GENERAL INFO

Title: /AsTaW As01Ta07W02O34-1H-iso-81504
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114953
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO34Ta7W2
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: -15
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 0.54
System 0.03
Elapsed 15.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 6.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 5.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.66

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -275.1289 eV
Kinetic Energy 348.4418 eV
Coulomb (Steric+OrbInt) Energy 195.1031 eV
XC Energy -406.3034 eV
Solvation -276.3122 eV
Total Bonding Energy -414.1996 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050262
Orthogonalized Fragments: 0.00032111752439
SCF: 0.00023341149598

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
-55.45704377 -7.65299264 0.54813686 55.98528784

Quadrupole moment

XX YY ZZ XY XZ YZ
94.75554603 107.34163498 -0.83608037 5.43616370 0.60749155 -100.19170974

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.012062 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.005 41.115 222.230 312.350
Internal Energy (kcal.mol-1): 0.889 0.889 103.402 105.179
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 191.410 197.371
G (kJ.mol-1 // kcal.mol-1) -39911.3 // -9539

QTAIM

Geometry in the CP search

Atom x y z
Ta 1.888412 -2.754831 1.767476
Ta 1.809775 2.506101 1.919674
Ta 1.893725 -2.773078 -1.773864
Ta 1.707087 2.538153 -1.878864
Ta -0.140524 -0.026433 3.618669
Ta 3.721911 -0.185153 -0.022344
Ta -0.090538 -0.032206 -3.646193
O 2.913905 -3.800512 -2.955084
O 2.790748 3.899794 -2.526971
O -2.801516 3.996340 2.505587
O 1.306808 -1.135047 -0.005717
O -1.523046 -1.161952 0.017806
O -0.116181 0.873920 -1.409371
O -0.081216 0.895243 1.394131
O -1.627304 -1.108790 3.453564
O 1.232203 -1.300045 -3.006080
O -3.117797 1.370262 1.345724
O 3.026441 1.223845 -1.317722
O -1.594294 -1.093146 -3.469962
O 3.136956 1.235937 1.389249
O -3.095872 1.381915 -1.332535
O 1.199521 -1.286403 2.987200
O -1.651528 3.071604 0.030435
O 0.304798 -3.713267 1.847654
O 1.566242 3.061783 0.044191
O 0.297656 -3.708863 -1.857943
O 3.628642 -1.488471 -1.433564
O 0.148616 -0.123419 -5.498781
O 1.303423 1.588046 -3.538443
O -1.504500 1.667732 3.477106
O 3.617063 -1.476152 1.406282
O -1.471209 1.668574 -3.555305
O 1.285476 1.587432 3.555704
O 0.081296 -0.102896 5.475225
O -0.055987 3.557126 2.170915
O 2.422525 -3.558718 -0.001732
O -0.106078 3.495033 -2.082283
O 2.913665 -3.760797 2.963865
O 5.538385 0.213121 -0.043200
O -2.857680 3.921745 -2.517751
O 2.865803 3.876134 2.594378
W -1.824140 2.559232 -1.944007
W -1.708855 2.699408 1.912316
As -0.179629 -0.198867 -0.000161
