GENERAL INFO

Title: /AsTaW As01Ta07W04O39-1H-iso-15984060
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114710
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta7W4
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: -13
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 0.04
Elapsed 1.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 2.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.70

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -343.8774 eV
Kinetic Energy 412.5124 eV
Coulomb (Steric+OrbInt) Energy 102.5941 eV
XC Energy -448.5887 eV
Solvation -199.9281 eV
Total Bonding Energy -477.2877 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059499
Orthogonalized Fragments: 0.00038857660105
SCF: 0.00029296332678

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
-5.45087274 4.60124377 17.08033132 18.51002906

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.81286479 -7.83424462 2.52459753 25.21976604 41.55490205 5.59309875

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.615864 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.545 41.838 240.520 331.903
Internal Energy (kcal.mol-1): 0.889 0.889 121.478 123.256
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.741 225.702
G (kJ.mol-1 // kcal.mol-1) -45947.1 // -10981.6

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.111377 -2.593464 2.605728
Ta 0.147764 2.510526 -2.629449
Ta 2.435337 -2.746633 -0.027554
Ta 2.608756 2.580070 -0.190188
Ta -2.607721 -2.586571 -0.120262
Ta -2.606916 -0.244698 -2.761978
Ta 2.619588 -0.035429 -2.736671
As -0.051344 -0.064397 -0.079560
W -0.084890 2.561274 2.568326
W -2.558507 2.533831 0.075557
W -2.578919 0.109971 2.599460
W 2.602110 -0.146018 2.554998
O 0.944449 -1.048246 0.934703
O -1.099935 -1.014094 -1.014040
O 0.968263 0.919686 -1.049033
O -0.975779 0.976382 0.977915
O -3.087735 -1.093726 1.230244
O 2.970903 -1.267314 -1.213722
O -3.105201 1.198436 -1.014040
O 2.976212 1.175757 1.252439
O 1.575007 -1.196414 -3.672576
O 1.091763 1.156345 3.054997
O -1.218674 1.169523 -3.034463
O -1.223209 -1.090707 3.116736
O -1.200321 3.072160 -1.083526
O -1.243433 -3.044100 1.290186
O 1.103545 3.075859 1.237827
O 1.214478 -3.565522 -1.123830
O 3.473276 -1.474477 1.636732
O -3.513668 -1.629114 -1.583858
O 3.558165 1.585529 -1.475227
O -3.438392 1.565691 1.622430
O 1.513013 -1.410449 3.522744
O 1.608196 1.596805 -3.523335
O -1.542726 1.533727 3.481216
O -2.039886 -1.396319 -4.060299
O -1.542952 -3.798664 -1.312864
O -1.536515 3.429210 1.609935
O 1.559859 -3.503647 1.677794
O 1.487047 3.532183 -1.493638
O -0.226454 -3.765040 3.964484
O 4.178245 -0.100712 -3.728339
O -0.252839 3.815072 -3.846520
O 0.214861 3.762660 3.846571
O 3.902519 -3.853444 -0.140896
O 3.816470 3.873691 0.276639
O -3.792729 3.805570 -0.147703
O -3.952136 -3.748336 0.289059
O -4.087115 0.479054 -3.590698
O -3.819008 -0.172334 3.841006
O 3.772233 0.278916 3.826797
H -0.557931 -3.587360 -1.245954

Total CPs

Type CP Number
3,-3 52
3,+1 32
3,-1 73
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.111377 -2.593464 2.605728 0.3882647E+07
2 0.147764 2.510526 -2.629449 0.3882647E+07
