GENERAL INFO

Title: /AsTaW As01Ta01W10O39-2H-iso-4320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114787
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39TaW10
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: -6
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 0.77
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.71
System 0.08
Elapsed 4.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.38

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -385.3837 eV
Kinetic Energy 414.4164 eV
Coulomb (Steric+OrbInt) Energy -41.7377 eV
XC Energy -404.6053 eV
Solvation -42.5016 eV
Total Bonding Energy -459.8118 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063357
Orthogonalized Fragments: 0.00043948579881
SCF: 0.00032970027810

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
-1.08507226 -5.11640886 -0.01481722 5.23022380

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.33026297 -10.08404050 -11.01619712 9.81090633 9.71339338 10.51935664

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.149281 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.566 41.749 226.299 317.613
Internal Energy (kcal.mol-1): 0.889 0.889 132.374 134.152
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.339 223.301
G (kJ.mol-1 // kcal.mol-1) -44197.5 // -10563.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.094048 -2.556395 2.546852
W 0.105755 2.504275 -2.531681
W -0.090009 2.567053 2.553253
W 2.476696 -2.594393 0.018401
W -2.567055 2.492019 0.087674
W -2.625931 -2.518955 -0.096731
W -2.535779 -0.243293 -2.685985
W -2.545378 0.132867 2.599107
W 2.563210 -0.122009 2.540515
W 2.633171 0.120679 -2.562256
As -0.079053 -0.058678 -0.068789
Ta 2.585026 2.592528 -0.089218
O 0.934566 -1.011445 0.927728
O -1.080605 -1.027872 -1.028871
O 0.951336 0.938083 -0.994446
O -0.981375 0.961989 0.977249
O -3.018558 -1.112513 1.166232
O 3.070935 -1.150733 -1.130252
O -3.004687 1.142416 -1.059110
O 3.048390 1.168098 1.241556
O 1.335323 -1.211573 -3.070893
O 1.115758 1.135784 3.006657
O -1.164953 1.109858 -2.966050
O -1.180341 -1.145888 3.039531
O -1.139000 3.014479 -1.132900
O -1.204059 -2.969534 1.199516
O 1.144867 3.078801 1.218147
O 1.198228 -3.074995 -1.158381
O 3.367402 -1.513979 1.560179
O -3.471061 -1.571430 -1.532207
O 3.466787 1.489905 -1.517464
O -3.428267 1.526544 1.582902
O 1.445133 -1.499624 3.427108
O 1.526436 1.458007 -3.429366
O -1.519050 1.505632 3.456783
O -1.871355 -1.429267 -3.794543
O -1.607575 -3.671624 -1.282593
O -1.513714 3.388646 1.553420
O 1.488917 -3.423221 1.539482
O 1.489000 3.411723 -1.579219
O -0.233708 -3.761042 3.758462
O 3.866800 -0.145672 -3.761971
O -0.246265 3.662106 -3.782259
O 0.201402 3.741168 3.805843
O 3.739569 -3.782816 -0.196788
O 3.810102 3.844426 0.205019
O -3.765554 3.725621 -0.210264
O -3.895280 -3.643220 0.287991
O -3.902865 0.377720 -3.592649
O -3.757725 -0.206386 3.799374
O 3.720690 0.165321 3.809049
H 1.115597 -1.927365 -2.401447
H -0.639041 -3.436925 -1.291201

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 80
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.094048 -2.556395 2.546852 0.4361414E+07
2 0.105755 2.504275 -2.531681 0.4361414E+07
3 -0.090009 2.567053 2.553253 0.4361414E+07
4 2.476696 -2.594393 0.018401 0.4361415E+07
5 -2.567055 2.492019 0.087674 0.4361414E+07
6 -2.625931 -2.518955 -0.096731 0.4361414E+07
7 -2.535779 -0.243293 -2.685985 0.4361415E+07
8 -2.545378 0.132867 2.599107 0.4361414E+07