H -3.077886 1.293066 0.338830

Total CPs

Type CP Number
3,-3 45
3,-1 64
3,+1 28
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.888412 -2.754831 1.767476 0.3882647E+07
2 1.809775 2.506101 1.919674 0.3882647E+07
3 1.893725 -2.773078 -1.773864 0.3882647E+07
4 1.707087 2.538153 -1.878864 0.3882647E+07
5 -0.140524 -0.026433 3.618669 0.3882647E+07
6 3.721911 -0.185153 -0.022344 0.3882648E+07
7 -0.090538 -0.032206 -3.646193 0.3882647E+07
8 2.913905 -3.800512 -2.955084 0.3189287E+03
9 2.790748 3.899794 -2.526971 0.3189475E+03
10 -2.801516 3.996340 2.505587 0.3190682E+03
11 1.306808 -1.135047 -0.005717 0.3190304E+03
12 -1.523046 -1.161952 0.017806 0.3191121E+03
13 -0.116181 0.873920 -1.409371 0.3190044E+03
14 -0.081216 0.895243 1.394131 0.3190125E+03
15 -1.627304 -1.108790 3.453564 0.3189977E+03
16 1.232203 -1.300045 -3.006080 0.3187757E+03
17 -3.117797 1.370262 1.345724 0.3186970E+03
18 3.026441 1.223845 -1.317722 0.3188107E+03
19 -1.594294 -1.093146 -3.469962 0.3189955E+03
20 3.136956 1.235937 1.389249 0.3188296E+03
21 -3.095872 1.381915 -1.332535 0.3190611E+03
22 1.199521 -1.286403 2.987200 0.3187734E+03
23 -1.651528 3.071604 0.030435 0.3188679E+03
24 0.304798 -3.713267 1.847654 0.3189815E+03
25 1.566242 3.061783 0.044191 0.3188229E+03
26 0.297656 -3.708863 -1.857943 0.3189824E+03
27 3.628642 -1.488471 -1.433564 0.3188705E+03
28 0.148616 -0.123419 -5.498781 0.3189317E+03
29 1.303423 1.588046 -3.538443 0.3188562E+03
30 -1.504500 1.667732 3.477106 0.3189164E+03
31 3.617063 -1.476152 1.406282 0.3188691E+03
32 -1.471209 1.668574 -3.555305 0.3189163E+03
33 1.285476 1.587432 3.555704 0.3188616E+03
34 0.081296 -0.102896 5.475225 0.3189310E+03
35 -0.055987 3.557126 2.170915 0.3189243E+03
36 2.422525 -3.558718 -0.001732 0.3187892E+03
37 -0.106078 3.495033 -2.082283 0.3188708E+03
38 2.913665 -3.760797 2.963865 0.3189282E+03
39 5.538385 0.213121 -0.043200 0.3189408E+03
40 -2.857680 3.921745 -2.517751 0.3190505E+03
41 2.865803 3.876134 2.594378 0.3189485E+03
42 -1.824140 2.559232 -1.944007 0.4361415E+07
43 -1.708855 2.699408 1.912316 0.4361415E+07
44 -0.179629 -0.198867 -0.000161 0.4276105E+05
45 -3.077886 1.293066 0.338830 0.4323130E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.210376 0.231729 -0.611429 0.6146989E-02 0.2119617E-01 0.7017866E-03 0.6705942E+00 0.4744380E+00 0.4124946E-02 -0.2950850E-02 0.1174096E-02
48 -3.089976 1.333513 -0.208822 0.4955616E-01 0.1296024E+00 0.1001920E+00 0.3554917E+01 0.4555128E-02 0.4079731E-01 -0.4919402E-01 -0.8396708E-02
49 -2.251337 0.212409 0.593528 0.6361409E-02 0.2252091E-01 0.8054939E-03 0.6682662E+00 0.8875440E-01 0.4380567E-02 -0.3130906E-02 0.1249661E-02
50 -3.087473 1.311745 0.565105 0.3066892E+00 -0.1489613E+01 0.5090058E+01 -0.6452141E+01 0.7000328E-02 0.1521975E+00 -0.6767983E+00 -0.5246007E+00
