GENERAL INFO

Title: /AsMoW As01Mo05W06O39-0H-iso-1464
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115943
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo5O39W6
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: -7
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 1.07
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.20

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -348.6878 eV
Kinetic Energy 408.4878 eV
Coulomb (Steric+OrbInt) Energy -71.4449 eV
XC Energy -376.4181 eV
Solvation -58.3349 eV
Total Bonding Energy -446.3980 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075253
Orthogonalized Fragments: 0.00042950624191
SCF: 0.00025267430059

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
2.15914625 0.02897810 0.87298309 2.32913111

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.83606986 0.82430447 -8.90658448 14.71481220 0.73380920 3.12125766

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.541366 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.054 41.262 229.892 320.208
Internal Energy (kcal.mol-1): 0.889 0.889 118.391 120.168
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.754 220.715
G (kJ.mol-1 // kcal.mol-1) -42965 // -10268.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.109149 -0.005746 3.544428
W 0.121701 0.005717 -3.550902
W -0.101286 3.606236 -0.001868
W 2.535542 -1.838237 1.852059
W -2.566789 1.847556 -1.696949
W -2.526238 -2.054349 -1.724665
As -0.084657 -0.126997 -0.009043
Mo 2.614303 1.751703 -1.897818
Mo -2.558396 -2.084002 1.712668
Mo -2.577727 1.860147 1.736486
Mo 2.606809 1.755919 1.894289
Mo 2.525720 -1.851604 -1.851758
O 0.947470 -0.112244 1.362249
O -1.076244 -1.502761 -0.016919
O 0.953138 -0.096027 -1.373644
O -0.971595 1.348145 -0.002045
O -3.019643 0.111709 1.595014
O 3.055080 -1.552142 0.004544
O -2.993274 0.074981 -1.560840
O 3.067691 1.745746 0.002049
O 1.411905 -3.142162 -1.500976
O 1.143535 2.948638 1.307419
O -1.144059 -1.302666 -2.903942
O -1.125399 1.354729 2.951169
O -1.131807 1.337954 -2.927683
O -1.156504 -1.289689 2.888739
O 1.141741 2.937754 -1.305296
O 1.440326 -3.162318 1.511330
O 3.440287 0.127161 2.145578
O -3.478086 -2.185228 -0.005715
O 3.455000 0.140100 -2.154977
O -3.425182 2.272389 -0.003256
O 1.482538 1.379163 3.468503
O 1.559289 -1.292077 -3.513818
O -1.474994 3.518004 1.336949
O -1.873617 -3.687071 -1.723604
O -1.888400 -3.696811 1.739853
O -1.481115 3.499089 -1.351908
O 1.562351 -1.298366 3.498876
O 1.485770 1.389766 -3.478874
O -0.212844 -0.021473 5.262540
O 3.925409 -2.661660 -2.526517
O -0.210355 0.000081 -5.267121
O 0.242231 5.323815 -0.013161
O 3.948034 -2.639581 2.531707
O 3.746212 2.906473 -2.542682
O -3.754801 2.499270 -2.810042
O -3.921542 -2.225318 2.803790
O -3.898861 -2.226904 -2.814852
O -3.753128 2.538508 2.834197
O 3.744508 2.899478 2.546441

Total CPs

Type CP Number
3,-3 51
3,+1 39
3,-1 77
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.109149 -0.005746 3.544428 0.4361414E+07
2 0.121701 0.005717 -3.550902 0.4361414E+07
3 -0.101286 3.606236 -0.001868 0.4361415E+07
4 2.535542 -1.838237 1.852059 0.4361415E+07
5 -2.566789 1.847556 -1.696949 0.4361414E+07
6 -2.526238 -2.054349 -1.724665 0.4361415E+07
7 -0.084657 -0.126997 -0.009043 0.4276088E+05
8 2.614303 1.751703 -1.897818 0.1240650E+06
9 -2.558396 -2.084002 1.712668 0.1240648E+06
