-03 0.7439252E+00 -0.1453467E+01 0.6660308E-02 -0.4896822E-02 0.1763486E-02
130 1.731709 -0.604282 -0.538398 0.7087271E-02 0.2626498E-01 0.5265015E-03 0.6860691E+00 -0.1396737E+01 0.5128313E-02 -0.3690381E-02 0.1437932E-02
133 1.979825 -2.034125 2.026740 0.1151429E-01 0.4881918E-01 0.1316335E-02 0.8287389E+00 -0.1070279E+01 0.9822295E-02 -0.7439794E-02 0.2382500E-02
134 1.433993 -2.221251 0.972089 0.2416818E-01 0.9246971E-01 0.9264690E-02 0.1505521E+01 -0.1984399E+01 0.2121225E-01 -0.1930707E-01 0.1905180E-02
139 1.728790 1.781418 1.791216 0.1182802E-01 0.5757132E-01 0.2229713E-02 0.7349540E+00 -0.1270970E+01 0.1135823E-01 -0.8323632E-02 0.3034598E-02
142 1.130606 2.150381 -1.328264 0.2587724E-01 0.9914769E-01 0.1385249E-01 0.1573478E+01 -0.4934299E+01 0.2302489E-01 -0.2126286E-01 0.1762029E-02
147 1.973279 -1.838161 -1.798152 0.1384748E-01 0.5827480E-01 0.2659260E-02 0.9442422E+00 -0.1425534E+01 0.1200520E-01 -0.9441694E-02 0.2563503E-02
159 2.218933 0.967908 -1.485076 0.2242640E-01 0.8394205E-01 0.7776244E-02 0.1464085E+01 -0.2052806E+01 0.1911110E-01 -0.1723669E-01 0.1874410E-02
162 2.159462 -1.508030 1.000252 0.2324631E-01 0.8402787E-01 0.8373215E-02 0.1552791E+01 -0.2321726E+01 0.1944122E-01 -0.1787547E-01 0.1565749E-02
168 3.025621 -0.080515 0.107468 0.4679195E-02 0.1778172E-01 0.3895835E-03 0.5072919E+00 -0.5798507E+01 0.3339476E-02 -0.2233521E-02 0.1105955E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.058428 -2.000627 -0.806711 0.1437187E+00 0.5663292E+00 0.1090770E+01 0.4798069E+01 0.5929832E-01 0.2076085E+00 -0.2736346E+00 -0.6602617E-01
59 -3.089912 -0.861368 -1.944165 0.1242328E+00 0.4774693E+00 0.7752513E+00 0.4464042E+01 0.1906767E-01 0.1683883E+00 -0.2174094E+00 -0.4902102E-01
62 -1.860527 -0.484016 -1.681473 0.5313846E-01 0.2140761E+00 0.1187163E+00 0.2417649E+01 0.1862577E-01 0.5724438E-01 -0.6096975E-01 -0.3725365E-02
64 -3.213372 3.246507 -0.045020 0.2315780E+00 0.8543096E+00 0.2890097E+01 0.7044119E+01 0.5872131E-02 0.3931290E+00 -0.5726807E+00 -0.1795516E+00
66 -2.022044 0.917381 3.058947 0.1171000E+00 0.4798400E+00 0.7431193E+00 0.4025115E+01 0.2152164E-01 0.1604488E+00 -0.2009376E+00 -0.4048881E-01
67 -3.253396 -0.028106 3.294128 0.2093824E+00 0.7893337E+00 0.2367816E+01 0.6445446E+01 0.2679168E-02 0.3435393E+00 -0.4897451E+00 -0.1462058E+00
68 -3.345387 0.122852 -3.123807 0.2320167E+00 0.8662080E+00 0.2930576E+01 0.6969309E+01 0.4141917E-02 0.3959043E+00 -0.5752566E+00 -0.1793523E+00
69 -2.884629 0.567852 -1.757523 0.1505898E+00 0.6345001E+00 0.1285549E+01 0.4629215E+01 0.2301506E-01 0.2281349E+00 -0.2976448E+00 -0.6950988E-01
71 -1.823290 -1.681936 -0.482702 0.5421552E-01 0.2174001E+00 0.1223479E+00 0.2461649E+01 0.1712587E-01 0.5853180E-01 -0.6271357E-01 -0.4181776E-02
72 -3.226995 -3.206335 0.084516 0.2310884E+00 0.8629054E+00 0.2905766E+01 0.6949394E+01 0.3255788E-03 0.3936788E+00 -0.5716312E+00 -0.1779524E+00