57 -2.443629 1.997528 1.598181 0.1216961E+00 0.4605546E+00 0.7302942E+00 0.4471567E+01 0.9516874E-01 0.1625675E+00 -0.2099963E+00 -0.4742881E-01
58 -2.379049 3.291417 -2.252823 0.2048837E+00 0.7581389E+00 0.2234901E+01 0.6472073E+01 0.1255455E-01 0.3308036E+00 -0.4720724E+00 -0.1412689E+00
59 -0.048277 3.057114 0.070477 0.6162506E-02 0.2403866E-01 0.8411547E-03 0.5937885E+00 0.2056225E+01 0.4601189E-02 -0.3192712E-02 0.1408477E-02
62 -2.296278 3.396471 2.231825 0.2086971E+00 0.7698300E+00 0.2319129E+01 0.6572727E+01 0.3024012E-02 0.3391334E+00 -0.4858094E+00 -0.1466759E+00
63 -1.729773 2.816719 -0.900406 0.1083056E+00 0.4389441E+00 0.6027527E+00 0.3863276E+01 0.9331802E-02 0.1438141E+00 -0.1778922E+00 -0.3407808E-01
64 -1.681810 2.877559 0.905382 0.1487905E+00 0.6176446E+00 0.1224467E+01 0.4661224E+01 0.2633654E-01 0.2228982E+00 -0.2913853E+00 -0.6848710E-01
65 -1.354785 -0.976008 1.747022 0.4754695E-02 0.1546628E-01 0.3559223E-03 0.5990066E+00 0.3715019E+01 0.2963731E-02 -0.2060891E-02 0.9028400E-03
66 -1.626049 2.076319 -2.798184 0.1707815E+00 0.6559550E+00 0.1553963E+01 0.5522563E+01 0.5025381E-01 0.2602655E+00 -0.3565423E+00 -0.9627678E-01
68 -1.592041 2.137691 2.739311 0.1662049E+00 0.6491764E+00 0.1480092E+01 0.5333230E+01 0.5355857E-01 0.2524547E+00 -0.3426153E+00 -0.9016058E-01
70 -0.898428 -0.596617 -3.552048 0.1815830E+00 0.7243076E+00 0.1837833E+01 0.5539647E+01 0.3927299E-02 0.2879016E+00 -0.3947263E+00 -0.1068247E+00
71 -0.833315 -0.666394 0.008591 0.2040520E+00 0.5958470E+00 0.1703775E+01 0.8179246E+01 0.4189547E-02 0.3023737E+00 -0.4557856E+00 -0.1534119E+00
72 -0.939298 -0.602740 3.530738 0.1825073E+00 0.7301114E+00 0.1864194E+01 0.5542314E+01 0.2815778E-02 0.2902897E+00 -0.3980515E+00 -0.1077618E+00
73 0.641243 0.820609 -3.580779 0.8731691E-01 0.3617607E+00 0.3884902E+00 0.3273576E+01 0.2401102E-01 0.1096372E+00 -0.1288343E+00 -0.1919707E-01
75 -0.904782 3.045329 -2.008240 0.1375931E+00 0.5494732E+00 0.9922338E+00 0.4598974E+01 0.2788190E-01 0.1968711E+00 -0.2563738E+00 -0.5950277E-01
77 -0.820219 3.146787 2.045026 0.1681479E+00 0.6644485E+00 0.1532533E+01 0.5312564E+01 0.4660823E-01 0.2578216E+00 -0.3495311E+00 -0.9170950E-01
81 -0.806970 0.858725 -3.591232 0.7443941E-01 0.3102639E+00 0.2789021E+00 0.2925635E+01 0.1641851E-01 0.8953226E-01 -0.1014986E+00 -0.1196629E-01
82 1.553715 -1.918148 0.871166 0.3843440E-01 0.1538523E+00 0.5869689E-01 0.1960542E+01 0.1969761E-01 0.3821012E-01 -0.3795717E-01 0.2529455E-03
84 -0.848158 0.861430 3.537531 0.7726303E-01 0.3191288E+00 0.3009614E+00 0.3026449E+01 0.1152935E-01 0.9343094E-01 -0.1070797E+00 -0.1364873E-01