10 -2.577727 1.860147 1.736486 0.1240649E+06
11 2.606809 1.755919 1.894289 0.1240650E+06
12 2.525720 -1.851604 -1.851758 0.1240648E+06
13 0.947470 -0.112244 1.362249 0.3190248E+03
14 -1.076244 -1.502761 -0.016919 0.3190714E+03
15 0.953138 -0.096027 -1.373644 0.3190328E+03
16 -0.971595 1.348145 -0.002045 0.3190190E+03
17 -3.019643 0.111709 1.595014 0.3191733E+03
18 3.055080 -1.552142 0.004544 0.3188822E+03
19 -2.993274 0.074981 -1.560840 0.3190004E+03
20 3.067691 1.745746 0.002049 0.3189767E+03
21 1.411905 -3.142162 -1.500976 0.3194708E+03
22 1.143535 2.948638 1.307419 0.3189357E+03
23 -1.144059 -1.302666 -2.903942 0.3188271E+03
24 -1.125399 1.354729 2.951169 0.3189248E+03
25 -1.131807 1.337954 -2.927683 0.3188618E+03
26 -1.156504 -1.289689 2.888739 0.3188934E+03
27 1.141741 2.937754 -1.305296 0.3189387E+03
28 1.440326 -3.162318 1.511330 0.3193171E+03
29 3.440287 0.127161 2.145578 0.3191246E+03
30 -3.478086 -2.185228 -0.005715 0.3189555E+03
31 3.455000 0.140100 -2.154977 0.3191681E+03
32 -3.425182 2.272389 -0.003256 0.3189839E+03
33 1.482538 1.379163 3.468503 0.3189859E+03
34 1.559289 -1.292077 -3.513818 0.3189819E+03
35 -1.474994 3.518004 1.336949 0.3189993E+03
36 -1.873617 -3.687071 -1.723604 0.3192551E+03
37 -1.888400 -3.696811 1.739853 0.3194026E+03
38 -1.481115 3.499089 -1.351908 0.3189443E+03
39 1.562351 -1.298366 3.498876 0.3189255E+03
40 1.485770 1.389766 -3.478874 0.3189839E+03
41 -0.212844 -0.021473 5.262540 0.3192793E+03
42 3.925409 -2.661660 -2.526517 0.3193538E+03
43 -0.210355 0.000081 -5.267121 0.3192801E+03
44 0.242231 5.323815 -0.013161 0.3192510E+03
45 3.948034 -2.639581 2.531707 0.3192226E+03
46 3.746212 2.906473 -2.542682 0.3193901E+03
47 -3.754801 2.499270 -2.810042 0.3192486E+03
48 -3.921542 -2.225318 2.803790 0.3193629E+03
49 -3.898861 -2.226904 -2.814852 0.3192248E+03
50 -3.753128 2.538508 2.834197 0.3193745E+03
51 3.744508 2.899478 2.546441 0.3193931E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.708890 -0.076565 0.749157 0.8970960E-02 0.3390942E-01 0.1042046E-02 0.7870898E+00 -0.1621283E+01 0.6763644E-02 -0.5049932E-02 0.1713712E-02
53 -1.678706 -0.060147 -0.742254 0.9983914E-02 0.3787719E-01 0.1285974E-02 0.8421772E+00 -0.1602893E+01 0.7642002E-02 -0.5814707E-02 0.1827295E-02
55 1.660833 -0.778263 -0.012737 0.8826745E-02 0.3583761E-01 0.9789469E-03 0.7248950E+00 -0.1396604E+01 0.7055373E-02 -0.5151343E-02 0.1904030E-02
56 -2.909028 0.336894 0.020262 0.6561591E-02 0.2714282E-01 0.8995506E-03 0.5838573E+00 -0.5972546E+01 0.5184118E-02 -0.3582530E-02 0.1601588E-02
58 -2.984517 -0.434124 0.027287 0.5547004E-02 0.2268497E-01 0.3869678E-03 0.5280064E+00 -0.1337199E+01 0.4279903E-02 -0.2888565E-02 0.1391339E-02
62 -1.743922 0.006186 -2.427837 0.1170708E-01 0.5737790E-01 0.2224405E-02 0.7249081E+00 -0.1276613E+01 0.1129605E-01 -0.8247634E-02 0.3048421E-02
66 -1.209271 2.394307 -0.667138 0.2742198E-01 0.1101055E+00 0.1737423E-01 0.1560637E+01 -0.6127785E+01 0.2551071E-01 -0.2349503E-01 0.2015679E-02
67 -1.761191 0.029328 2.436159 0.1142509E-01 0.5578768E-01 0.2122348E-02 0.7158812E+00 -0.1286930E+01 0.1096200E-01 -0.7977087E-02 0.2984917E-02
68 0.547067 1.485076 0.854482 0.7350092E-02 0.2877601E-01 0.6431165E-03 0.6653812E+00 -0.1416342E+01 0.5593795E-02 -0.3993586E-02 0.1600209E-02
72 -0.542808 0.750509 -1.552864 0.8924111E-02 0.3454320E-01 0.9378654E-03 0.7659354E+00 -0.1427565E+01 0.6859612E-02 -0.5083422E-02 0.1776189E-02