73 -2.841974 1.810381 -0.512882 0.1214571E+00 0.5002896E+00 0.7879177E+00 0.4102954E+01 0.1775733E-01 0.1689093E+00 -0.2127462E+00 -0.4383692E-01
75 -3.049944 0.886448 2.020287 0.1145706E+00 0.4702435E+00 0.7089356E+00 0.3960458E+01 0.1348128E-01 0.1559731E+00 -0.1943852E+00 -0.3841218E-01
76 -3.040357 2.028647 0.870336 0.1479357E+00 0.5790602E+00 0.1149408E+01 0.4924297E+01 0.2685558E-01 0.2153211E+00 -0.2858771E+00 -0.7055601E-01
78 -2.852735 -1.818204 0.611611 0.1565251E+00 0.6430934E+00 0.1363952E+01 0.4871309E+01 0.1230458E-01 0.2377117E+00 -0.3146500E+00 -0.7693833E-01
82 -2.855208 -0.577639 1.861521 0.1131996E+00 0.4876438E+00 0.7301225E+00 0.3743276E+01 0.1693925E-01 0.1573317E+00 -0.1927524E+00 -0.3542073E-01
83 -2.240671 -0.890672 -3.019398 0.1367175E+00 0.5086615E+00 0.9399351E+00 0.4915386E+01 0.1121764E+00 0.1889548E+00 -0.2507441E+00 -0.6178936E-01
84 -1.982405 -3.000375 -0.782797 0.1307158E+00 0.4808239E+00 0.8371513E+00 0.4825108E+01 0.8083498E-01 0.1768051E+00 -0.2334043E+00 -0.5659915E-01
88 -1.842065 -2.763693 0.605157 0.1479090E+00 0.6223022E+00 0.1235297E+01 0.4580745E+01 0.1359315E-01 0.2224923E+00 -0.2894091E+00 -0.6691679E-01
89 -1.584192 -2.680460 -2.376173 0.3449779E-01 0.9889939E-01 0.4482130E-01 0.2547250E+01 0.2253683E-01 0.2697996E-01 -0.2923507E-01 -0.2255112E-02
92 -1.848732 2.753679 -0.540239 0.1611361E+00 0.6687788E+00 0.1462614E+01 0.4916458E+01 0.1392547E-01 0.2484641E+00 -0.3297334E+00 -0.8126937E-01
93 -2.018802 3.038238 0.880196 0.1558285E+00 0.6039124E+00 0.1283138E+01 0.5148934E+01 0.5234842E-01 0.2302148E+00 -0.3094515E+00 -0.7923668E-01
95 -1.836768 -0.570085 2.838725 0.1270920E+00 0.5465060E+00 0.9310915E+00 0.4050873E+01 0.1159015E-01 0.1833271E+00 -0.2300277E+00 -0.4670059E-01
98 -1.910880 0.530867 -2.788562 0.1670603E+00 0.6874446E+00 0.1575517E+01 0.5079617E+01 0.1018515E-01 0.2600722E+00 -0.3482833E+00 -0.8821109E-01
99 -1.745039 0.554005 1.779649 0.4257149E-01 0.1799225E+00 0.7818204E-01 0.1987890E+01 0.1393234E-01 0.4488984E-01 -0.4479906E-01 0.9078378E-04
101 -1.738860 1.761002 0.576373 0.4676645E-01 0.1865638E+00 0.8505532E-01 0.2242211E+01 0.1788877E-01 0.4852378E-01 -0.5040661E-01 -0.1882824E-02
105 -0.207945 -1.465356 -3.365295 0.4308382E-02 0.1506548E-01 0.4163932E-03 0.5217797E+00 0.1291362E+00 0.2838450E-02 -0.1910529E-02 0.9279209E-03
109 -0.698503 -3.306240 -1.341539 0.2826668E+00 -0.1327977E+01 0.4249308E+01 -0.6317528E+01 0.3038632E-02 0.1282343E+00 -0.5884629E+00 -0.4602286E+00
110 0.037816 -3.207783 -1.287396 0.5683899E-01 0.1236724E+00 0.1299228E+00 0.4681851E+01 0.3983712E-02 0.4473772E-01 -0.5855734E-01 -0.1381962E-01
111 -0.603661 1.730777 -2.831190 0.1023870E+00 0.4447337E+00 0.5926002E+00 0.3472064E+01 0.1908431E-01 0.1384616E+00 -0.1657398E+00 -0.2727819E-01