86 -0.958196 1.687330 -1.644763 0.4139631E-01 0.1521475E+00 0.5821538E-01 0.2243629E+01 0.1709335E-01 0.3958136E-01 -0.4112584E-01 -0.1544481E-02
87 -0.887454 1.764684 1.623926 0.3914111E-01 0.1420160E+00 0.4994113E-01 0.2189431E+01 0.4315797E-01 0.3662492E-01 -0.3774584E-01 -0.1120928E-02
88 -0.149114 0.317584 -0.677007 0.1582056E+00 0.3613317E+00 0.8004267E+00 0.8825589E+01 0.1660763E-02 0.1930955E+00 -0.2958580E+00 -0.1027626E+00
89 -0.132135 0.328642 0.669023 0.1573450E+00 0.3554086E+00 0.7812896E+00 0.8891468E+01 0.2856831E-02 0.1909058E+00 -0.2929594E+00 -0.1020536E+00
90 -0.116196 0.415024 2.458987 0.4514537E-01 0.1808678E+00 0.8578305E-01 0.2180757E+01 0.2269502E-01 0.4657916E-01 -0.4794137E-01 -0.1362210E-02
92 -0.021188 -0.065459 4.610295 0.1721762E+00 0.6543807E+00 0.1581356E+01 0.5611397E+01 0.2517860E-01 0.2620630E+00 -0.3605309E+00 -0.9846786E-01
93 -0.108340 0.401801 -2.480364 0.4444363E-01 0.1790906E+00 0.8341804E-01 0.2145637E+01 0.2787290E-01 0.4585940E-01 -0.4694616E-01 -0.1086759E-02
100 1.556844 -1.927470 -0.880276 0.3755040E-01 0.1500612E+00 0.5547680E-01 0.1933611E+01 0.2239231E-01 0.3710020E-01 -0.3668510E-01 0.4150991E-03
101 0.037845 -0.079312 -4.635712 0.1725725E+00 0.6574817E+00 0.1592162E+01 0.5606375E+01 0.2279514E-01 0.2631673E+00 -0.3619642E+00 -0.9879691E-01
105 0.607809 0.822478 3.576655 0.8424331E-01 0.3497734E+00 0.3602400E+00 0.3189472E+01 0.2495160E-01 0.1047786E+00 -0.1221138E+00 -0.1733523E-01
107 0.746994 3.035190 -1.982297 0.1052599E+00 0.4330237E+00 0.5916375E+00 0.3734277E+01 0.1066347E-01 0.1395469E+00 -0.1708378E+00 -0.3129095E-01
108 0.827918 3.050841 2.049364 0.8170799E-01 0.3455170E+00 0.3489010E+00 0.3068442E+01 0.7233112E-02 0.1017611E+00 -0.1171430E+00 -0.1538187E-01
109 0.607313 -0.707516 -3.298266 0.1394000E+00 0.5799591E+00 0.1097715E+01 0.4453011E+01 0.1394912E-01 0.2042667E+00 -0.2635436E+00 -0.5927691E-01
110 0.536919 -0.647669 -0.003010 0.1639674E+00 0.3807498E+00 0.8763620E+00 0.8890017E+01 0.5246891E-02 0.2044946E+00 -0.3138018E+00 -0.1093072E+00
111 0.566459 -0.697319 3.275352 0.1380702E+00 0.5740508E+00 0.1074331E+01 0.4427544E+01 0.1201166E-01 0.2015766E+00 -0.2596405E+00 -0.5806391E-01
113 0.786349 1.672967 -1.613210 0.3501064E-01 0.1404615E+00 0.4674467E-01 0.1838185E+01 0.4749212E-01 0.3416835E-01 -0.3322131E-01 0.9470340E-03
114 0.856086 1.667281 1.628175 0.3296983E-01 0.1307483E+00 0.3988301E-01 0.1786644E+01 0.1004980E+00 0.3152475E-01 -0.3036243E-01 0.1162329E-02
117 2.474839 -0.646653 -0.012127 0.2891436E-01 0.1136099E+00 0.2869222E-01 0.1652163E+01 0.5031747E-01 0.2675590E-01 -0.2510933E-01 0.1646570E-02
119 1.485195 2.028028 -2.754996 0.1392644E+00 0.5558533E+00 0.1047949E+01 0.4638597E+01 0.2083720E-01 0.2000747E+00 -0.2611861E+00 -0.6111137E-01