9 2.563210 -0.122009 2.540515 0.4361415E+07
10 2.633171 0.120679 -2.562256 0.4361415E+07
11 -0.079053 -0.058678 -0.068789 0.4276085E+05
12 2.585026 2.592528 -0.089218 0.3882646E+07
13 0.934566 -1.011445 0.927728 0.3190213E+03
14 -1.080605 -1.027872 -1.028871 0.3190789E+03
15 0.951336 0.938083 -0.994446 0.3190118E+03
16 -0.981375 0.961989 0.977249 0.3190087E+03
17 -3.018558 -1.112513 1.166232 0.3188680E+03
18 3.070935 -1.150733 -1.130252 0.3188404E+03
19 -3.004687 1.142416 -1.059110 0.3190075E+03
20 3.048390 1.168098 1.241556 0.3188531E+03
21 1.335323 -1.211573 -3.070893 0.3187218E+03
22 1.115758 1.135784 3.006657 0.3188636E+03
23 -1.164953 1.109858 -2.966050 0.3188292E+03
24 -1.180341 -1.145888 3.039531 0.3188672E+03
25 -1.139000 3.014479 -1.132900 0.3188509E+03
26 -1.204059 -2.969534 1.199516 0.3188654E+03
27 1.144867 3.078801 1.218147 0.3188610E+03
28 1.198228 -3.074995 -1.158381 0.3191490E+03
29 3.367402 -1.513979 1.560179 0.3189817E+03
30 -3.471061 -1.571430 -1.532207 0.3189229E+03
31 3.466787 1.489905 -1.517464 0.3189303E+03
32 -3.428267 1.526544 1.582902 0.3189445E+03
33 1.445133 -1.499624 3.427108 0.3189431E+03
34 1.526436 1.458007 -3.429366 0.3189361E+03
35 -1.519050 1.505632 3.456783 0.3189505E+03
36 -1.871355 -1.429267 -3.794543 0.3192829E+03
37 -1.607575 -3.671624 -1.282593 0.3187257E+03
38 -1.513714 3.388646 1.553420 0.3189566E+03
39 1.488917 -3.423221 1.539482 0.3189371E+03
40 1.489000 3.411723 -1.579219 0.3189313E+03
41 -0.233708 -3.761042 3.758462 0.3193117E+03
42 3.866800 -0.145672 -3.761971 0.3192960E+03
43 -0.246265 3.662106 -3.782259 0.3193123E+03
44 0.201402 3.741168 3.805843 0.3192985E+03
45 3.739569 -3.782816 -0.196788 0.3192770E+03
46 3.810102 3.844426 0.205019 0.3191726E+03
47 -3.765554 3.725621 -0.210264 0.3192868E+03
48 -3.895280 -3.643220 0.287991 0.3193192E+03
49 -3.902865 0.377720 -3.592649 0.3192537E+03
50 -3.757725 -0.206386 3.799374 0.3193124E+03
51 3.720690 0.165321 3.809049 0.3192982E+03
52 1.115597 -1.927365 -2.401447 0.4325274E+00
53 -0.639041 -3.436925 -1.291201 0.4415058E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.687529 0.495974 -0.535348 0.1003079E-01 0.3807939E-01 0.1281865E-02 0.8442703E+00 -0.1581010E+01 0.7686120E-02 -0.5852391E-02 0.1833729E-02
55 -1.694758 -0.527739 0.539558 0.9507818E-02 0.3637300E-01 0.1122745E-02 0.8084172E+00 -0.1522243E+01 0.7287356E-02 -0.5481463E-02 0.1805893E-02
56 -2.919928 -0.292694 -0.282087 0.5957575E-02 0.2485038E-01 0.5213274E-03 0.5429118E+00 -0.1440557E+01 0.4703879E-02 -0.3195163E-02 0.1508717E-02
57 -0.122473 2.955937 0.160940 0.5381198E-02 0.2175219E-01 0.5731263E-03 0.5234902E+00 -0.4801791E+01 0.4099825E-02 -0.2761603E-02 0.1338222E-02
58 1.671097 -0.547759 -0.560720 0.8296631E-02 0.3251936E-01 0.8114165E-03 0.7205113E+00 -0.1402642E+01 0.6396166E-02 -0.4662493E-02 0.1733673E-02
59 -2.185047 1.228431 1.248626 0.2824005E-01 0.1128883E+00 0.1836738E-01 0.1598601E+01 -0.6192481E+01 0.2633402E-01 -0.2444596E-01 0.1888052E-02
61 -2.916005 0.224395 0.274767 0.6380362E-02 0.2688782E-01 0.7674446E-03 0.5625136E+00 -0.2222737E+01 0.5111502E-02 -0.3501049E-02 0.1610453E-02
62 0.018975 -2.952667 0.045904 0.4850784E-02 0.1922410E-01 0.4303089E-03 0.4982575E+00 -0.3376622E+01 0.3603122E-02 -0.2400220E-02 0.1202902E-02
66 -0.556211 -0.562472 1.662520 0.8411000E-02 0.3285726E-01 0.8372611E-03 0.7295604E+00 -0.1413073E+01 0.6475016E-02 -0.4735717E-02 0.1739298E-02