112 -0.521435 1.738669 1.765423 0.5119424E-01 0.2056845E+00 0.1072795E+00 0.2364722E+01 0.2000013E-01 0.5454686E-01 -0.5767259E-01 -0.3125738E-02
113 -0.857730 2.040347 3.040539 0.1458619E+00 0.5667777E+00 0.1108827E+01 0.4914019E+01 0.2813211E-01 0.2105111E+00 -0.2793278E+00 -0.6881670E-01
114 -0.582080 -2.782770 1.852110 0.1246253E+00 0.5163438E+00 0.8404356E+00 0.4149709E+01 0.7989522E-02 0.1753355E+00 -0.2215850E+00 -0.4624953E-01
115 -0.571412 -1.830149 2.833972 0.1377734E+00 0.5703884E+00 0.1039200E+01 0.4440018E+01 0.1316709E-01 0.2005870E+00 -0.2585769E+00 -0.5798992E-01
117 -0.861580 3.009612 2.008790 0.1112321E+00 0.4365896E+00 0.6161040E+00 0.4060599E+01 0.2409082E-01 0.1466322E+00 -0.1841171E+00 -0.3748483E-01
118 -0.581929 2.707145 -1.829366 0.1030692E+00 0.4495949E+00 0.6019943E+00 0.3472749E+01 0.2164079E-01 0.1399879E+00 -0.1675771E+00 -0.2758919E-01
119 -0.142913 2.902974 0.073859 0.5725676E-02 0.2296718E-01 0.7006093E-03 0.5498152E+00 0.6298498E+01 0.4354018E-02 -0.2966241E-02 0.1387777E-02
120 0.547042 1.658618 -1.759502 0.4608732E-01 0.1963203E+00 0.9534745E-01 0.2079459E+01 0.2108970E-01 0.4973005E-01 -0.5038003E-01 -0.6499731E-03
125 -0.578055 -0.448656 -0.452077 0.1877718E+00 0.5100023E+00 0.1368812E+01 0.8319393E+01 0.2544123E-01 0.2617883E+00 -0.3960760E+00 -0.1342877E+00
127 -0.491782 0.478248 0.489105 0.1743271E+00 0.4521907E+00 0.1120021E+01 0.8290226E+01 0.9175311E-02 0.2315636E+00 -0.3500795E+00 -0.1185159E+00
132 0.512544 -1.751588 1.762156 0.4647770E-01 0.1868813E+00 0.8507498E-01 0.2215415E+01 0.2548790E-01 0.4839770E-01 -0.5007508E-01 -0.1677374E-02
135 0.088435 3.233378 3.201632 0.2301941E+00 0.8539406E+00 0.2864409E+01 0.6977112E+01 0.1332005E-02 0.3905751E+00 -0.5676650E+00 -0.1770899E+00
136 0.449436 0.432638 -0.482507 0.1821200E+00 0.4816479E+00 0.1253590E+01 0.8371686E+01 0.4341881E-02 0.2482832E+00 -0.3761544E+00 -0.1278712E+00
137 0.816578 -3.036973 2.055479 0.1663817E+00 0.6537267E+00 0.1488812E+01 0.5305500E+01 0.4915322E-01 0.2534689E+00 -0.3435061E+00 -0.9003724E-01
138 0.826282 -2.016206 3.080021 0.1575201E+00 0.6084529E+00 0.1308018E+01 0.5203305E+01 0.3449878E-01 0.2333241E+00 -0.3145349E+00 -0.8121085E-01
140 0.560454 1.822986 2.834104 0.1768615E+00 0.7195897E+00 0.1761520E+01 0.5336423E+01 0.1538423E-01 0.2799330E+00 -0.3799687E+00 -0.1000356E+00
141 0.892433 1.935008 -3.066410 0.1398534E+00 0.5636402E+00 0.1067622E+01 0.4606803E+01 0.2743321E-01 0.2021308E+00 -0.2633516E+00 -0.6122079E-01
143 0.861444 2.979575 -2.001090 0.1211533E+00 0.4920911E+00 0.7954287E+00 0.4153936E+01 0.2221517E-01 0.1671866E+00 -0.2113505E+00 -0.4416386E-01
144 0.539262 2.777480 1.806586 0.1492095E+00 0.6205962E+00 0.1244033E+01 0.4660847E+01 0.1420516E-01 0.2239537E+00 -0.2927583E+00 -0.6880464E-01
146 1.803695 0.461274 -1.776412 0.3364253E-01 0.1407283E+00 0.4466750E-01 0.1716773E+01 0.4602974E-01 0.3352133E-01 -0.3186057E-01 0.1660755E-02