120 1.041174 -3.268477 1.809442 0.1795793E+00 0.7186439E+00 0.1802788E+01 0.5481001E+01 0.3976516E-02 0.2838943E+00 -0.3881276E+00 -0.1042333E+00
121 1.039705 -3.274482 -1.818115 0.1799083E+00 0.7192837E+00 0.1808073E+01 0.5492858E+01 0.3444892E-02 0.2845024E+00 -0.3891839E+00 -0.1046815E+00
123 1.538713 -1.994039 -2.420830 0.1104714E+00 0.4679967E+00 0.6785613E+00 0.3745014E+01 0.1003360E-01 0.1510267E+00 -0.1850543E+00 -0.3402754E-01
125 2.402997 1.836920 -1.572861 0.1388908E+00 0.5804329E+00 0.1096864E+01 0.4422322E+01 0.1568181E-01 0.2036914E+00 -0.2622745E+00 -0.5858315E-01
127 2.511562 1.827277 1.629042 0.1513799E+00 0.6244760E+00 0.1303447E+01 0.4744727E+01 0.2230883E-01 0.2275363E+00 -0.2989537E+00 -0.7141734E-01
128 1.522111 2.013274 2.783277 0.1417272E+00 0.5625219E+00 0.1079581E+01 0.4719500E+01 0.2054452E-01 0.2043712E+00 -0.2681120E+00 -0.6374076E-01
129 2.285672 3.265818 -2.225875 0.1781916E+00 0.6788449E+00 0.1701741E+01 0.5727801E+01 0.3835806E-02 0.2751528E+00 -0.3805944E+00 -0.1054416E+00
130 1.631483 2.807921 -0.856866 0.1213453E+00 0.5127576E+00 0.8265855E+00 0.3997049E+01 0.2077861E-01 0.1708561E+00 -0.2135229E+00 -0.4266674E-01
131 1.679188 2.793172 0.921304 0.1302805E+00 0.5463348E+00 0.9539795E+00 0.4222988E+01 0.1855036E-01 0.1871877E+00 -0.2377917E+00 -0.5060398E-01
132 2.439886 -3.321616 -2.404155 0.1733547E+00 0.6547969E+00 0.1598241E+01 0.5671952E+01 0.2194590E-01 0.2638818E+00 -0.3640644E+00 -0.1001826E+00
133 2.169861 -3.179722 -0.832197 0.1198656E+00 0.4809443E+00 0.7633255E+00 0.4175189E+01 0.1857169E-01 0.1638254E+00 -0.2074148E+00 -0.4358936E-01
134 2.167148 -3.171131 0.827780 0.1180631E+00 0.4735694E+00 0.7387401E+00 0.4134467E+01 0.1606357E-01 0.1605098E+00 -0.2026272E+00 -0.4211743E-01
135 2.437312 -3.291814 2.405814 0.1730311E+00 0.6538606E+00 0.1592437E+01 0.5662412E+01 0.2251226E-01 0.2632446E+00 -0.3630241E+00 -0.9977946E-01
136 2.799530 -2.092888 -1.589936 0.7777177E-01 0.3234068E+00 0.3027251E+00 0.3019261E+01 0.9833021E-02 0.9458652E-01 -0.1083214E+00 -0.1373483E-01
137 2.791109 -2.077583 1.572792 0.7880149E-01 0.3276407E+00 0.3115946E+00 0.3046300E+01 0.1344818E-01 0.9619394E-01 -0.1104777E+00 -0.1428377E-01
138 2.373722 3.238329 2.280778 0.1783615E+00 0.6780646E+00 0.1700632E+01 0.5743510E+01 0.3882448E-02 0.2752804E+00 -0.3810446E+00 -0.1057642E+00
139 3.348359 0.562034 -0.702043 0.1098327E+00 0.4673921E+00 0.6700848E+00 0.3713792E+01 0.1731248E-01 0.1502236E+00 -0.1835991E+00 -0.3337554E-01
140 3.408699 0.566849 0.717360 0.9665531E-01 0.4127606E+00 0.5097736E+00 0.3398530E+01 0.1705482E-01 0.1272426E+00 -0.1512950E+00 -0.2405242E-01
141 3.655848 -0.871601 0.737087 0.1486139E+00 0.5871139E+00 0.1196184E+01 0.4893917E+01 0.1900621E-01 0.2175726E+00 -0.2883667E+00 -0.7079413E-01