67 0.472652 -0.760853 -1.741786 0.6425401E-02 0.2509920E-01 0.6027477E-03 0.6097059E+00 -0.1735722E+01 0.4820830E-02 -0.3366860E-02 0.1453969E-02
75 -1.137842 1.310374 2.188138 0.2708471E-01 0.1070310E+00 0.1588560E-01 0.1572692E+01 -0.4418926E+01 0.2485212E-01 -0.2294649E-01 0.1905633E-02
76 1.952261 -1.998645 1.996115 0.1233225E-01 0.5829858E-01 0.1823106E-02 0.7780828E+00 -0.1062211E+01 0.1160648E-01 -0.8638309E-02 0.2968168E-02
82 -1.993175 1.985309 2.027759 0.1260600E-01 0.5954838E-01 0.1896254E-02 0.7901420E+00 -0.1064233E+01 0.1188522E-01 -0.8883339E-02 0.3001879E-02
83 -1.784838 -1.714047 1.780652 0.1264093E-01 0.6377885E-01 0.2699833E-02 0.7411420E+00 -0.1243203E+01 0.1259936E-01 -0.9254002E-02 0.3345355E-02
84 -2.250593 -1.176213 -1.375577 0.3103802E-01 0.1287403E+00 0.2349747E-01 0.1640799E+01 -0.5144648E+01 0.3025825E-01 -0.2833143E-01 0.1926820E-02
85 1.681131 0.527822 0.525333 0.7216114E-02 0.2770412E-01 0.5875566E-03 0.6702565E+00 -0.1400985E+01 0.5391057E-02 -0.3856083E-02 0.1534974E-02
87 -0.241591 -2.356315 -1.114975 0.7603992E-02 0.3019712E-01 0.8787741E-03 0.6709914E+00 -0.1729458E+01 0.5877104E-02 -0.4204928E-02 0.1672176E-02
88 -0.621149 -1.655658 0.519355 0.9248165E-02 0.3521906E-01 0.1042981E-02 0.7972503E+00 -0.1509707E+01 0.7039777E-02 -0.5274789E-02 0.1764988E-02
94 0.313499 -1.616011 -1.630418 0.6484774E-02 0.2565354E-01 0.6659080E-03 0.6057459E+00 -0.1890745E+01 0.4923071E-02 -0.3432756E-02 0.1490315E-02
98 -1.750507 1.714410 -1.709697 0.1179777E-01 0.5785972E-01 0.2265450E-02 0.7281763E+00 -0.1278174E+01 0.1139879E-01 -0.8332649E-02 0.3066140E-02
100 0.201504 2.957967 -0.153817 0.5309488E-02 0.2135540E-01 0.4967467E-03 0.5214266E+00 -0.2373813E+01 0.4023203E-02 -0.2707556E-02 0.1315647E-02
102 -0.558043 1.638840 -0.543281 0.8999613E-02 0.3475807E-01 0.9544080E-03 0.7719643E+00 -0.1432933E+01 0.6911011E-02 -0.5132505E-02 0.1778506E-02
103 -1.252832 2.154034 1.217467 0.2882432E-01 0.1184830E+00 0.2069370E-01 0.1575998E+01 -0.9916803E+01 0.2752755E-01 -0.2543434E-01 0.2093213E-02
104 -0.591814 0.495715 -1.647885 0.9802725E-02 0.3786808E-01 0.1252263E-02 0.8170548E+00 -0.1562500E+01 0.7600526E-02 -0.5734032E-02 0.1866494E-02
108 0.536603 1.699325 0.507701 0.7332054E-02 0.2816903E-01 0.6062005E-03 0.6769407E+00 -0.1399413E+01 0.5489371E-02 -0.3936483E-02 0.1552888E-02
109 -0.184538 0.150401 2.943537 0.5714765E-02 0.2359136E-01 0.6474118E-03 0.5335693E+00 -0.3364056E+01 0.4456377E-02 -0.3014915E-02 0.1441462E-02
112 0.134525 -0.171811 2.956375 0.5676720E-02 0.2344625E-01 0.6128273E-03 0.5309280E+00 -0.2566448E+01 0.4426386E-02 -0.2991210E-02 0.1435176E-02
119 1.307286 -1.111237 2.143695 0.2665755E-01 0.1043722E+00 0.1483823E-01 0.1570588E+01 -0.3910866E+01 0.2422559E-01 -0.2235815E-01 0.1867445E-02
126 -0.381695 -1.106700 -2.760166 0.3604593E-02 0.1425977E-01 0.1537283E-03 0.4095068E+00 -0.1346190E+01 0.2619940E-02 -0.1674937E-02 0.9450027E-03
129 1.342195 1.075219 -2.179722 0.2855041E-01 0.1150198E+00 0.1872943E-01 0.1597820E+01 -0.5311316E+01 0.2682750E-01 -0.2490006E-01 0.1927441E-02
130 0.508555 0.468478 1.659124 0.8189249E-02 0.3239627E-01 0.8035787E-03 0.7077149E+00 -0.1401884E+01 0.6354683E-02 -0.4610299E-02 0.1744384E-02
132 0.400868 -1.755550 -0.696250 0.7573074E-02 0.2892924E-01 0.8095411E-03 0.6956592E+00 -0.1757769E+01 0.5660077E-02 -0.4087844E-02 0.1572233E-02
138 1.275807 -2.200652 1.116087 0.2898946E-01 0.1172590E+00 0.1974884E-01 0.1607683E+01 -0.5989771E+01 0.2739798E-01 -0.2548120E-01 0.1916781E-02