3 2.435337 -2.746633 -0.027554 0.3882647E+07
4 2.608756 2.580070 -0.190188 0.3882647E+07
5 -2.607721 -2.586571 -0.120262 0.3882647E+07
6 -2.606916 -0.244698 -2.761978 0.3882647E+07
7 2.619588 -0.035429 -2.736671 0.3882647E+07
8 -0.051344 -0.064397 -0.079560 0.4276095E+05
9 -0.084890 2.561274 2.568326 0.4361415E+07
10 -2.558507 2.533831 0.075557 0.4361415E+07
11 -2.578919 0.109971 2.599460 0.4361415E+07
12 2.602110 -0.146018 2.554998 0.4361415E+07
13 0.944449 -1.048246 0.934703 0.3190121E+03
14 -1.099935 -1.014094 -1.014040 0.3190613E+03
15 0.968263 0.919686 -1.049033 0.3190185E+03
16 -0.975779 0.976382 0.977915 0.3190173E+03
17 -3.087735 -1.093726 1.230244 0.3188658E+03
18 2.970903 -1.267314 -1.213722 0.3187634E+03
19 -3.105201 1.198436 -1.014040 0.3190611E+03
20 2.976212 1.175757 1.252439 0.3188432E+03
21 1.575007 -1.196414 -3.672576 0.3190605E+03
22 1.091763 1.156345 3.054997 0.3188880E+03
23 -1.218674 1.169523 -3.034463 0.3187840E+03
24 -1.223209 -1.090707 3.116736 0.3188792E+03
25 -1.200321 3.072160 -1.083526 0.3188955E+03
26 -1.243433 -3.044100 1.290186 0.3188172E+03
27 1.103545 3.075859 1.237827 0.3189198E+03
28 1.214478 -3.565522 -1.123830 0.3190221E+03
29 3.473276 -1.474477 1.636732 0.3190239E+03
30 -3.513668 -1.629114 -1.583858 0.3188157E+03
31 3.558165 1.585529 -1.475227 0.3189244E+03
32 -3.438392 1.565691 1.622430 0.3188989E+03
33 1.513013 -1.410449 3.522744 0.3188734E+03
34 1.608196 1.596805 -3.523335 0.3188221E+03
35 -1.542726 1.533727 3.481216 0.3188956E+03
36 -2.039886 -1.396319 -4.060299 0.3190115E+03
37 -1.542952 -3.798664 -1.312864 0.3186129E+03
38 -1.536515 3.429210 1.609935 0.3189073E+03
39 1.559859 -3.503647 1.677794 0.3188318E+03
40 1.487047 3.532183 -1.493638 0.3188273E+03
41 -0.226454 -3.765040 3.964484 0.3190201E+03
42 4.178245 -0.100712 -3.728339 0.3189633E+03
43 -0.252839 3.815072 -3.846520 0.3190124E+03
44 0.214861 3.762660 3.846571 0.3191283E+03
45 3.902519 -3.853444 -0.140896 0.3189779E+03
46 3.816470 3.873691 0.276639 0.3190066E+03
47 -3.792729 3.805570 -0.147703 0.3191089E+03
48 -3.952136 -3.748336 0.289059 0.3190253E+03
49 -4.087115 0.479054 -3.590698 0.3189713E+03
50 -3.819008 -0.172334 3.841006 0.3191354E+03
51 3.772233 0.278916 3.826797 0.3191240E+03
52 -0.557931 -3.587360 -1.245954 0.4275289E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.751229 0.503458 -0.537941 0.8490458E-02 0.3253469E-01 0.9028257E-03 0.7484308E+00 -0.1528074E+01 0.6437031E-02 -0.4740388E-02 0.1696643E-02
54 -0.641525 -1.705586 0.546310 0.8113646E-02 0.2969120E-01 0.7219379E-03 0.7603476E+00 -0.1476859E+01 0.5889185E-02 -0.4355570E-02 0.1533615E-02
55 0.280599 -2.091327 -0.770876 0.4344782E-02 0.1548116E-01 0.2646148E-03 0.5149398E+00 -0.2358200E+01 0.2912354E-02 -0.1954418E-02 0.9579353E-03
61 -3.065977 -0.310613 -0.291883 0.5308947E-02 0.2050030E-01 0.3337391E-03 0.5430839E+00 -0.1391565E+01 0.3880608E-02 -0.2636140E-02 0.1244467E-02
64 -0.546810 -0.570854 1.701429 0.7477136E-02 0.2864611E-01 0.6311887E-03 0.6877645E+00 -0.1404337E+01 0.5595258E-02 -0.4028990E-02 0.1566268E-02
65 -0.532592 1.669015 -0.586630 0.8009157E-02 0.3038472E-01 0.7382407E-03 0.7271142E+00 -0.1446690E+01 0.5984668E-02 -0.4373156E-02 0.1611511E-02