73 -1.356843 2.300550 0.764094 0.2584910E-01 0.1016242E+00 0.1374325E-01 0.1532352E+01 -0.3468251E+01 0.2342586E-01 -0.2144568E-01 0.1980181E-02
75 -0.548345 0.764139 1.554984 0.8392064E-02 0.3246826E-01 0.8245450E-03 0.7355329E+00 -0.1422166E+01 0.6406438E-02 -0.4695811E-02 0.1710627E-02
77 -0.596417 -0.848027 -1.518361 0.1004861E-01 0.3888559E-01 0.1303511E-02 0.8292158E+00 -0.1543742E+01 0.7824454E-02 -0.5927511E-02 0.1896943E-02
78 -2.244780 -1.837194 0.190246 0.3081248E-01 0.1275130E+00 0.2240131E-01 0.1636576E+01 -0.4154669E+01 0.2994738E-01 -0.2801649E-01 0.1930886E-02
80 -0.622289 -0.860924 1.489401 0.9778941E-02 0.3788578E-01 0.1255002E-02 0.8133734E+00 -0.1564207E+01 0.7598267E-02 -0.5725089E-02 0.1873178E-02
86 -2.009570 2.894868 0.007847 0.1243814E-01 0.5826989E-01 0.1949747E-02 0.7896382E+00 -0.1131495E+01 0.1162882E-01 -0.8690168E-02 0.2938652E-02
89 -2.180300 1.762372 0.170771 0.2596154E-01 0.1007052E+00 0.1347265E-01 0.1557562E+01 -0.3419444E+01 0.2331981E-01 -0.2146332E-01 0.1856491E-02
91 -0.166815 2.211336 -1.950863 0.5855029E-02 0.2428152E-01 0.6644853E-03 0.5397828E+00 -0.2761060E+01 0.4593035E-02 -0.3115689E-02 0.1477346E-02
93 -0.244949 -2.624756 -1.841916 0.2874440E-02 0.1135008E-01 0.1062972E-03 0.3528063E+00 -0.1409352E+01 0.2058529E-02 -0.1279538E-02 0.7789908E-03
97 -0.255647 -2.660134 1.862781 0.2622761E-02 0.1034946E-01 0.8714972E-04 0.3321187E+00 -0.1410661E+01 0.1868128E-02 -0.1148892E-02 0.7192361E-03
99 0.178230 1.997158 2.207248 0.5750790E-02 0.2384003E-01 0.6460015E-03 0.5335627E+00 -0.2744141E+01 0.4503345E-02 -0.3046682E-02 0.1456663E-02
103 -0.186792 2.242225 1.953279 0.5715577E-02 0.2384103E-01 0.6145041E-03 0.5281065E+00 -0.2309334E+01 0.4498114E-02 -0.3035970E-02 0.1462144E-02
106 1.440899 0.776610 2.194942 0.2351912E-01 0.9015281E-01 0.9550288E-02 0.1475715E+01 -0.2338350E+01 0.2056879E-01 -0.1859939E-01 0.1969408E-02
109 0.539147 1.486457 -0.858044 0.7574734E-02 0.2981532E-01 0.6916586E-03 0.6752314E+00 -0.1418380E+01 0.5808064E-02 -0.4162297E-02 0.1645767E-02
111 2.205571 -0.256039 -1.744556 0.2258094E-01 0.8693663E-01 0.9534171E-02 0.1429926E+01 -0.2816606E+01 0.1966915E-01 -0.1760413E-01 0.2065012E-02
114 -0.287998 -2.713209 -1.257493 0.2901425E-02 0.1147348E-01 0.9862001E-04 0.3544895E+00 -0.1314366E+01 0.2081715E-02 -0.1295059E-02 0.7866558E-03
115 -0.297150 -2.720789 1.254999 0.2589035E-02 0.1028316E-01 0.7618161E-04 0.3271270E+00 -0.1271974E+01 0.1854022E-02 -0.1137255E-02 0.7167674E-03
119 2.059533 0.026719 -2.837647 0.1156434E-01 0.5380487E-01 0.1670716E-02 0.7574020E+00 -0.1126388E+01 0.1066547E-01 -0.7879732E-02 0.2785742E-02
120 1.442262 0.786060 -2.211092 0.2381237E-01 0.9159637E-01 0.9833510E-02 0.1482766E+01 -0.2319474E+01 0.2092506E-01 -0.1895103E-01 0.1974031E-02
122 0.194601 1.970649 -2.208589 0.5811594E-02 0.2422948E-01 0.6389855E-03 0.5342705E+00 -0.2335884E+01 0.4577626E-02 -0.3097882E-02 0.1479745E-02
123 3.011349 0.090505 -0.254625 0.5003442E-02 0.2034374E-01 0.4565709E-03 0.4957894E+00 -0.2460613E+01 0.3810881E-02 -0.2535829E-02 0.1275053E-02
130 1.372878 -0.821285 2.293713 0.3001603E-01 0.1201384E+00 0.2008560E-01 0.1662851E+01 -0.4277514E+01 0.2834691E-01 -0.2665922E-01 0.1687687E-02
131 1.428779 -0.857029 -2.261567 0.2864971E-01 0.1140522E+00 0.1639878E-01 0.1620726E+01 -0.2723386E+01 0.2671069E-01 -0.2490831E-01 0.1802376E-02