142 3.662887 -0.878920 -0.772172 0.1503419E+00 0.5958630E+00 0.1231815E+01 0.4915866E+01 0.2348388E-01 0.2213598E+00 -0.2937538E+00 -0.7239403E-01
143 -2.500655 1.926707 -1.608436 0.1881355E+00 0.7410611E+00 0.1937707E+01 0.5743946E+01 0.2844432E-01 0.3008691E+00 -0.4164730E+00 -0.1156039E+00
144 1.518978 -1.978064 2.407709 0.1109738E+00 0.4699748E+00 0.6846316E+00 0.3757558E+01 0.8418421E-02 0.1519107E+00 -0.1863277E+00 -0.3441700E-01
145 4.692681 0.026621 -0.033477 0.1770070E+00 0.6701756E+00 0.1670537E+01 0.5737756E+01 0.2251894E-02 0.2719169E+00 -0.3762900E+00 -0.1043730E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.355521 0.357034 -0.059765 0.5424801E-02 0.1893266E-01 0.3508690E-03 0.6095948E+00 -0.1795149E+01 0.3636329E-02 -0.2539492E-02 0.1096836E-02
51 -0.051820 3.082223 -0.247524 0.6044690E-02 0.2413274E-01 0.6232767E-03 0.5727474E+00 -0.2169940E+01 0.4598039E-02 -0.3162893E-02 0.1435147E-02
52 -1.256313 -0.889546 1.751178 0.4748614E-02 0.1552100E-01 0.3104345E-03 0.5956230E+00 -0.5031674E+01 0.2972028E-02 -0.2063806E-02 0.9082224E-03
53 -1.845608 0.468711 0.746070 0.5872086E-02 0.2141667E-01 0.4472271E-03 0.6149623E+00 -0.1786578E+01 0.4118214E-02 -0.2882260E-02 0.1235954E-02
54 -1.905018 0.414415 -0.710752 0.5954899E-02 0.2131437E-01 0.4845005E-03 0.6325061E+00 -0.2126562E+01 0.4114123E-02 -0.2899653E-02 0.1214470E-02
56 2.138656 -0.064428 -2.140030 0.3895238E-02 0.1454217E-01 0.2387294E-03 0.4569557E+00 -0.2905346E+01 0.2700575E-02 -0.1765608E-02 0.9349670E-03
61 0.249235 2.188093 1.766308 0.1935961E-01 0.6788551E-01 0.5106497E-02 0.1416872E+01 -0.2081028E+01 0.1532196E-01 -0.1367255E-01 0.1649416E-02
67 0.163386 2.147891 -1.730579 0.2190797E-01 0.7891627E-01 0.7778441E-02 0.1497788E+01 -0.2696254E+01 0.1807771E-01 -0.1642634E-01 0.1651363E-02
69 -2.558465 1.981214 -0.043340 0.1628175E-01 0.7457276E-01 0.4641143E-02 0.9664991E+00 -0.1499294E+01 0.1543190E-01 -0.1222061E-01 0.3211292E-02
76 -0.044784 3.061948 0.316017 0.6104708E-02 0.2468539E-01 0.6805052E-03 0.5692214E+00 -0.2545444E+01 0.4699710E-02 -0.3228071E-02 0.1471639E-02
78 1.554851 0.455986 -0.812806 0.5862871E-02 0.2126286E-01 0.3450231E-03 0.6177918E+00 -0.1397724E+01 0.4091143E-02 -0.2866573E-02 0.1224571E-02
79 -0.817740 1.646833 -0.011381 0.7035569E-02 0.2778324E-01 0.5758087E-03 0.6407111E+00 -0.1373012E+01 0.5372250E-02 -0.3798689E-02 0.1573561E-02
80 -0.659167 1.013079 -2.629678 0.2278064E-01 0.8343914E-01 0.8133565E-02 0.1511889E+01 -0.2254569E+01 0.1916280E-01 -0.1746582E-01 0.1696982E-02
83 -0.663392 1.033018 2.584741 0.2342940E-01 0.8659278E-01 0.9137507E-02 0.1526629E+01 -0.2469601E+01 0.1994026E-01 -0.1823232E-01 0.1707940E-02