66 1.649152 0.528673 0.520309 0.7259716E-02 0.2782170E-01 0.6228849E-03 0.6741588E+00 -0.1455034E+01 0.5418460E-02 -0.3881495E-02 0.1536965E-02
68 -1.831950 -1.741061 1.848843 0.1161530E-01 0.5496837E-01 0.2021188E-02 0.7468227E+00 -0.1263809E+01 0.1087188E-01 -0.8001667E-02 0.2870213E-02
72 -1.733265 -0.529664 0.556391 0.8367240E-02 0.3178628E-01 0.8206975E-03 0.7476135E+00 -0.1466564E+01 0.6287874E-02 -0.4629178E-02 0.1658696E-02
79 0.035248 -3.251742 0.146157 0.4615295E-02 0.1684503E-01 0.3130024E-03 0.5233679E+00 -0.2367474E+01 0.3174845E-02 -0.2138432E-02 0.1036413E-02
81 -2.191035 1.259322 1.254583 0.2638739E-01 0.1042948E+00 0.1556023E-01 0.1545294E+01 -0.5804633E+01 0.2409773E-01 -0.2212175E-01 0.1975979E-02
82 -2.072747 2.078485 2.121786 0.1257147E-01 0.5958744E-01 0.2102872E-02 0.7860230E+00 -0.1158535E+01 0.1188279E-01 -0.8868712E-02 0.3014075E-02
83 -1.826790 1.755206 -1.735825 0.1049442E-01 0.4826340E-01 0.1628037E-02 0.7182231E+00 -0.1312368E+01 0.9488228E-02 -0.6910607E-02 0.2577621E-02
87 -2.264541 -1.072219 -1.535686 0.2664615E-01 0.1025051E+00 0.1293317E-01 0.1598055E+01 -0.2515177E+01 0.2390955E-01 -0.2219283E-01 0.1716724E-02
98 -0.618674 0.503798 -1.698909 0.8601463E-02 0.3235093E-01 0.8972520E-03 0.7691546E+00 -0.1535995E+01 0.6428608E-02 -0.4769483E-02 0.1659125E-02
99 -1.298054 2.185622 1.200314 0.2687843E-01 0.1067053E+00 0.1612661E-01 0.1557520E+01 -0.5259544E+01 0.2470904E-01 -0.2274175E-01 0.1967290E-02
100 0.179997 3.067912 -0.152040 0.5337085E-02 0.2080509E-01 0.4419586E-03 0.5398633E+00 -0.1948071E+01 0.3935511E-02 -0.2669749E-02 0.1265761E-02
102 0.151406 -0.184998 3.082511 0.5772581E-02 0.2316286E-01 0.5562719E-03 0.5526342E+00 -0.2011793E+01 0.4393834E-02 -0.2996954E-02 0.1396880E-02
103 1.324454 2.182721 -1.157657 0.2336663E-01 0.8409793E-01 0.1003415E-01 0.1564905E+01 -0.5102562E+01 0.1949987E-01 -0.1797527E-01 0.1524609E-02
108 -1.230867 1.241595 2.205723 0.2571062E-01 0.1013065E+00 0.1455015E-01 0.1523456E+01 -0.5355011E+01 0.2331509E-01 -0.2130354E-01 0.2011541E-02
109 0.533489 0.455021 1.681012 0.7498357E-02 0.2936917E-01 0.6585934E-03 0.6740081E+00 -0.1397870E+01 0.5719655E-02 -0.4097018E-02 0.1622636E-02
111 0.573328 1.696887 0.469996 0.6990023E-02 0.2664707E-01 0.5545318E-03 0.6608376E+00 -0.1421450E+01 0.5174903E-02 -0.3688038E-02 0.1486865E-02
124 1.620664 -0.613340 -0.612103 0.8291818E-02 0.3175505E-01 0.8296657E-03 0.7371399E+00 -0.1481710E+01 0.6267838E-02 -0.4596914E-02 0.1670924E-02
128 1.528489 0.922390 -2.259090 0.2248407E-01 0.8203133E-01 0.7583590E-02 0.1504613E+01 -0.2104892E+01 0.1881461E-01 -0.1712139E-01 0.1693219E-02
129 1.105754 -1.336749 2.204547 0.2365861E-01 0.8840856E-01 0.1072944E-01 0.1519734E+01 -0.4080090E+01 0.2033299E-01 -0.1856384E-01 0.1769151E-02
130 1.727673 1.801975 1.811279 0.1200944E-01 0.5817399E-01 0.2293641E-02 0.7460286E+00 -0.1279779E+01 0.1150398E-01 -0.8464454E-02 0.3039522E-02
131 1.396210 -2.273015 1.047991 0.2443474E-01 0.8894534E-01 0.1021518E-01 0.1594053E+01 -0.2915602E+01 0.2073187E-01 -0.1922741E-01 0.1504461E-02