149 1.686529 -1.784520 0.472090 0.3700859E-01 0.1563175E+00 0.5691534E-01 0.1811799E+01 0.2185373E-01 0.3785357E-01 -0.3662777E-01 0.1225799E-02
150 1.284058 -1.858994 -2.676733 0.2981347E+00 -0.1423583E+01 0.4740336E+01 -0.6440477E+01 0.2177449E-02 0.1447592E+00 -0.6454141E+00 -0.5006549E+00
151 1.775063 2.786235 0.544781 0.1217881E+00 0.5058336E+00 0.7978762E+00 0.4076432E+01 0.1312160E-01 0.1702221E+00 -0.2139858E+00 -0.4376372E-01
152 1.987231 -0.904512 3.050886 0.1094073E+00 0.4508059E+00 0.6452890E+00 0.3825612E+01 0.1284969E-01 0.1469930E+00 -0.1812845E+00 -0.3429152E-01
153 2.045082 -0.703077 -2.937003 0.1366012E+00 0.5272155E+00 0.9943241E+00 0.4735680E+01 0.1080392E+00 0.1918994E+00 -0.2519949E+00 -0.6009552E-01
154 1.733140 -0.577104 1.730564 0.4135121E-01 0.1759887E+00 0.7396351E-01 0.1936164E+01 0.2803032E-01 0.4352907E-01 -0.4306097E-01 0.4681006E-03
155 1.736889 1.704788 -0.548263 0.4185352E-01 0.1648406E+00 0.6444296E-01 0.2109125E+01 0.1542854E-01 0.4195965E-01 -0.4270916E-01 -0.7495114E-03
156 2.086993 0.795397 -3.071414 0.1129087E+00 0.4613015E+00 0.6814284E+00 0.3940104E+01 0.1127977E-01 0.1526159E+00 -0.1899064E+00 -0.3729053E-01
157 1.823278 0.552104 2.820383 0.8884745E-01 0.3897729E+00 0.4374422E+00 0.3127590E+01 0.2111701E-01 0.1157559E+00 -0.1340685E+00 -0.1831267E-01
158 1.933927 -3.066544 0.832387 0.9248219E-01 0.3834158E+00 0.4519038E+00 0.3399173E+01 0.3226694E-02 0.1182067E+00 -0.1405594E+00 -0.2235271E-01
160 2.860165 -1.868671 -0.631179 0.1248787E+00 0.5223705E+00 0.8730337E+00 0.4115744E+01 0.2178372E-01 0.1766427E+00 -0.2226928E+00 -0.4605008E-01
161 2.993075 -2.079198 0.818652 0.8922877E-01 0.3681366E+00 0.4075692E+00 0.3335126E+01 0.2800554E-01 0.1125137E+00 -0.1329932E+00 -0.2047954E-01
163 3.162653 -3.350885 -0.137315 0.1998821E+00 0.7501456E+00 0.2138821E+01 0.6277079E+01 0.9115132E-02 0.3212210E+00 -0.4549057E+00 -0.1336847E+00
164 3.040053 2.046172 -0.838578 0.1700270E+00 0.6611742E+00 0.1554234E+01 0.5438681E+01 0.3692965E-01 0.2600255E+00 -0.3547575E+00 -0.9473197E-01
165 2.784485 1.849461 0.573545 0.1526943E+00 0.6345395E+00 0.1306204E+01 0.4737243E+01 0.1174545E-01 0.2310052E+00 -0.3033756E+00 -0.7237036E-01
166 3.180904 3.248608 0.086663 0.2316062E+00 0.8471348E+00 0.2872401E+01 0.7105223E+01 0.1450384E-02 0.3919842E+00 -0.5721847E+00 -0.1802005E+00
167 2.950395 -0.615681 -1.851877 0.1343433E+00 0.5620733E+00 0.1019538E+01 0.4320299E+01 0.2433987E-01 0.1948591E+00 -0.2491998E+00 -0.5434075E-01
169 3.049418 -0.930652 2.020688 0.1582850E+00 0.6282080E+00 0.1372489E+01 0.5080534E+01 0.3852333E-01 0.2376860E+00 -0.3183200E+00 -0.8063400E-01
170 3.262849 0.011720 3.238885 0.2069047E+00 0.7805008E+00 0.2310361E+01 0.6390338E+01 0.5770493E-02 0.3379028E+00 -0.4806804E+00 -0.1427776E+00
171 3.429580 -0.029408 -3.255395 0.2062997E+00 0.7674691E+00 0.2271032E+01 0.6467203E+01 0.3946181E-02 0.3347190E+00 -0.4775707E+00 -0.1428517E+00