137 1.709018 0.739144 0.000565 0.6264141E-02 0.2404477E-01 0.4451626E-03 0.6100447E+00 -0.1405156E+01 0.4618645E-02 -0.3226097E-02 0.1392548E-02
140 3.008850 0.092970 0.208274 0.5048575E-02 0.2040998E-01 0.4924318E-03 0.5016322E+00 -0.3540529E+01 0.3828259E-02 -0.2554023E-02 0.1274236E-02
141 1.736086 -2.805994 -0.002424 0.7168756E-02 0.3243051E-01 0.1051017E-02 0.5663250E+00 -0.1851092E+01 0.6170343E-02 -0.4233059E-02 0.1937284E-02
145 2.051324 0.029154 2.837838 0.1181383E-01 0.5554446E-01 0.1773963E-02 0.7602510E+00 -0.1129718E+01 0.1101690E-01 -0.8147683E-02 0.2869216E-02
149 2.184149 -0.122117 1.729113 0.2381415E-01 0.9497566E-01 0.1302490E-01 0.1430186E+01 -0.7325963E+01 0.2148898E-01 -0.1923405E-01 0.2254934E-02
162 1.778990 2.515046 0.001964 0.1219087E-01 0.6093239E-01 0.2474041E-02 0.7302797E+00 -0.1252731E+01 0.1200947E-01 -0.8785840E-02 0.3223629E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.764695 -1.734759 -0.852442 0.5731790E-01 0.2306062E+00 0.1422953E+00 0.2546201E+01 0.1528366E-01 0.6289977E-01 -0.6814800E-01 -0.5248222E-02
60 -2.783749 -0.934365 1.645989 0.6230890E-01 0.2616885E+00 0.1833827E+00 0.2578766E+01 0.5719894E-02 0.7173282E-01 -0.7804351E-01 -0.6310687E-02
61 -2.918873 0.263362 0.020438 0.6563681E-02 0.2668397E-01 0.9672341E-03 0.5942126E+00 0.4918534E+01 0.5107992E-02 -0.3544993E-02 0.1562999E-02
63 -2.797397 0.926355 1.657750 0.1861469E+00 0.7493312E+00 0.1920481E+01 0.5580835E+01 0.2802331E-01 0.2991341E+00 -0.4109354E+00 -0.1118013E+00
65 -2.780917 0.892901 -1.622108 0.1884465E+00 0.7701295E+00 0.2021472E+01 0.5542376E+01 0.1984710E-01 0.3062027E+00 -0.4198731E+00 -0.1136704E+00
69 -2.198417 -2.944417 1.726713 0.2215286E+00 0.8395248E+00 0.2675050E+01 0.6657268E+01 0.1151945E-01 0.3727934E+00 -0.5357055E+00 -0.1629122E+00
70 -2.172414 -2.934642 -1.723250 0.2303905E+00 0.8862880E+00 0.2948712E+01 0.6732030E+01 0.1305878E-01 0.3963195E+00 -0.5710671E+00 -0.1747475E+00
71 -3.013319 -2.116231 -0.804744 0.1344092E+00 0.5109088E+00 0.9217636E+00 0.4756836E+01 0.4244078E-01 0.1864144E+00 -0.2451015E+00 -0.5868716E-01
74 -1.980274 2.710011 -1.502646 0.1223031E+00 0.4855407E+00 0.7671291E+00 0.4276776E+01 0.2298515E-01 0.1674463E+00 -0.2135074E+00 -0.4606114E-01
79 1.705905 -0.959194 1.575104 0.4675555E-01 0.1839134E+00 0.8515910E-01 0.2273640E+01 0.2766577E-01 0.4807527E-01 -0.5017220E-01 -0.2096921E-02
81 -1.790907 -1.643598 -2.338662 0.1305275E+00 0.5415108E+00 0.9356085E+00 0.4274079E+01 0.1385223E-01 0.1866876E+00 -0.2379976E+00 -0.5130993E-01
82 -1.785208 -1.750349 0.833244 0.4918595E-01 0.2010801E+00 0.1032295E+00 0.2262798E+01 0.2847338E-01 0.5247184E-01 -0.5467365E-01 -0.2201809E-02
83 -0.221264 -3.360882 -1.601172 0.3791301E-02 0.1437150E-01 0.3694488E-03 0.4420026E+00 0.1999394E+00 0.2659927E-02 -0.1726978E-02 0.9329484E-03
84 -1.819133 -1.654362 2.318015 0.1147904E+00 0.4725573E+00 0.6919907E+00 0.3953680E+01 0.1447135E-01 0.1566071E+00 -0.1950748E+00 -0.3846774E-01
85 -1.807619 1.583233 2.364563 0.1259177E+00 0.5194863E+00 0.8468834E+00 0.4196146E+01 0.1038676E-01 0.1774078E+00 -0.2249439E+00 -0.4753617E-01
87 -1.800092 1.568118 -2.339914 0.1341074E+00 0.5568536E+00 0.9914443E+00 0.4348041E+01 0.8083115E-02 0.1936932E+00 -0.2481730E+00 -0.5447979E-01