85 0.695674 -0.687553 -1.582061 0.7712638E-02 0.2909057E-01 0.6772547E-03 0.7131799E+00 -0.1448049E+01 0.5712879E-02 -0.4153115E-02 0.1559764E-02
97 -0.064229 2.119808 2.943915 0.1116394E-01 0.4769172E-01 0.1427854E-02 0.8057485E+00 -0.1204345E+01 0.9549766E-02 -0.7176604E-02 0.2373163E-02
98 -0.074696 2.099154 -2.937789 0.1119683E-01 0.4767464E-01 0.1386688E-02 0.8099988E+00 -0.1182580E+01 0.9554790E-02 -0.7190920E-02 0.2363870E-02
99 2.339725 -1.471294 -0.820898 0.2002024E-01 0.7026304E-01 0.6662198E-02 0.1447666E+01 -0.3761258E+01 0.1594873E-01 -0.1433171E-01 0.1617028E-02
102 0.649270 1.636341 -0.021692 0.6620611E-02 0.2499558E-01 0.4592860E-03 0.6435466E+00 -0.1360535E+01 0.4836173E-02 -0.3423450E-02 0.1412723E-02
103 0.686879 -0.686110 1.562348 0.8015476E-02 0.3012705E-01 0.7340315E-03 0.7342976E+00 -0.1459216E+01 0.5942934E-02 -0.4354106E-02 0.1588828E-02
104 2.177547 -0.055776 2.164227 0.3756607E-02 0.1386587E-01 0.2101198E-03 0.4511549E+00 -0.2449780E+01 0.2571631E-02 -0.1676794E-02 0.8948369E-03
106 0.493125 1.041576 -2.564847 0.2369288E-01 0.8552575E-01 0.1017702E-01 0.1574754E+01 -0.4237399E+01 0.1986604E-01 -0.1835065E-01 0.1515395E-02
112 1.630807 0.460260 0.825919 0.5249114E-02 0.1856953E-01 0.2560646E-03 0.5883316E+00 -0.1369852E+01 0.3550133E-02 -0.2457882E-02 0.1092251E-02
115 0.495292 1.045944 2.567441 0.2369180E-01 0.8595956E-01 0.1023624E-01 0.1566688E+01 -0.4208374E+01 0.1993792E-01 -0.1838595E-01 0.1551971E-02
118 3.076420 -2.113336 -0.012706 0.1081456E-01 0.4309259E-01 0.1169634E-02 0.8457175E+00 -0.1215115E+01 0.8700604E-02 -0.6628062E-02 0.2072542E-02
122 1.801303 -2.336660 -0.143934 0.2345209E-01 0.8596334E-01 0.1103650E-01 0.1540289E+01 -0.1199728E+02 0.1984424E-01 -0.1819765E-01 0.1646594E-02
124 2.332536 -1.467753 0.807284 0.2056516E-01 0.7280639E-01 0.7183285E-02 0.1461046E+01 -0.3852070E+01 0.1656663E-01 -0.1493165E-01 0.1634972E-02
126 2.565341 1.819094 0.044410 0.1110444E-01 0.4879050E-01 0.1599151E-02 0.7806186E+00 -0.1267000E+01 0.9718698E-02 -0.7239772E-02 0.2478926E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.709369 1.047592 0.017556 0.4092736E-02 0.1585806E-01 0.1136424E-03 0.4550432E+00 -0.3899515E+00 0.2943681E-02 -0.1922847E-02 0.1020834E-02
60 -0.076214 1.917254 -2.721347 0.1097253E-01 0.4614215E-01 0.8884979E-03 0.8091452E+00 -0.6369420E+00 0.9246012E-02 -0.6956487E-02 0.2289525E-02
74 1.557601 0.978074 0.052756 0.3596810E-02 0.1272737E-01 0.6100304E-04 0.4571621E+00 -0.2632425E+00 0.2363665E-02 -0.1545487E-02 0.8181780E-03
91 1.739372 -0.047170 1.653538 0.3187537E-02 0.1238931E-01 0.6795399E-04 0.3839943E+00 -0.1534382E+00 0.2263110E-02 -0.1428894E-02 0.8342162E-03
94 -0.054497 1.937560 2.700706 0.1088582E-01 0.4569856E-01 0.8772484E-03 0.8062681E+00 -0.5674684E+00 0.9151647E-02 -0.6878654E-02 0.2272993E-02