172 3.100171 0.869975 -2.004277 0.9228151E-01 0.3890931E+00 0.4554671E+00 0.3337471E+01 0.7573662E-02 0.1189566E+00 -0.1406400E+00 -0.2168336E-01
173 -0.094837 -3.229185 3.256155 0.2308157E+00 0.8511575E+00 0.2869207E+01 0.7031461E+01 0.4178177E-02 0.3912296E+00 -0.5696699E+00 -0.1784402E+00
174 -0.057329 3.159244 -3.259905 0.2081277E+00 0.7895619E+00 0.2349342E+01 0.6379355E+01 0.4233704E-02 0.3414643E+00 -0.4855381E+00 -0.1440738E+00
175 0.423897 -0.494050 0.474860 0.1820567E+00 0.4816180E+00 0.1254753E+01 0.8367358E+01 0.6149438E-02 0.2481809E+00 -0.3759573E+00 -0.1277764E+00
176 1.214188 -2.352649 -2.084686 0.4984847E-01 0.1232211E+00 0.9608127E-01 0.3775849E+01 0.8115207E-02 0.3992285E-01 -0.4904044E-01 -0.9117583E-02
177 1.764574 -2.870598 -0.655409 0.1664970E+00 0.6619397E+00 0.1516861E+01 0.5245725E+01 0.1202025E-01 0.2550047E+00 -0.3445244E+00 -0.8951976E-01
178 1.985309 3.014366 -0.843671 0.1437200E+00 0.5607799E+00 0.1077078E+01 0.4845618E+01 0.2303477E-01 0.2066852E+00 -0.2731754E+00 -0.6649023E-01
179 -1.665863 -2.139408 -3.017451 0.3166590E+00 -0.1581472E+01 0.5479296E+01 -0.6410196E+01 0.3361956E-02 0.1588191E+00 -0.7130063E+00 -0.5541872E+00
180 2.807854 0.567269 1.823833 0.1150105E+00 0.4975736E+00 0.7590471E+00 0.3766909E+01 0.1101013E-01 0.1610254E+00 -0.1976573E+00 -0.3663196E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.176477 1.081933 -1.137272 0.5241621E-02 0.2018732E-01 0.1551225E-03 0.5398965E+00 -0.3726652E+00 0.3818681E-02 -0.2590532E-02 0.1228149E-02
63 -1.871411 -1.892593 -1.868950 0.1129583E-01 0.5192510E-01 0.1076271E-02 0.7546852E+00 -0.5803775E+00 0.1028698E-01 -0.7592684E-02 0.2694296E-02
77 0.020583 2.278474 -0.065763 0.4750683E-02 0.1940194E-01 0.1720774E-03 0.4768277E+00 -0.3922370E+00 0.3619130E-02 -0.2387777E-02 0.1231354E-02
81 -1.179231 -1.083495 1.165874 0.5067294E-02 0.1930308E-01 0.1362587E-03 0.5336790E+00 -0.1895478E+00 0.3646415E-02 -0.2467061E-02 0.1179355E-02
94 -2.430856 0.091288 0.164411 0.4551870E-02 0.1865964E-01 0.1562900E-03 0.4616998E+00 -0.2667249E+00 0.3468905E-02 -0.2272899E-02 0.1196005E-02
102 -0.085038 -2.293080 -0.076581 0.4231910E-02 0.1691202E-01 0.1169003E-03 0.4511404E+00 -0.3290389E+00 0.3136574E-02 -0.2045143E-02 0.1091431E-02
126 0.014569 -0.017491 2.375838 0.4363119E-02 0.1753035E-01 0.1422258E-03 0.4579495E+00 -0.3215749E+00 0.3256226E-02 -0.2129864E-02 0.1126362E-02
128 1.108995 1.075934 1.143252 0.4800286E-02 0.1848460E-01 0.1248803E-03 0.5092312E+00 -0.1831274E+00 0.3472972E-02 -0.2324795E-02 0.1148178E-02
131 0.799517 -1.105639 -1.453339 0.3776797E-02 0.1415001E-01 0.1144698E-03 0.4460626E+00 -0.8244793E+00 0.2621327E-02 -0.1705150E-02 0.9161764E-03
145 2.369144 -0.049608 0.025025 0.3914829E-02 0.1542881E-01 0.1053773E-03 0.4343122E+00 -0.2218231E+00 0.2850674E-02 -0.1844145E-02 0.1006529E-02