132 2.064984 -2.057858 2.097635 0.1108240E-01 0.4715544E-01 0.1363271E-02 0.8050164E+00 -0.1174811E+01 0.9440944E-02 -0.7093028E-02 0.2347916E-02
134 2.102450 2.052316 -2.062648 0.1086377E-01 0.4219328E-01 0.1079713E-02 0.8703040E+00 -0.1166211E+01 0.8562254E-02 -0.6576188E-02 0.1986066E-02
143 2.245335 0.940295 -1.559704 0.1931551E-01 0.6791959E-01 0.4815817E-02 0.1410788E+01 -0.1889360E+01 0.1531244E-01 -0.1364498E-01 0.1667461E-02
147 2.932491 0.033933 -0.054473 0.4045905E-02 0.1543772E-01 0.2785125E-03 0.4585527E+00 -0.4287516E+01 0.2867913E-02 -0.1876394E-02 0.9915182E-03
157 2.214004 -1.571585 0.972482 0.2019867E-01 0.7340460E-01 0.5414003E-02 0.1406353E+01 -0.1794071E+01 0.1653547E-01 -0.1471978E-01 0.1815684E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.810287 -1.758734 -0.546114 0.5016120E-01 0.2112063E+00 0.1159267E+00 0.2225971E+01 0.2704587E-01 0.5479018E-01 -0.5677878E-01 -0.1988601E-02
57 -3.328476 -3.209245 0.097676 0.1944089E+00 0.7483093E+00 0.2065240E+01 0.6007938E+01 0.6088619E-02 0.3120431E+00 -0.4370088E+00 -0.1249657E+00
58 -3.400006 0.143028 -3.204517 0.1846560E+00 0.6954871E+00 0.1820830E+01 0.5932848E+01 0.1940059E-01 0.2878403E+00 -0.4018089E+00 -0.1139685E+00
59 -1.870624 0.503696 -2.897617 0.1194118E+00 0.5055939E+00 0.8025801E+00 0.3946601E+01 0.1292125E-01 0.1674064E+00 -0.2084143E+00 -0.4100791E-01
60 -3.075929 -0.973610 -2.131969 0.1135598E+00 0.4545779E+00 0.6800579E+00 0.4036879E+01 0.1000246E-01 0.1522245E+00 -0.1908045E+00 -0.3858000E-01
62 -1.814574 -0.613429 -1.854919 0.4059136E-01 0.1716533E+00 0.7204362E-01 0.1924644E+01 0.3967317E-01 0.4237436E-01 -0.4183540E-01 0.5389641E-03
67 -2.836446 -0.532804 1.864573 0.1598906E+00 0.6542304E+00 0.1417170E+01 0.4961206E+01 0.1474578E-01 0.2442789E+00 -0.3250002E+00 -0.8072130E-01
69 -3.246821 -0.041110 3.268165 0.2193842E+00 0.8093349E+00 0.2576001E+01 0.6794549E+01 0.1645791E-02 0.3640169E+00 -0.5257000E+00 -0.1616831E+00
70 -2.858375 0.510636 -1.844436 0.5337652E-01 0.2305002E+00 0.1392365E+00 0.2262171E+01 0.9321371E-02 0.6014300E-01 -0.6266094E-01 -0.2517939E-02
71 -3.019762 0.884244 2.070198 0.1402932E+00 0.5535873E+00 0.1030231E+01 0.4715068E+01 0.4758591E-01 0.2010229E+00 -0.2636491E+00 -0.6262612E-01
73 -3.076959 -2.071585 -0.898765 0.1328069E+00 0.5393318E+00 0.9615534E+00 0.4416974E+01 0.4490586E-01 0.1891476E+00 -0.2434622E+00 -0.5431461E-01
74 -2.851065 -1.798035 0.593841 0.9984971E-01 0.4279149E+00 0.5529536E+00 0.3460725E+01 0.2870717E-02 0.1330231E+00 -0.1590676E+00 -0.2604442E-01
75 -3.222951 3.218113 -0.043385 0.2144051E+00 0.7971242E+00 0.2463358E+01 0.6639659E+01 0.3479483E-02 0.3533804E+00 -0.5074797E+00 -0.1540993E+00
76 -1.735067 1.723990 0.518299 0.4721110E-01 0.1833218E+00 0.8528242E-01 0.2318138E+01 0.1836974E-01 0.4826051E-01 -0.5069058E-01 -0.2430066E-02
77 -2.029420 -3.216448 -0.744066 0.1235059E+00 0.4738056E+00 0.7967590E+00 0.4454775E+01 0.9170118E-01 0.1669133E+00 -0.2153752E+00 -0.4846191E-01
78 -0.223845 -1.270774 -3.860551 0.2864328E-02 0.8672575E-02 0.1375426E-03 0.4590250E+00 0.1504752E+00 0.1611301E-02 -0.1054459E-02 0.5568425E-03