95 2.764401 -1.937756 -0.014142 0.1039759E-01 0.4105729E-01 0.6478094E-03 0.8313377E+00 -0.5058761E+00 0.8265069E-02 -0.6265814E-02 0.1999255E-02
96 -0.054589 2.200135 -0.030712 0.4140767E-02 0.1678137E-01 0.1064787E-03 0.4384505E+00 -0.2890605E+00 0.3103470E-02 -0.2011597E-02 0.1091872E-02
116 1.688480 -0.062414 -1.668363 0.3341064E-02 0.1314214E-01 0.7882594E-04 0.3915209E+00 -0.1825556E+00 0.2404750E-02 -0.1523964E-02 0.8807859E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 82 1 13 2.471068 2.473514 29
2 144 1 24 2.029428 2.029539 25
3 120 1 26 1.852798 1.852811 24
4 137 1 33 2.180302 2.180459 25
5 134 1 39 2.015344 2.015528 24
6 135 1 41 1.869347 1.869356 22
7 132 2 5 1.868602 1.868610 23
8 86 3 15 2.458299 2.459966 29
9 143 3 23 1.837737 1.837936 22
10 63 3 25 2.047131 2.047416 27
11 66 3 34 1.874596 1.874841 25
12 75 3 40 1.961270 1.961682 25
13 58 3 43 1.803838 1.803859 26
14 114 4 16 2.539076 2.541023 29
15 127 4 22 1.912087 1.912268 25
16 131 4 27 1.971174 1.971373 26
17 128 4 35 1.948188 1.948446 25
18 108 4 38 2.156119 2.156361 27
19 138 4 44 1.856721 1.856723 24
20 100 5 13 2.480717 2.483133 29
21 123 5 18 2.031205 2.031317 26
22 121 5 28 1.852080 1.852091 25
23 136 5 29 2.185396 2.185558 25
24 133 5 39 2.009306 2.009492 25
25 129 6 8 1.856995 1.856998 24
26 113 6 15 2.512847 2.514727 29
27 125 6 20 1.944989 1.945190 26
28 130 6 27 1.998041 1.998217 27
29 119 6 31 1.954444 1.954660 26
30 107 6 40 2.060235 2.060416 26
31 62 7 9 1.796639 1.796644 23
32 87 7 16 2.484498 2.486190 29
33 57 7 19 2.018111 2.018552 29
34 64 7 25 1.919190 1.919862 27
35 68 7 32 1.885387 1.885768 27
36 77 7 38 1.880033 1.880296 25
37 90 10 16 2.408645 2.410682 29
38 72 10 17 1.846422 1.846464 24
39 111 10 24 1.944736 1.944905 25
40 84 10 32 2.179603 2.179880 26
41 105 10 35 2.154531 2.154776 27
42 92 10 37 1.871323 1.871334 23
43 117 11 13 2.595245 2.597244 29
44 139 11 20 2.036408 2.036581 24
45 140 11 22 2.086687 2.086858 24
46 142 11 29 1.923247 1.923420 24
47 141 11 33 1.928378 1.928586 25
48 145 11 42 1.859741 1.859748 22
49 93 12 15 2.413523 2.415531 29
50 109 12 18 1.940825 1.940992 25
51 70 12 21 1.848765 1.848817 25
52 101 12 30 1.870187 1.870194 23
53 73 12 31 2.140082 2.140348 27
54 81 12 34 2.192525 2.192775 26
55 110 13 36 1.756689 1.756713 24
56 65 14 17 3.437751 3.492753 37
57 49 14 19 3.273944 3.300298 37
58 46 14 23 3.281533 3.303940 37
59 71 14 36 1.653065 1.653069 22
60 88 15 36 1.772222 1.772241 24
61 89 16 36 1.775053 1.775073 24
62 50 19 45 1.010637 1.010707 20
63 48 23 45 1.673822 1.675282 27
64 59 25 27 3.217814 3.219145 37

Timing

Factor
Cpu 151742.58
System 339.36
Elapsed 153181.14


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