148 1.939002 -1.990136 1.978975 0.1150908E-01 0.4861832E-01 0.1160636E-02 0.8315358E+00 -0.9146440E+00 0.9787549E-02 -0.7420517E-02 0.2367032E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.396449 2.398398 30
2 115 1 24 1.950385 1.950741 26
3 114 1 26 1.987357 1.987762 27
4 138 1 33 1.906109 1.906547 29
5 137 1 39 1.884525 1.884993 27
6 173 1 41 1.758075 1.758085 22
7 175 2 13 1.707943 1.707958 21
8 125 2 14 1.693226 1.693277 25
9 136 2 15 1.707752 1.707768 22
10 127 2 16 1.726957 1.726977 23
11 120 3 15 2.394504 2.396741 30
12 111 3 23 2.056464 2.056670 26
13 118 3 25 2.055831 2.056044 27
14 141 3 34 1.949022 1.949323 28
15 143 3 40 2.003310 2.003648 28
16 174 3 43 1.797963 1.797973 22
17 112 4 16 2.358247 2.359778 32
18 140 4 22 1.853056 1.853301 25
19 144 4 27 1.917122 1.917563 27
20 113 4 35 1.937752 1.938270 28
21 117 4 38 2.044734 2.045228 28
22 135 4 44 1.759091 1.759102 24
23 149 5 13 2.482120 2.483972 29
24 160 5 18 1.984474 1.984628 26
25 177 5 28 1.882563 1.882669 23
26 161 5 29 2.128013 2.128344 28
27 158 5 39 2.107835 2.108099 26
28 163 5 45 1.813782 1.813806 23
29 155 6 15 2.443704 2.445360 29
30 165 6 20 1.908215 1.908561 25
31 151 6 27 1.996830 1.997259 25
32 164 6 31 1.875814 1.876185 24
33 178 6 40 1.942763 1.943309 24
34 166 6 46 1.757008 1.757020 23
35 101 7 16 2.398408 2.400097 31
36 73 7 19 1.997967 1.998363 25
37 92 7 25 1.888080 1.888408 25
38 76 7 32 1.931802 1.932326 25
39 93 7 38 1.910621 1.911096 29
40 64 7 47 1.756835 1.756845 24
41 71 8 14 2.332057 2.334007 27
42 78 8 17 1.900237 1.900589 27
43 88 8 26 1.919013 1.919483 27
44 58 8 30 1.942065 1.942625 25
45 84 8 37 1.991457 1.992332 26
46 72 8 48 1.757393 1.757408 21
47 62 9 14 2.337442 2.339337 27
48 69 9 19 1.912565 1.913049 25
49 98 9 23 1.873919 1.874184 27
50 59 9 30 2.003307 2.003865 24
51 83 9 36 1.971814 1.972796 28
52 68 9 49 1.755791 1.755801 22
53 99 10 16 2.429140 2.431078 30
54 82 10 17 2.019863 2.020159 25
55 95 10 24 1.974775 1.975076 28
56 75 10 32 2.025867 2.026161 24
57 66 10 35 2.017055 2.017403 27
58 67 10 50 1.795769 1.795774 23
59 154 11 13 2.436226 2.438432 28
60 180 11 20 2.011405 2.011685 24
61 157 11 22 2.113778 2.114009 26
62 169 11 29 1.902125 1.902345 24
63 152 11 33 2.041511 2.041806 24
64 170 11 51 1.800253 1.800267 24
65 146 12 15 2.520302 2.522363 29
66 167 12 18 1.957384 1.957636 25
67 153 12 21 1.965583 1.966189 25
68 172 12 31 2.107808 2.108084 25
69 156 12 34 2.032920 2.033196 27
70 171 12 42 1.801806 1.801814 24
71 105 21 36 3.368761 3.370258 35
72 150 21 54 1.016636 1.016695 19
73 119 25 27 3.247774 3.259530 35
74 110 28 53 1.614589 1.615488 23
75 176 28 54 1.676650 1.678513 22
76 179 36 52 0.999232 0.999291 17
77 89 37 52 1.839969 1.845634 28
78 109 37 53 1.035370 1.035493 18

Timing

Factor
Cpu 261042.73
System 513.82
Elapsed 262951.47


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