84 -2.842153 1.810654 -0.508840 0.2002916E+00 0.7972580E+00 0.2251971E+01 0.5926327E+01 0.1574306E-01 0.3297435E+00 -0.4601725E+00 -0.1304290E+00
86 -3.007283 2.015479 0.895684 0.1169623E+00 0.4557699E+00 0.6847330E+00 0.4229389E+01 0.2669819E-01 0.1562795E+00 -0.1986165E+00 -0.4233702E-01
89 -1.828086 2.809261 -0.544818 0.1718897E+00 0.6965967E+00 0.1648192E+01 0.5256720E+01 0.1933707E-01 0.2686750E+00 -0.3632009E+00 -0.9452585E-01
90 -2.010766 2.991267 0.887170 0.1102751E+00 0.4363408E+00 0.6055271E+00 0.4004818E+01 0.2597925E-01 0.1455345E+00 -0.1819839E+00 -0.3644933E-01
91 0.540091 1.678493 -1.798677 0.4649296E-01 0.1974304E+00 0.9761190E-01 0.2098189E+01 0.1545764E-01 0.5016532E-01 -0.5097304E-01 -0.8077262E-03
92 -1.850078 -0.531413 2.862036 0.1636946E+00 0.6724849E+00 0.1499321E+01 0.5019433E+01 0.1389601E-01 0.2527263E+00 -0.3373315E+00 -0.8460513E-01
94 -1.748064 0.532974 1.755798 0.4266491E-01 0.1647936E+00 0.6612211E-01 0.2178333E+01 0.1272791E-01 0.4242290E-01 -0.4364740E-01 -0.1224506E-02
95 -2.019816 0.866345 3.051674 0.1347521E+00 0.5251531E+00 0.9332502E+00 0.4647504E+01 0.3515539E-01 0.1892193E+00 -0.2471504E+00 -0.5793105E-01
96 -1.882949 -2.819751 0.627016 0.1157933E+00 0.4936699E+00 0.7552464E+00 0.3839860E+01 0.2574191E-01 0.1612626E+00 -0.1991077E+00 -0.3784513E-01
104 -0.778950 -3.633408 -1.260143 0.3055907E+00 -0.1512049E+01 0.5054672E+01 -0.6318501E+01 0.2120598E-02 0.1460703E+00 -0.6701529E+00 -0.5240826E+00
105 0.510304 -1.783871 1.732978 0.4275045E-01 0.1800561E+00 0.7934615E-01 0.2000352E+01 0.1827465E-01 0.4501667E-01 -0.4501931E-01 -0.2642863E-05
106 -0.579605 1.796006 -2.835000 0.1336348E+00 0.5700328E+00 0.1021832E+01 0.4222595E+01 0.5955382E-02 0.1952979E+00 -0.2480876E+00 -0.5278968E-01
107 -0.520912 1.735967 1.740869 0.4468774E-01 0.1748361E+00 0.7540495E-01 0.2218006E+01 0.1961663E-01 0.4529716E-01 -0.4688529E-01 -0.1588137E-02
110 -0.593125 -1.798342 2.867139 0.9876231E-01 0.4276677E+00 0.5450063E+00 0.3400104E+01 0.1167165E-01 0.1318660E+00 -0.1568152E+00 -0.2494913E-01
112 -0.857638 2.007836 3.036070 0.1233276E+00 0.4875564E+00 0.7765866E+00 0.4318725E+01 0.3582050E-01 0.1689937E+00 -0.2160982E+00 -0.4710456E-01
113 -0.563784 2.796404 -1.816253 0.8643488E-01 0.3714638E+00 0.4029269E+00 0.3134573E+01 0.1129787E-01 0.1104265E+00 -0.1279870E+00 -0.1756053E-01
114 -0.858531 3.006964 2.049931 0.1439119E+00 0.5587240E+00 0.1074979E+01 0.4874280E+01 0.3986107E-01 0.2065947E+00 -0.2735084E+00 -0.6691372E-01
115 -0.561151 -0.521778 -0.529846 0.1871325E+00 0.4945349E+00 0.1311611E+01 0.8530966E+01 0.2518875E-01 0.2582083E+00 -0.3927829E+00 -0.1345746E+00
116 -0.495068 0.436434 0.428927 0.1668358E+00 0.4044234E+00 0.9535867E+00 0.8615076E+01 0.3858757E-02 0.2125763E+00 -0.3240468E+00 -0.1114705E+00
118 0.038093 -3.593683 -1.203358 0.3779886E-01 0.1069417E+00 0.5612779E-01 0.2743240E+01 0.8170539E-02 0.3004724E-01 -0.3335905E-01 -0.3311809E-02
120 0.427209 -0.537764 0.409483 0.1741754E+00 0.4362582E+00 0.1079839E+01 0.8580528E+01 0.3344401E-02 0.2286816E+00 -0.3482987E+00 -0.1196171E+00
121 0.544880 1.807723 2.811797 0.1580905E+00 0.6508042E+00 0.1393752E+01 0.4894096E+01 0.2111985E-01 0.2411798E+00 -0.3196585E+00 -0.7847874E-01