88 -1.734304 1.567038 -0.831616 0.4882905E-01 0.1952097E+00 0.9503441E-01 0.2302725E+01 0.2077503E-01 0.5126472E-01 -0.5372701E-01 -0.2462286E-02
90 -1.744112 1.576004 0.851106 0.4213794E-01 0.1734316E+00 0.7119890E-01 0.2027404E+01 0.2103395E-01 0.4355594E-01 -0.4375397E-01 -0.1980297E-03
95 -0.224387 -3.384604 1.617017 0.3472339E-02 0.1306741E-01 0.3058991E-03 0.4198821E+00 0.1762961E+00 0.2406517E-02 -0.1546181E-02 0.8603352E-03
101 -0.835674 3.530084 -0.716390 0.1469637E+00 0.5757320E+00 0.1139385E+01 0.4898650E+01 0.3877940E-01 0.2134682E+00 -0.2830035E+00 -0.6953523E-01
102 -0.833340 3.540466 0.707570 0.1522329E+00 0.5956752E+00 0.1229590E+01 0.5020935E+01 0.4110033E-01 0.2238978E+00 -0.2988768E+00 -0.7497901E-01
104 -0.553409 -0.681536 -3.192992 0.1422837E+00 0.6042779E+00 0.1142053E+01 0.4422165E+01 0.1590519E-01 0.2120554E+00 -0.2730412E+00 -0.6098587E-01
105 -0.568364 -0.788250 -0.013648 0.1868701E+00 0.4988576E+00 0.1325082E+01 0.8437291E+01 0.2809782E-01 0.2585182E+00 -0.3923220E+00 -0.1338038E+00
107 -0.566107 -0.681290 3.181010 0.1473950E+00 0.6240218E+00 0.1226715E+01 0.4541697E+01 0.1829921E-01 0.2220919E+00 -0.2881783E+00 -0.6608643E-01
108 -0.012418 2.105155 -2.058249 0.5891455E-02 0.2370304E-01 0.7949961E-03 0.5587019E+00 0.2476669E+01 0.4502295E-02 -0.3078831E-02 0.1423464E-02
110 -0.550112 0.708845 3.212937 0.1440713E+00 0.5976865E+00 0.1149941E+01 0.4564947E+01 0.1089670E-01 0.2132980E+00 -0.2771744E+00 -0.6387641E-01
112 -0.547284 0.705035 -3.203977 0.1430662E+00 0.5979419E+00 0.1139618E+01 0.4510062E+01 0.9652478E-02 0.2120218E+00 -0.2745581E+00 -0.6253629E-01
113 -0.513041 0.582341 -0.006224 0.1768250E+00 0.4551273E+00 0.1145675E+01 0.8434381E+01 0.6603914E-02 0.2358011E+00 -0.3578204E+00 -0.1220193E+00
117 0.882044 -0.689401 3.499507 0.1421351E+00 0.5624981E+00 0.1065495E+01 0.4742359E+01 0.6134062E-01 0.2048983E+00 -0.2691722E+00 -0.6427382E-01
118 0.017449 2.102053 2.092110 0.5791722E-02 0.2327704E-01 0.7723854E-03 0.5529658E+00 0.2403653E+01 0.4415815E-02 -0.3012370E-02 0.1403445E-02
124 1.754953 0.808797 -1.614693 0.3183410E-01 0.1299411E+00 0.3579326E-01 0.1695720E+01 0.5245394E-01 0.3083785E-01 -0.2919041E-01 0.1647439E-02
125 -0.527151 2.426918 -0.002160 0.4377040E-01 0.1756038E+00 0.7350241E-01 0.2133275E+01 0.1565480E-01 0.4487610E-01 -0.4585125E-01 -0.9751488E-03
126 0.562384 3.241539 0.686835 0.1469890E+00 0.6100781E+00 0.1207581E+01 0.4624192E+01 0.1539313E-01 0.2192263E+00 -0.2859330E+00 -0.6670676E-01
127 0.848118 0.736891 -3.492592 0.1425979E+00 0.5583765E+00 0.1066637E+01 0.4803319E+01 0.4617804E-01 0.2048153E+00 -0.2700364E+00 -0.6522115E-01
128 0.840134 0.725662 3.483987 0.1400601E+00 0.5478839E+00 0.1023938E+01 0.4750968E+01 0.4205019E-01 0.1997714E+00 -0.2625719E+00 -0.6280046E-01
129 1.750175 0.801350 1.609456 0.3085082E-01 0.1255758E+00 0.3288953E-01 0.1665271E+01 0.5936422E-01 0.2964254E-01 -0.2789113E-01 0.1751410E-02
132 0.524237 -0.046888 -2.409967 0.5476260E-01 0.2202775E+00 0.1256587E+00 0.2470490E+01 0.1466648E-01 0.5938764E-01 -0.6370590E-01 -0.4318264E-02
133 0.886153 -0.681763 -3.510652 0.1455138E+00 0.5729496E+00 0.1118142E+01 0.4841767E+01 0.6259783E-01 0.2110786E+00 -0.2789198E+00 -0.6784121E-01
134 0.409696 -0.121869 0.652437 0.1788578E+00 0.4663992E+00 0.1196191E+01 0.8388838E+01 0.6758404E-02 0.2407560E+00 -0.3649122E+00 -0.1241562E+00