140 1.756301 1.783380 1.773782 0.1184819E-01 0.5775849E-01 0.2224592E-02 0.7346560E+00 -0.1254365E+01 0.1139444E-01 -0.8349259E-02 0.3045182E-02
143 2.982123 0.157633 -0.097881 0.5002356E-02 0.2006073E-01 0.4613755E-03 0.5026017E+00 -0.2993174E+01 0.3763562E-02 -0.2511941E-02 0.1251621E-02
151 1.877704 -1.785906 -1.722235 0.1446263E-01 0.6834349E-01 0.3557279E-02 0.8656217E+00 -0.1396617E+01 0.1385556E-01 -0.1062526E-01 0.3230307E-02
159 1.449021 2.141107 -1.005868 0.2513628E-01 0.9614507E-01 0.1053108E-01 0.1545923E+01 -0.2158260E+01 0.2221721E-01 -0.2039816E-01 0.1819054E-02
160 2.135044 -1.361077 1.099754 0.2745349E-01 0.1097391E+00 0.1695976E-01 0.1568848E+01 -0.4974743E+01 0.2546336E-01 -0.2349193E-01 0.1971426E-02
169 2.166274 1.408260 -1.027364 0.2428200E-01 0.9231371E-01 0.1051116E-01 0.1519922E+01 -0.2610466E+01 0.2123185E-01 -0.1938528E-01 0.1846576E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -2.930951 0.054077 0.093616 0.6455660E-02 0.2582928E-01 0.9858153E-03 0.5971296E+00 0.1243537E+01 0.4947523E-02 -0.3437726E-02 0.1509797E-02
64 -1.730573 0.536678 1.750165 0.4643723E-01 0.1864427E+00 0.8442749E-01 0.2217404E+01 0.1185310E-01 0.4829957E-01 -0.4998847E-01 -0.1688895E-02
65 -3.014208 -0.943188 -2.061703 0.1264085E+00 0.4841427E+00 0.8122502E+00 0.4531758E+01 0.2810439E-01 0.1721079E+00 -0.2231800E+00 -0.5107218E-01
68 -1.815224 -0.550095 2.815851 0.1465640E+00 0.6176677E+00 0.1212449E+01 0.4545383E+01 0.1637617E-01 0.2199253E+00 -0.2854337E+00 -0.6550837E-01
69 -3.200845 -0.049812 3.247921 0.2425486E+00 0.8889280E+00 0.3175660E+01 0.7312704E+01 0.1075979E-02 0.4190075E+00 -0.6157829E+00 -0.1967755E+00
70 -1.772821 -0.617942 -1.813982 0.5259618E-01 0.2122464E+00 0.1171167E+00 0.2397157E+01 0.1552662E-01 0.5657389E-01 -0.6008619E-01 -0.3512298E-02
71 -3.274901 0.092040 -3.174691 0.2335472E+00 0.8640588E+00 0.2951564E+01 0.7063628E+01 0.2099489E-01 0.3983177E+00 -0.5806207E+00 -0.1823030E+00
72 -3.311999 -3.126871 0.109921 0.2427153E+00 0.9034795E+00 0.3220384E+01 0.7203165E+01 0.1959634E-02 0.4217429E+00 -0.6176160E+00 -0.1958730E+00
73 -2.769635 0.482702 -1.825593 0.7565591E-01 0.3182097E+00 0.2819752E+00 0.2930698E+01 0.6177514E-02 0.9189231E-01 -0.1042322E+00 -0.1233989E-01
74 -2.997944 0.873102 2.045396 0.1449297E+00 0.5728455E+00 0.1112276E+01 0.4810290E+01 0.4943822E-01 0.2102890E+00 -0.2773666E+00 -0.6707759E-01
78 -3.056472 -2.004124 -0.864388 0.1528301E+00 0.5988942E+00 0.1243733E+01 0.5026642E+01 0.6781235E-01 0.2252501E+00 -0.3007767E+00 -0.7552659E-01
79 -2.817145 -1.768884 0.578503 0.1431469E+00 0.6029088E+00 0.1152540E+01 0.4477114E+01 0.1380493E-01 0.2129553E+00 -0.2751834E+00 -0.6222808E-01
80 -2.788166 1.763228 -0.528227 0.1902175E+00 0.7791203E+00 0.2064978E+01 0.5564500E+01 0.1564147E-01 0.3104957E+00 -0.4262113E+00 -0.1157156E+00
81 -3.005443 1.971060 0.882241 0.1314534E+00 0.5107720E+00 0.8890234E+00 0.4584996E+01 0.2961083E-01 0.1827073E+00 -0.2377216E+00 -0.5501432E-01
86 -2.175626 -0.883970 -3.282980 0.2329561E+00 0.8952365E+00 0.3015440E+01 0.6788893E+01 0.1682828E-01 0.4024421E+00 -0.5810752E+00 -0.1786330E+00
89 -0.849133 2.986964 2.010463 0.1507736E+00 0.5868540E+00 0.1198310E+01 0.5015241E+01 0.3836159E-01 0.2204429E+00 -0.2941724E+00 -0.7372943E-01
91 -1.805133 0.474961 -2.819004 0.1371733E+00 0.5684619E+00 0.1045092E+01 0.4422771E+01 0.1488892E-01 0.1995010E+00 -0.2568866E+00 -0.5738555E-01