122 0.881314 -3.067835 2.104969 0.1409853E+00 0.5666978E+00 0.1083808E+01 0.4643922E+01 0.3622238E-01 0.2041038E+00 -0.2665332E+00 -0.6242937E-01
123 0.851157 -1.962179 3.079252 0.1074440E+00 0.4437533E+00 0.6192493E+00 0.3770871E+01 0.1524196E-01 0.1436812E+00 -0.1764242E+00 -0.3274292E-01
125 0.925475 2.018338 -3.094779 0.1426885E+00 0.5707077E+00 0.1106458E+01 0.4704512E+01 0.4315726E-01 0.2069888E+00 -0.2713007E+00 -0.6431191E-01
126 0.551300 2.823808 1.851709 0.1757436E+00 0.7137677E+00 0.1734432E+01 0.5323396E+01 0.1779975E-01 0.2772808E+00 -0.3761196E+00 -0.9883886E-01
127 0.855607 3.040460 -2.021584 0.1135729E+00 0.4610324E+00 0.6825958E+00 0.3981131E+01 0.8033180E-02 0.1533150E+00 -0.1913719E+00 -0.3805690E-01
133 1.651407 -1.866090 0.434871 0.3937704E-01 0.1635636E+00 0.6513983E-01 0.1920134E+01 0.3289261E-01 0.4034660E-01 -0.3980230E-01 0.5442979E-03
135 1.750804 1.715912 -0.603114 0.3659088E-01 0.1525897E+00 0.5439112E-01 0.1821278E+01 0.2714173E-01 0.3701112E-01 -0.3587482E-01 0.1136298E-02
137 2.010635 -0.817333 3.057143 0.1488780E+00 0.5803666E+00 0.1162925E+01 0.4965484E+01 0.2409864E-01 0.2168028E+00 -0.2885140E+00 -0.7171117E-01
138 1.740063 -0.587130 1.714991 0.3791505E-01 0.1452603E+00 0.4933167E-01 0.2029951E+01 0.2224087E-01 0.3649636E-01 -0.3667764E-01 -0.1812773E-03
139 1.756352 0.423691 -1.868005 0.3128798E-01 0.1294912E+00 0.3762520E-01 0.1653238E+01 0.4543349E-01 0.3050186E-01 -0.2863092E-01 0.1870946E-02
140 2.006085 3.075756 -0.881307 0.1341746E+00 0.5367528E+00 0.9704472E+00 0.4514635E+01 0.1991707E-01 0.1904272E+00 -0.2466663E+00 -0.5623905E-01
141 1.801364 0.542133 2.804129 0.1056957E+00 0.4327747E+00 0.5742812E+00 0.3762245E+01 0.1147803E-01 0.1399710E+00 -0.1717483E+00 -0.3177730E-01
142 2.083073 0.825522 -3.139023 0.1011976E+00 0.4096676E+00 0.5310077E+00 0.3696564E+01 0.1283848E-01 0.1313764E+00 -0.1603358E+00 -0.2895947E-01
144 1.969656 -3.133927 0.873642 0.1051954E+00 0.4268724E+00 0.5805072E+00 0.3784221E+01 0.4976379E-02 0.1384529E+00 -0.1701876E+00 -0.3173477E-01
145 2.710426 -1.960550 -0.659457 0.1292137E+00 0.5448735E+00 0.9398354E+00 0.4176684E+01 0.8588786E-02 0.1856358E+00 -0.2350531E+00 -0.4941739E-01
146 2.970090 -2.077880 0.837936 0.5272419E-01 0.2178992E+00 0.1267966E+00 0.2344449E+01 0.9027987E-02 0.5760209E-01 -0.6072939E-01 -0.3127298E-02
148 2.792498 1.837629 0.573672 0.1051998E+00 0.4584981E+00 0.6314430E+00 0.3523441E+01 0.9852090E-02 0.1437285E+00 -0.1728324E+00 -0.2910395E-01
149 1.816159 2.833480 0.564085 0.8498188E-01 0.3714148E+00 0.3953175E+00 0.3047646E+01 0.1289505E-01 0.1090667E+00 -0.1252796E+00 -0.1621297E-01
150 3.101239 0.813146 -2.068620 0.6513888E-01 0.2696922E+00 0.2024629E+00 0.2694502E+01 0.5774373E-02 0.7522730E-01 -0.8303155E-01 -0.7804246E-02
151 2.797495 -0.688310 -1.928641 0.1227378E+00 0.5144096E+00 0.8401781E+00 0.4060701E+01 0.1313987E-01 0.1727709E+00 -0.2169394E+00 -0.4416852E-01
152 2.786797 0.560793 1.856954 0.1589360E+00 0.6586735E+00 0.1421684E+01 0.4878805E+01 0.1586814E-01 0.2436764E+00 -0.3226844E+00 -0.7900801E-01