135 0.515543 -0.059965 2.401387 0.5380047E-01 0.2162384E+00 0.1204099E+00 0.2443377E+01 0.1335299E-01 0.5805440E-01 -0.6204920E-01 -0.3994800E-02
136 0.412354 -0.113448 -0.667545 0.1796069E+00 0.4696788E+00 0.1207803E+01 0.8388492E+01 0.5131361E-02 0.2424421E+00 -0.3674646E+00 -0.1250225E+00
138 1.490126 -3.075540 -0.000148 0.7526826E-02 0.3094008E-01 0.1647620E-02 0.6438405E+00 0.5028952E+00 0.5986699E-02 -0.4238379E-02 0.1748320E-02
139 1.706176 -0.960218 -1.582583 0.4372467E-01 0.1764061E+00 0.7684447E-01 0.2119877E+01 0.3191093E-01 0.4498264E-01 -0.4586376E-01 -0.8811235E-03
142 2.012379 -1.537124 2.712899 0.1284298E+00 0.4912872E+00 0.8366550E+00 0.4585507E+01 0.2784224E-01 0.1757479E+00 -0.2286740E+00 -0.5292611E-01
143 1.928786 -2.539839 -1.664610 0.2255575E+00 0.8563252E+00 0.2790993E+01 0.6725684E+01 0.1592378E-01 0.3826947E+00 -0.5513082E+00 -0.1686134E+00
144 1.942809 -2.552616 1.668642 0.2347224E+00 0.9006926E+00 0.3071681E+01 0.6833252E+01 0.1150484E-01 0.4065596E+00 -0.5879460E+00 -0.1813864E+00
146 2.006789 1.549254 -2.715878 0.1242040E+00 0.4815751E+00 0.7726848E+00 0.4424269E+01 0.3795528E-01 0.1690383E+00 -0.2176828E+00 -0.4864449E-01
147 2.001352 1.545160 2.708947 0.1257557E+00 0.4887888E+00 0.7948778E+00 0.4450114E+01 0.4010300E-01 0.1720967E+00 -0.2219962E+00 -0.4989951E-01
148 2.995018 -0.804537 -2.002246 0.6899376E-01 0.2778276E+00 0.2186433E+00 0.2878641E+01 0.5200651E-02 0.7962817E-01 -0.8979945E-01 -0.1017128E-01
151 3.007377 0.094068 0.036214 0.5063395E-02 0.2003422E-01 0.5597257E-03 0.5135433E+00 0.3334298E+01 0.3767721E-02 -0.2526888E-02 0.1240833E-02
152 2.786712 -1.694503 -0.869095 0.1281450E+00 0.5185196E+00 0.8643731E+00 0.4328636E+01 0.7683623E-02 0.1799400E+00 -0.2302502E+00 -0.5031013E-01
153 2.995497 -0.799371 1.998856 0.7892869E-01 0.3165740E+00 0.2930363E+00 0.3161278E+01 0.4278605E-02 0.9446144E-01 -0.1097794E+00 -0.1531794E-01
154 3.218910 2.368084 -2.242795 0.2254742E+00 0.8027714E+00 0.2653661E+01 0.7169950E+01 0.6779790E-02 0.3736215E+00 -0.5465502E+00 -0.1729287E+00
155 3.214574 2.366400 2.243159 0.2260508E+00 0.8021728E+00 0.2661745E+01 0.7205908E+01 0.5584447E-02 0.3745448E+00 -0.5485464E+00 -0.1740016E+00
156 3.298244 -2.270327 2.219652 0.2295906E+00 0.8457495E+00 0.2836739E+01 0.7013934E+01 0.1787188E-01 0.3881262E+00 -0.5648151E+00 -0.1766888E+00
157 3.273333 -2.283012 -2.212963 0.2188366E+00 0.8002207E+00 0.2539682E+01 0.6843369E+01 0.1742628E-01 0.3615453E+00 -0.5230355E+00 -0.1614901E+00
158 2.795531 -1.686608 0.865997 0.1405508E+00 0.5703552E+00 0.1073839E+01 0.4590464E+01 0.9199262E-02 0.2041507E+00 -0.2657125E+00 -0.6156185E-01
159 3.045146 0.887064 -2.027883 0.1771605E+00 0.6841712E+00 0.1671806E+01 0.5628509E+01 0.5981747E-01 0.2744812E+00 -0.3779196E+00 -0.1034384E+00
160 2.833340 1.746750 -0.892521 0.1278922E+00 0.5268055E+00 0.8705026E+00 0.4246551E+01 0.2005373E-01 0.1810137E+00 -0.2303260E+00 -0.4931232E-01
161 2.829800 1.748654 0.892442 0.1296554E+00 0.5356106E+00 0.8984435E+00 0.4273155E+01 0.2024547E-01 0.1846329E+00 -0.2353631E+00 -0.5073024E-01
163 -3.205167 2.222942 2.321727 0.2226134E+00 0.8089737E+00 0.2617337E+01 0.6965159E+01 0.8923810E-02 0.3696052E+00 -0.5369670E+00 -0.1673618E+00
164 -2.757636 -0.932943 -1.634512 0.7613653E-01 0.3194924E+00 0.2853556E+00 0.2949903E+01 0.5614564E-02 0.9251838E-01 -0.1051637E+00 -0.1264528E-01