93 -1.987715 0.864695 3.038823 0.1529599E+00 0.5999071E+00 0.1245431E+01 0.5025259E+01 0.4641462E-01 0.2255965E+00 -0.3012163E+00 -0.7561977E-01
95 -1.814497 -1.732019 -0.547886 0.5336439E-01 0.2137507E+00 0.1180911E+00 0.2438511E+01 0.2193063E-01 0.5734319E-01 -0.6124869E-01 -0.3905506E-02
96 -2.060658 -3.114800 -0.717930 0.1465289E+00 0.5452600E+00 0.1100138E+01 0.5146932E+01 0.1180195E+00 0.2078107E+00 -0.2793063E+00 -0.7149568E-01
97 -1.867652 -2.741762 0.590104 0.1281640E+00 0.5313155E+00 0.8948375E+00 0.4225429E+01 0.2158078E-01 0.1820957E+00 -0.2313626E+00 -0.4926686E-01
99 -1.738195 1.692808 0.524318 0.4936170E-01 0.1986884E+00 0.9813707E-01 0.2303690E+01 0.1973497E-01 0.5218626E-01 -0.5470042E-01 -0.2514156E-02
105 -1.804300 2.754791 -0.560799 0.1366095E+00 0.5681210E+00 0.1030358E+01 0.4395152E+01 0.1041178E-01 0.1987276E+00 -0.2554249E+00 -0.5669735E-01
106 -0.558566 2.757496 -1.784589 0.1402057E+00 0.5782788E+00 0.1077291E+01 0.4509052E+01 0.8356738E-02 0.2050252E+00 -0.2654807E+00 -0.6045549E-01
107 -1.997634 2.949249 0.862854 0.1195004E+00 0.4757426E+00 0.7307842E+00 0.4199428E+01 0.2369421E-01 0.1625341E+00 -0.2061325E+00 -0.4359841E-01
110 -0.855785 -3.487522 -1.288030 0.3194652E+00 -0.1657182E+01 0.5709502E+01 -0.6207958E+01 0.2525521E-02 0.1524579E+00 -0.7192113E+00 -0.5667534E+00
111 -0.005964 -3.309515 -1.236400 0.2820731E-01 0.9043116E-01 0.3277527E-01 0.1991733E+01 0.4863125E-02 0.2257664E-01 -0.2254549E-01 0.3115009E-04
113 -0.571116 1.758737 -2.747733 0.1402320E+00 0.6065897E+00 0.1126672E+01 0.4299952E+01 0.1494338E-01 0.2097777E+00 -0.2679080E+00 -0.5813029E-01
114 0.569008 2.826926 1.836240 0.1602425E+00 0.6629928E+00 0.1451248E+01 0.4913606E+01 0.1020776E-01 0.2462357E+00 -0.3267232E+00 -0.8048749E-01
115 -0.527758 1.728957 1.729646 0.4401255E-01 0.1767762E+00 0.7439428E-01 0.2138702E+01 0.3080720E-01 0.4521568E-01 -0.4623731E-01 -0.1021636E-02
116 -0.846911 1.993471 3.013898 0.1248075E+00 0.4965383E+00 0.8080904E+00 0.4325749E+01 0.2510389E-01 0.1722522E+00 -0.2203699E+00 -0.4811765E-01
118 -0.600060 -2.758088 1.826104 0.1485216E+00 0.6273757E+00 0.1250481E+01 0.4575111E+01 0.1918155E-01 0.2241590E+00 -0.2914741E+00 -0.6731509E-01
120 -0.581633 -1.802982 2.793100 0.1320683E+00 0.5501519E+00 0.9589543E+00 0.4290042E+01 0.1052884E-01 0.1900326E+00 -0.2425272E+00 -0.5249462E-01
122 -0.275977 -1.275770 -3.378436 0.4419780E-02 0.1666556E-01 0.4944187E-03 0.4921841E+00 0.1955725E+00 0.3119365E-02 -0.2072340E-02 0.1047025E-02
124 0.223726 -1.186854 -1.908884 0.7065018E-02 0.2827639E-01 0.1235720E-02 0.6339348E+00 0.4185467E+00 0.5459623E-02 -0.3850148E-02 0.1609475E-02
125 0.105404 -2.007728 -1.061526 0.8393633E-02 0.3233646E-01 0.1722181E-02 0.7387609E+00 0.4624355E+00 0.6384782E-02 -0.4685448E-02 0.1699334E-02
127 -0.567159 -0.523861 -0.531360 0.1885072E+00 0.5062859E+00 0.1359192E+01 0.8435237E+01 0.2574656E-01 0.2623243E+00 -0.3980772E+00 -0.1357529E+00
128 -0.057266 0.020941 2.947216 0.5733909E-02 0.2305962E-01 0.7380104E-03 0.5489243E+00 0.3322997E+01 0.4370685E-02 -0.2976467E-02 0.1394219E-02
131 -0.082354 -3.207624 3.201756 0.2423362E+00 0.8895904E+00 0.3173395E+01 0.7296597E+01 0.2774084E-02 0.4187227E+00 -0.6150477E+00 -0.1963251E+00
133 0.552555 1.800888 2.778490 0.1455516E+00 0.6073347E+00 0.1182233E+01 0.4569619E+01 0.1126437E-01 0.2168594E+00 -0.2818852E+00 -0.6502577E-01