153 3.232388 0.082062 3.240133 0.2182084E+00 0.7995484E+00 0.2533770E+01 0.6816386E+01 0.9890051E-03 0.3603427E+00 -0.5207982E+00 -0.1604556E+00
154 3.221167 -3.339244 -0.087205 0.1859595E+00 0.7024619E+00 0.1849351E+01 0.5943206E+01 0.1033992E-01 0.2910302E+00 -0.4064448E+00 -0.1154147E+00
155 3.108075 2.042772 -0.876539 0.1674918E+00 0.6537570E+00 0.1528425E+01 0.5364380E+01 0.3096377E-01 0.2550845E+00 -0.3467298E+00 -0.9164529E-01
156 3.255915 3.273048 0.058816 0.1911014E+00 0.7250471E+00 0.1964293E+01 0.6025876E+01 0.5024330E-02 0.3028847E+00 -0.4245076E+00 -0.1216229E+00
158 3.454212 -0.069625 -3.267216 0.1827825E+00 0.6821069E+00 0.1767197E+01 0.5947281E+01 0.2296748E-01 0.2827129E+00 -0.3948990E+00 -0.1121861E+00
159 -2.303390 -0.862237 -3.458381 0.1929234E+00 0.7459671E+00 0.2040691E+01 0.5950246E+01 0.6337205E-02 0.3092732E+00 -0.4320545E+00 -0.1227814E+00
161 -0.610007 -2.822707 1.903358 0.1397979E+00 0.5860682E+00 0.1113855E+01 0.4427579E+01 0.7351441E-02 0.2057973E+00 -0.2650776E+00 -0.5928029E-01
162 -0.065786 3.209379 -3.281399 0.1918324E+00 0.7358949E+00 0.1998184E+01 0.5974946E+01 0.3405689E-02 0.3058546E+00 -0.4277356E+00 -0.1218809E+00
163 0.075548 3.208127 3.256625 0.2180516E+00 0.8069110E+00 0.2548416E+01 0.6746106E+01 0.1506088E-02 0.3612980E+00 -0.5208682E+00 -0.1595702E+00
164 0.438668 0.411441 -0.546502 0.1786048E+00 0.4572189E+00 0.1162040E+01 0.8537107E+01 0.2117991E-02 0.2388417E+00 -0.3633788E+00 -0.1245370E+00
165 1.778124 -3.185374 -0.612495 0.1888518E+00 0.7297809E+00 0.1947338E+01 0.5869788E+01 0.1246226E-01 0.3001160E+00 -0.4177867E+00 -0.1176707E+00
166 2.060008 -0.657598 -3.241029 0.1958884E+00 0.7638423E+00 0.2121583E+01 0.5960608E+01 0.1474357E-02 0.3170139E+00 -0.4430672E+00 -0.1260533E+00
167 3.058836 -0.859773 2.055578 0.1896926E+00 0.7242103E+00 0.1934729E+01 0.5958895E+01 0.4002922E-01 0.3005139E+00 -0.4199753E+00 -0.1194614E+00
168 -0.068754 -3.221302 3.333604 0.1933332E+00 0.7384815E+00 0.2022628E+01 0.6031855E+01 0.3204017E-02 0.3086808E+00 -0.4327413E+00 -0.1240604E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.147812 -1.111606 1.176534 0.4773615E-02 0.1794632E-01 0.1177032E-03 0.5196571E+00 -0.1995231E+00 0.3379633E-02 -0.2272687E-02 0.1106946E-02
80 -1.905012 1.906551 1.943831 0.1225401E-01 0.5713078E-01 0.1299081E-02 0.7856096E+00 -0.6830232E+00 0.1139190E-01 -0.8501105E-02 0.2890794E-02
85 -1.190281 1.115062 -1.142316 0.4849117E-02 0.1831902E-01 0.1226885E-03 0.5225749E+00 -0.3742215E+00 0.3452048E-02 -0.2324340E-02 0.1127708E-02
88 0.016094 -0.064942 2.282462 0.4337372E-02 0.1764513E-01 0.1253591E-03 0.4505049E+00 -0.3672965E+00 0.3272072E-02 -0.2132862E-02 0.1139210E-02
93 -2.355156 -0.019715 0.016156 0.4692426E-02 0.1909200E-01 0.1602983E-03 0.4747054E+00 -0.5328322E+00 0.3559628E-02 -0.2346256E-02 0.1213372E-02
97 -0.064311 -2.462219 -0.175814 0.3306169E-02 0.1247930E-01 0.6102479E-04 0.4051644E+00 -0.1869563E+00 0.2290558E-02 -0.1461290E-02 0.8292683E-03
101 0.074789 2.301419 -0.041897 0.4172991E-02 0.1680086E-01 0.1170292E-03 0.4436367E+00 -0.4031751E+00 0.3110704E-02 -0.2021194E-02 0.1089510E-02