165 -3.267844 -2.146422 -2.312002 0.2290122E+00 0.8543931E+00 0.2850279E+01 0.6913846E+01 0.2172385E-01 0.3885298E+00 -0.5634613E+00 -0.1749315E+00
166 -3.023285 -2.129053 0.796951 0.1325279E+00 0.4981066E+00 0.8739224E+00 0.4765809E+01 0.5493737E-01 0.1819295E+00 -0.2393323E+00 -0.5740282E-01
167 -1.985586 2.717750 1.512770 0.1089511E+00 0.4314881E+00 0.5868934E+00 0.3969144E+01 0.2750969E-01 0.1432746E+00 -0.1786772E+00 -0.3540259E-01
168 -3.006428 2.067113 -0.789053 0.1423330E+00 0.5560163E+00 0.1062248E+01 0.4808782E+01 0.4549875E-01 0.2040761E+00 -0.2691481E+00 -0.6507202E-01
169 -0.056414 0.002438 -4.477633 0.2368689E+00 0.8837275E+00 0.3062399E+01 0.7070901E+01 0.1509155E-02 0.4076525E+00 -0.5943731E+00 -0.1867206E+00
170 -0.063570 -0.014549 4.472258 0.2368799E+00 0.8818081E+00 0.3057641E+01 0.7086844E+01 0.1806002E-02 0.4073529E+00 -0.5942537E+00 -0.1869009E+00
171 0.561260 3.235475 -0.687831 0.1475447E+00 0.6142818E+00 0.1219684E+01 0.4621522E+01 0.1475567E-01 0.2206685E+00 -0.2877665E+00 -0.6709804E-01
172 0.083564 4.533769 -0.007987 0.2348492E+00 0.8602579E+00 0.2963301E+01 0.7160877E+01 0.1522137E-02 0.4000514E+00 -0.5850383E+00 -0.1849869E+00
173 2.008896 -1.540518 -2.712815 0.1173026E+00 0.4425643E+00 0.6705498E+00 0.4376730E+01 0.3306247E-01 0.1544684E+00 -0.1982957E+00 -0.4382732E-01
174 1.833946 2.363830 -1.572911 0.1192541E+00 0.5035985E+00 0.7647204E+00 0.3953523E+01 0.6013531E-02 0.1668909E+00 -0.2078822E+00 -0.4099131E-01
175 1.831416 2.371645 1.571754 0.1205256E+00 0.5086162E+00 0.7815800E+00 0.3984330E+01 0.6564635E-02 0.1692066E+00 -0.2112592E+00 -0.4205259E-01
176 3.032573 0.882322 2.020716 0.1720021E+00 0.6668111E+00 0.1572855E+01 0.5497516E+01 0.5804333E-01 0.2638770E+00 -0.3610513E+00 -0.9717426E-01
177 -3.286877 -2.157769 2.294429 0.2190862E+00 0.8078292E+00 0.2563370E+01 0.6791805E+01 0.1951986E-01 0.3632473E+00 -0.5245373E+00 -0.1612900E+00
178 -3.208187 2.199746 -2.297257 0.2335636E+00 0.8645141E+00 0.2948909E+01 0.7060730E+01 0.7574788E-02 0.3984232E+00 -0.5807179E+00 -0.1822947E+00
179 -3.004212 2.070596 0.811611 0.1237375E+00 0.4781202E+00 0.7637438E+00 0.4428379E+01 0.4569094E-01 0.1679074E+00 -0.2162848E+00 -0.4837739E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 2.310245 0.096912 -0.006876 0.4028461E-02 0.1642816E-01 0.1178057E-03 0.4278153E+00 -0.3070721E+00 0.3030869E-02 -0.1954698E-02 0.1076171E-02
59 -2.326995 -0.112847 0.031789 0.5170926E-02 0.2098532E-01 0.2156888E-03 0.5077439E+00 -0.7607305E+00 0.3941520E-02 -0.2636708E-02 0.1304812E-02
64 -1.167304 0.017211 1.566598 0.5319469E-02 0.2058041E-01 0.1554613E-03 0.5427581E+00 -0.3879880E+00 0.3895492E-02 -0.2645882E-02 0.1249610E-02
76 -1.140437 -0.002609 -1.587444 0.5643814E-02 0.2195599E-01 0.1731715E-03 0.5614976E+00 -0.3025007E+00 0.4173008E-02 -0.2857019E-02 0.1315989E-02
92 -1.898900 2.718159 0.012500 0.1232493E-01 0.5668411E-01 0.1367806E-02 0.7994523E+00 -0.7838550E+00 0.1133553E-01 -0.8500028E-02 0.2835499E-02
94 0.057161 1.568633 -1.611086 0.4655092E-02 0.1905560E-01 0.1554202E-03 0.4693221E+00 -0.3131099E+00 0.3548568E-02 -0.2333235E-02 0.1215333E-02
96 -0.251381 -2.480752 -1.557908 0.2808557E-02 0.1117514E-01 0.8099337E-04 0.3447457E+00 -0.1107961E+00 0.2023048E-02 -0.1252310E-02 0.7707375E-03
98 0.051767 1.565965 1.607345 0.4477563E-02 0.1829978E-01 0.1403809E-03 0.4580402E+00 -0.3083344E+00 0.3399214E-02 -0.2223484E-02 0.1175730E-02