135 -0.083456 3.129972 -3.207791 0.2420008E+00 0.8945575E+00 0.3180284E+01 0.7239352E+01 0.4303795E-02 0.4189269E+00 -0.6142145E+00 -0.1952876E+00
136 0.813220 -1.981959 2.998051 0.1484475E+00 0.5854739E+00 0.1172204E+01 0.4898468E+01 0.4329932E-01 0.2170759E+00 -0.2877833E+00 -0.7070740E-01
137 0.502726 -1.748925 1.700436 0.4752874E-01 0.1913853E+00 0.8962299E-01 0.2245425E+01 0.1307668E-01 0.4980343E-01 -0.5176054E-01 -0.1957113E-02
139 0.407209 -0.518773 0.410545 0.1808336E+00 0.4800549E+00 0.1247036E+01 0.8300814E+01 0.2279021E-02 0.2460444E+00 -0.3720751E+00 -0.1260307E+00
141 0.066756 3.201744 3.230612 0.2413915E+00 0.8800564E+00 0.3129710E+01 0.7327783E+01 0.2218218E-02 0.4153787E+00 -0.6107432E+00 -0.1953646E+00
142 -0.033725 2.959954 0.075350 0.5386822E-02 0.2135388E-01 0.6223602E-03 0.5341839E+00 0.4554533E+01 0.4034267E-02 -0.2730064E-02 0.1304202E-02
144 0.415277 0.421146 -0.516692 0.1825640E+00 0.4887918E+00 0.1279513E+01 0.8282876E+01 0.3636352E-02 0.2501571E+00 -0.3781162E+00 -0.1279591E+00
146 0.836235 -3.000374 1.998432 0.1490173E+00 0.5861966E+00 0.1176707E+01 0.4923771E+01 0.5599115E-01 0.2179618E+00 -0.2893745E+00 -0.7141269E-01
147 0.516386 1.682912 -1.727003 0.5221725E-01 0.2111447E+00 0.1128053E+00 0.2380800E+01 0.1430755E-01 0.5613634E-01 -0.5948650E-01 -0.3350161E-02
148 0.858944 1.937862 -2.989430 0.1305449E+00 0.5093561E+00 0.8744190E+00 0.4544908E+01 0.3868906E-01 0.1813500E+00 -0.2353611E+00 -0.5401101E-01
149 1.166500 -2.297391 -1.979527 0.4603661E-01 0.1260741E+00 0.8779120E-01 0.3232160E+01 0.1290551E-01 0.3799117E-01 -0.4446381E-01 -0.6472642E-02
150 1.165418 -1.765923 -2.549996 0.3097369E+00 -0.1551943E+01 0.5307275E+01 -0.6295915E+01 0.4147138E-02 0.1484637E+00 -0.6849132E+00 -0.5364495E+00
152 1.671513 -1.766182 0.464265 0.4761729E-01 0.1903329E+00 0.8994630E-01 0.2264856E+01 0.8562409E-02 0.4968366E-01 -0.5178411E-01 -0.2100447E-02
153 0.843592 2.972105 -2.012065 0.1561941E+00 0.6140211E+00 0.1302549E+01 0.5083986E+01 0.3479516E-01 0.2324066E+00 -0.3113080E+00 -0.7890135E-01
154 1.713878 -0.559090 1.700072 0.4032171E-01 0.1600792E+00 0.5917239E-01 0.2041001E+01 0.3573861E-01 0.4029328E-01 -0.4056675E-01 -0.2734738E-03
156 1.790499 0.544861 2.772444 0.1288805E+00 0.5380664E+00 0.9079965E+00 0.4211361E+01 0.1253459E-01 0.1840940E+00 -0.2336715E+00 -0.4957746E-01
157 1.755792 0.520180 -1.745497 0.4207449E-01 0.1681105E+00 0.6610322E-01 0.2086330E+01 0.1955393E-01 0.4263234E-01 -0.4323705E-01 -0.6047095E-03
158 3.300103 -0.023051 -3.211085 0.2415220E+00 0.8770221E+00 0.3122368E+01 0.7359763E+01 0.5610167E-02 0.4151151E+00 -0.6109748E+00 -0.1958596E+00
161 1.727684 1.727450 -0.527901 0.3622595E-01 0.1520990E+00 0.5292458E-01 0.1796883E+01 0.1610564E-01 0.3673750E-01 -0.3545025E-01 0.1287248E-02
162 1.784659 -2.846977 -0.611433 0.2052569E+00 0.7971083E+00 0.2317202E+01 0.6174363E+01 0.4423397E-02 0.3379195E+00 -0.4765620E+00 -0.1386425E+00
163 1.945570 -3.013844 0.826615 0.1259066E+00 0.4887816E+00 0.8101048E+00 0.4459084E+01 0.2500426E-01 0.1722769E+00 -0.2223583E+00 -0.5008146E-01
164 1.819112 2.838431 0.604307 0.1166991E+00 0.5098190E+00 0.7923147E+00 0.3766834E+01 0.1877002E-01 0.1649866E+00 -0.2025185E+00 -0.3753189E-01
165 1.996041 3.012335 -0.875501 0.1148297E+00 0.4741983E+00 0.7194150E+00 0.3942247E+01 0.6133927E-02 0.1569250E+00 -0.1953004E+00 -0.3837543E-01
166 1.957936 -0.850545 2.993231 0.1289184E+00 0.5109566E+00 0.8655656E+00 0.4436979E+01 0.2357663E-01 0.1796221E+00 -0.2315050E+00 -0.5188294E-01