117 1.079021 1.108804 1.073542 0.4335048E-02 0.1676630E-01 0.1061034E-03 0.4736952E+00 -0.3144391E+00 0.3125305E-02 -0.2059035E-02 0.1066270E-02
119 2.395118 -0.009138 -0.014610 0.3683181E-02 0.1481331E-01 0.1137550E-03 0.4086323E+00 -0.2191384E+00 0.2721102E-02 -0.1738876E-02 0.9822261E-03
136 1.993663 1.921173 -1.958779 0.1078518E-01 0.4176952E-01 0.7827223E-03 0.8685592E+00 -0.7300670E+00 0.8473224E-02 -0.6504068E-02 0.1969156E-02
160 1.941099 -1.945006 1.949992 0.1096616E-01 0.4623321E-01 0.9553315E-03 0.8067704E+00 -0.6962057E+00 0.9259685E-02 -0.6961067E-02 0.2298618E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 105 1 13 2.423640 2.425744 31
2 110 1 24 2.073771 2.073944 26
3 161 1 26 1.941452 1.941630 23
4 123 1 33 2.050616 2.050859 25
5 122 1 39 1.946174 1.946414 24
6 168 1 41 1.825634 1.825638 23
7 120 2 13 1.728668 1.728679 22
8 115 2 14 1.695500 1.695524 22
9 164 2 15 1.716944 1.716956 21
10 116 2 16 1.748156 1.748159 21
11 91 3 15 2.387824 2.390099 30
12 106 3 23 1.956906 1.957103 30
13 113 3 25 2.126651 2.126905 27
14 125 3 34 1.940820 1.941053 25
15 127 3 40 2.031632 2.031863 26
16 162 3 43 1.828547 1.828551 23
17 107 4 16 2.415569 2.417204 32
18 121 4 22 1.896098 1.896586 26
19 126 4 27 1.856718 1.856989 24
20 112 4 35 2.003623 2.004078 25
21 114 4 38 1.943975 1.944450 25
22 163 4 44 1.779632 1.779638 23
23 133 5 13 2.456258 2.458395 29
24 145 5 18 1.970333 1.970522 25
25 165 5 28 1.833820 1.833851 23
26 146 5 29 2.337851 2.338133 28
27 144 5 39 2.061006 2.061250 26
28 154 5 45 1.841331 1.841339 22
29 135 6 15 2.487108 2.489172 29
30 148 6 20 2.046531 2.046747 27
31 149 6 27 2.133235 2.133524 26
32 155 6 31 1.881970 1.882104 22
33 140 6 40 1.965638 1.965876 25
34 156 6 46 1.830289 1.830298 22
35 76 7 16 2.396858 2.398363 27
36 84 7 19 1.808142 1.808411 28
37 89 7 25 1.864924 1.865205 25
38 86 7 32 2.025909 2.026317 29
39 90 7 38 2.049509 2.049921 27
40 75 7 47 1.786189 1.786208 23
41 56 8 14 2.354770 2.357482 27
42 74 8 17 2.069508 2.069714 26
43 96 8 26 2.014938 2.015116 27
44 73 8 30 1.969665 1.969957 24
45 77 8 37 2.006291 2.006964 27
46 57 8 48 1.823375 1.823389 24
47 62 9 14 2.432745 2.434953 27
48 70 9 19 2.320821 2.321035 27
49 59 9 23 2.000371 2.000524 25
50 60 9 30 2.031446 2.031675 25
51 159 9 36 1.825758 1.825763 23
52 58 9 49 1.844338 1.844346 23
53 94 10 16 2.439291 2.440753 31
54 67 10 17 1.892759 1.893095 25
55 92 10 24 1.883388 1.883709 27
56 71 10 32 1.952538 1.953040 24
57 95 10 35 1.969333 1.969792 28
58 69 10 50 1.777344 1.777354 23
59 138 11 13 2.487411 2.488986 29
60 152 11 20 1.893066 1.893390 22
61 141 11 22 2.056039 2.056388 26
62 167 11 29 1.834923 1.835131 23
63 137 11 33 1.929107 1.929574 26
64 153 11 51 1.779671 1.779683 23
65 139 12 15 2.547006 2.549171 29
66 151 12 18 1.990060 1.990209 27
67 166 12 21 1.820701 1.820749 22
68 150 12 31 2.258246 2.258509 27
69 142 12 34 2.075076 2.075309 25
70 158 12 42 1.848534 1.848548 22
71 78 21 36 3.641118 3.642339 39
72 118 28 52 1.776746 1.779568 24
73 104 37 52 1.009649 1.009735 20

Timing

Factor
Cpu 253281.32
System 463.04
Elapsed 255680.69


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