100 1.143827 1.467443 0.005731 0.4128323E-02 0.1612090E-01 0.9673347E-04 0.4541299E+00 -0.2805109E-01 0.2991857E-02 -0.1953490E-02 0.1038367E-02
116 -0.270887 -2.514377 1.521032 0.2529411E-02 0.1010613E-01 0.6284259E-04 0.3201797E+00 -0.3517230E+00 0.1819179E-02 -0.1111826E-02 0.7073536E-03
121 1.950331 0.022562 2.683317 0.1173675E-01 0.5458186E-01 0.1307336E-02 0.7652644E+00 -0.7983096E+00 0.1083737E-01 -0.8029284E-02 0.2808090E-02
150 1.970534 0.018425 -2.698791 0.1151021E-01 0.5304128E-01 0.1273995E-02 0.7623208E+00 -0.8107815E+00 0.1052498E-01 -0.7789646E-02 0.2735337E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.340091 2.341730 31
2 110 1 24 1.930533 1.931053 28
3 107 1 26 1.918415 1.918868 28
4 128 1 33 1.951905 1.952489 28
5 117 1 39 1.945440 1.946057 29
6 170 1 41 1.748096 1.748105 22
7 134 2 13 1.716375 1.716406 22
8 105 2 14 1.695887 1.695940 24
9 136 2 15 1.714676 1.714707 22
10 113 2 16 1.721265 1.721280 23
11 132 3 15 2.332830 2.334477 29
12 104 3 23 1.931987 1.932419 28
13 112 3 25 1.932495 1.932986 26
14 133 3 34 1.937087 1.937696 28
15 127 3 40 1.944599 1.945182 27
16 169 3 43 1.748056 1.748065 22
17 125 4 16 2.420002 2.421857 31
18 126 4 22 1.922562 1.923016 27
19 171 4 27 1.921174 1.921631 24
20 102 4 35 1.920231 1.920749 27
21 101 4 38 1.933396 1.933931 27
22 172 4 44 1.751630 1.751638 22
23 79 5 13 2.396026 2.397871 31
24 158 5 18 1.940382 1.940858 26
25 144 5 28 1.751795 1.751820 24
26 153 5 29 2.183461 2.183975 28
27 142 5 39 1.987603 1.988177 25
28 156 5 45 1.760456 1.760482 25
29 124 6 15 2.539357 2.540842 32
30 160 6 20 1.953226 1.953853 28
31 174 6 27 1.981474 1.982207 25
32 159 6 31 1.835801 1.836303 25
33 146 6 40 1.975936 1.976663 28
34 154 6 46 1.740850 1.740869 24
35 88 7 16 2.380495 2.382030 30
36 65 7 19 1.828233 1.828550 23
37 87 7 25 1.957952 1.958289 26
38 168 7 32 1.945744 1.946264 25
39 74 7 38 2.006316 2.006889 27
40 178 7 47 1.753590 1.753603 22
41 82 8 14 2.350763 2.353210 31
42 60 8 17 2.246717 2.247227 27
43 84 8 26 1.994838 1.995448 26
44 166 8 30 1.951644 1.952433 24
45 69 8 37 1.746651 1.746687 24
46 177 8 48 1.751766 1.751804 22
47 54 9 14 2.307191 2.309468 30
48 164 9 19 2.186093 2.186443 25
49 81 9 23 1.966251 1.966657 27
50 71 9 30 1.969247 1.969868 27
51 70 9 36 1.758323 1.758337 23
52 165 9 49 1.761356 1.761376 22
53 90 10 16 2.421631 2.423019 30
54 63 10 17 1.808960 1.809369 24
55 85 10 24 1.959633 1.960109 28
56 179 10 32 1.978593 1.979313 24
57 167 10 35 2.030798 2.031582 24
58 163 10 50 1.745483 1.745511 25
59 129 11 13 2.554702 2.556156 33
60 161 11 20 1.947585 1.948213 25
61 175 11 22 1.976908 1.977629 25
62 176 11 29 1.846804 1.847356 22
63 147 11 33 1.970806 1.971545 28
64 155 11 51 1.739939 1.739960 24
65 139 12 15 2.404924 2.406677 29
66 152 12 18 1.953396 1.953984 27
67 143 12 21 1.740452 1.740511 24
68 148 12 31 2.218645 2.219378 29
69 173 12 34 2.002374 2.003196 24
70 157 12 42 1.752318 1.752357 24
71 61 17 19 3.156178 3.185322 35
72 151 18 20 3.297913 3.301062 35
73 138 21 28 3.012508 3.022016 33
74 83 21 36 3.337835 3.340874 35
75 118 22 24 3.223433 3.226669 35
76 108 25 27 3.218776 3.222621 35
77 95 28 37 3.379101 3.381647 37

Timing

Factor
Cpu 203395.82
System 374.20
Elapsed 204841.55


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