167 1.943847 -0.597580 -2.803058 0.1503205E+00 0.5795057E+00 0.1194850E+01 0.5053425E+01 0.1116178E+00 0.2186047E+00 -0.2923329E+00 -0.7372822E-01
168 2.033238 0.831238 -3.005952 0.1440158E+00 0.5612497E+00 0.1088883E+01 0.4858181E+01 0.3986429E-01 0.2071522E+00 -0.2739919E+00 -0.6683972E-01
170 2.818840 1.834893 0.616031 0.1171418E+00 0.5099482E+00 0.7959256E+00 0.3789720E+01 0.1959769E-01 0.1655147E+00 -0.2035424E+00 -0.3802768E-01
171 2.976456 -0.866543 2.006722 0.1670623E+00 0.6505968E+00 0.1499067E+01 0.5367417E+01 0.4801526E-01 0.2539338E+00 -0.3452184E+00 -0.9128462E-01
172 2.847280 -0.556907 -1.799891 0.1323217E+00 0.5396350E+00 0.9420382E+00 0.4387645E+01 0.1879881E-01 0.1885945E+00 -0.2422802E+00 -0.5368571E-01
173 3.038971 1.999138 -0.843863 0.1191251E+00 0.4924940E+00 0.7821874E+00 0.4035380E+01 0.3763226E-02 0.1648907E+00 -0.2066578E+00 -0.4176717E-01
174 2.929951 -2.013512 0.830703 0.1011548E+00 0.4027549E+00 0.5047864E+00 0.3757364E+01 0.6746385E-02 0.1301798E+00 -0.1596710E+00 -0.2949112E-01
175 3.244582 3.266433 0.068505 0.2209006E+00 0.8160983E+00 0.2609298E+01 0.6816043E+01 0.1879898E-02 0.3677897E+00 -0.5315549E+00 -0.1637652E+00
176 3.062090 0.849184 -1.993401 0.1536309E+00 0.6183845E+00 0.1283124E+01 0.4910799E+01 0.2740894E-01 0.2295958E+00 -0.3045955E+00 -0.7499970E-01
177 -2.780400 -0.529221 1.834788 0.1345681E+00 0.5624136E+00 0.1001986E+01 0.4329728E+01 0.8343626E-02 0.1951980E+00 -0.2497926E+00 -0.5459462E-01
178 -0.514361 0.431603 0.434155 0.1781347E+00 0.4686965E+00 0.1192474E+01 0.8291547E+01 0.3789781E-02 0.2400419E+00 -0.3629097E+00 -0.1228678E+00
179 2.777383 -1.822910 -0.593786 0.1410547E+00 0.5824649E+00 0.1095328E+01 0.4521918E+01 0.1186920E-01 0.2068216E+00 -0.2680269E+00 -0.6120536E-01
180 2.807942 0.566933 1.843388 0.1581699E+00 0.6553567E+00 0.1410904E+01 0.4864166E+01 0.1233924E-01 0.2420496E+00 -0.3202601E+00 -0.7821045E-01
181 3.158880 -3.237032 -0.097212 0.2375386E+00 0.8745421E+00 0.3047080E+01 0.7178869E+01 0.1118064E-01 0.4073496E+00 -0.5960638E+00 -0.1887141E+00
182 3.189105 0.032680 3.226581 0.2416195E+00 0.8760063E+00 0.3123690E+01 0.7373252E+01 0.2463424E-02 0.4151267E+00 -0.6112518E+00 -0.1961251E+00
183 -3.214840 3.158377 -0.072491 0.2386828E+00 0.8799444E+00 0.3078440E+01 0.7192170E+01 0.8875724E-02 0.4103536E+00 -0.6007211E+00 -0.1903675E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.134708 -1.091341 1.154389 0.5419939E-02 0.2109163E-01 0.1613187E-03 0.5463787E+00 -0.1339522E+00 0.3995439E-02 -0.2717970E-02 0.1277468E-02
77 1.022940 -1.145739 -1.201428 0.4738662E-02 0.1832844E-01 0.1497053E-03 0.5026287E+00 -0.5094875E+00 0.3438589E-02 -0.2295070E-02 0.1143520E-02
90 -2.310252 -0.021076 0.019814 0.5360015E-02 0.2197872E-01 0.2248405E-03 0.5146999E+00 -0.4426363E+00 0.4134472E-02 -0.2774264E-02 0.1360208E-02
92 -1.142535 1.114313 -1.118380 0.5644042E-02 0.2181245E-01 0.1714762E-03 0.5652308E+00 -0.2901140E+00 0.4149119E-02 -0.2845126E-02 0.1303993E-02
101 -1.943067 1.934595 1.976110 0.1259693E-01 0.5909320E-01 0.1636640E-02 0.7952739E+00 -0.9206198E+00 0.1180700E-01 -0.8840707E-02 0.2966297E-02
117 -0.093056 -2.396767 -0.112367 0.4214673E-02 0.1692469E-01 0.1349965E-03 0.4477465E+00 -0.3690832E+00 0.3136531E-02 -0.2041889E-02 0.1094642E-02
121 0.003643 -0.046347 2.281203 0.4653387E-02 0.1904470E-01 0.1575495E-03 0.4693040E+00 -0.2906834E+00 0.3546524E-02 -0.2331872E-02 0.1214652E-02
123 0.042678 2.305984 0.022414 0.4439205E-02 0.1790821E-01 0.1417971E-03 0.4613917E+00 -0.2735570E+00 0.3328980E-02 -0.2180909E-02 0.1148071E-02
134 1.102232 1.106132 1.051324 0.4448501E-02 0.1706679E-01 0.1063464E-03 0.4858298E+00 -0.1117080E+00 0.3189947E-02 -0.2113196E-02 0.1076751E-02
145 1.908202 -1.953674 1.947774 0.1232566E-01 0.5799763E-01 0.1600557E-02 0.7814238E+00 -0.9245894E+00 0.1155463E-01 -0.8609863E-02 0.2944772E-02
155 2.324726 0.028824 0.021793 0.4178974E-02 0.1686533E-01 0.1260859E-03 0.4429973E+00 -0.2673849E+00 0.3122192E-02 -0.2028052E-02 0.1094140E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 137 1 13 2.390586 2.392322 30
2 120 1 24 1.963754 1.964133 27
3 118 1 26 1.916006 1.916532 25
4 136 1 33 1.927964 1.928579 28
5 146 1 39 1.926613 1.927238 28
6 131 1 41 1.739711 1.739719 23
7 139 2 13 1.711209 1.711227 22
8 127 2 14 1.692395 1.692442 23
9 144 2 15 1.706480 1.706502 22
10 178 2 16 1.717597 1.717610 21
11 147 3 15 2.351820 2.353451 28
12 113 3 23 1.935917 1.936317 25
13 106 3 25 1.940699 1.941184 26
14 148 3 34 1.979609 1.980243 26
15 153 3 40 1.908930 1.909461 25
16 135 3 43 1.740240 1.740249 25
17 115 4 16 2.419618 2.421300 27
18 133 4 22 1.925611 1.926056 28
19 114 4 27 1.889262 1.889538 26
20 116 4 35 1.996281 1.996886 25
21 89 4 38 1.923959 1.924542 27
22 141 4 44 1.741394 1.741402 25
23 152 5 13 2.389721 2.391351 28
24 179 5 18 1.938215 1.938640 25
25 162 5 28 1.802852 1.802965 26
26 174 5 29 2.082722 2.083251 25
27 163 5 39 1.994080 1.994697 25
28 181 5 45 1.747428 1.747446 22
29 161 6 15 2.495109 2.497247 29
30 170 6 20 2.003663 2.003919 24
31 164 6 27 2.004924 2.005183 26
32 173 6 31 2.008274 2.008691 25
33 165 6 40 2.022982 2.023325 25
34 175 6 46 1.776129 1.776129 22
35 99 7 16 2.376281 2.377693 27
36 80 7 19 1.824298 1.824635 24
37 105 7 25 1.949899 1.950270 24
38 81 7 32 1.977254 1.977822 26
39 107 7 38 2.015410 2.016029 27
40 183 7 47 1.745549 1.745562 22
41 95 8 14 2.340992 2.343138 27
42 79 8 17 1.930624 1.931130 27
43 97 8 26 1.976107 1.976505 25
44 78 8 30 1.916413 1.917098 27
45 96 8 37 1.942154 1.943415 25
46 72 8 48 1.738743 1.738757 24
47 70 9 14 2.340753 2.342975 30
48 73 9 19 2.187873 2.188230 28
49 91 9 23 1.946437 1.946819 25
50 65 9 30 1.992462 1.993098 26
51 86 9 36 1.754108 1.754120 23
52 71 9 49 1.754029 1.754051 24
53 64 10 16 2.400828 2.402562 30
54 177 10 17 1.956529 1.956950 24
55 68 10 24 1.921591 1.922082 27
56 74 10 32 1.937654 1.938295 27
57 93 10 35 1.916622 1.917187 26
58 69 10 50 1.739402 1.739409 25
59 154 11 13 2.458588 2.460223 29
60 180 11 20 1.893957 1.894271 25
61 156 11 22 1.973436 1.973826 28
62 171 11 29 1.882913 1.883396 24
63 166 11 33 1.983423 1.984032 26
64 182 11 51 1.741120 1.741128 22
65 157 12 15 2.440235 2.441749 28
66 172 12 18 1.964372 1.964856 25
67 167 12 21 1.928216 1.929637 24
68 176 12 31 1.913449 1.913999 25
69 168 12 34 1.940410 1.941013 24
70 158 12 42 1.741293 1.741299 22
71 124 14 21 3.168645 3.215899 35
72 125 14 28 3.066034 3.071249 35
73 60 17 19 3.168129 3.176192 35
74 122 21 36 3.294518 3.299605 35
75 150 21 52 1.004388 1.004482 19
76 128 22 24 3.237156 3.242674 35
77 142 25 27 3.278355 3.285869 35
78 149 28 52 1.693840 1.698587 24
79 111 28 53 1.877282 1.878079 25
80 110 37 53 0.996603 0.996718 22

Timing

Factor
Cpu 277935.28
System 711.55
Elapsed 280280.23


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