GENERAL INFO

Title: /AsTaW As01Ta03W06O31-2H-iso-25212
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114947
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO31Ta3W6
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: -4
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 0.70
System 0.03
Elapsed 1.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.06
Elapsed 2.23

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.07
Elapsed 4.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.05
Elapsed 1.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.42
System 0.09
Elapsed 3.11

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.0261 eV
Kinetic Energy 330.9669 eV
Coulomb (Steric+OrbInt) Energy -53.1849 eV
XC Energy -320.5899 eV
Solvation -20.2337 eV
Total Bonding Energy -367.0677 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049541
Orthogonalized Fragments: 0.00044563337875
SCF: 0.00031189532909

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
-6.71303938 -10.56815104 0.09792730 12.52039552

Quadrupole moment

XX YY ZZ XY XZ YZ
11.68643077 -38.16867640 -53.52629705 -34.23901338 16.63377404 22.55258261

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.336399 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.958 40.879 196.207 286.044
Internal Energy (kcal.mol-1): 0.889 0.889 107.702 109.479
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.599 181.560
G (kJ.mol-1 // kcal.mol-1) -35312.9 // -8440

QTAIM

Geometry in the CP search

Atom x y z
W 0.730948 -2.829631 2.218273
W 3.437082 0.644238 0.375939
W -2.078168 -2.123845 0.245383
W 1.077990 1.390780 -2.455497
W 2.154846 0.512745 3.606286
W 1.311825 -2.105001 -1.032485
O -3.013913 -3.461664 -0.381268
O 1.968586 1.529594 -3.934985
O 2.853538 5.019721 2.232166
O -0.117652 -1.045769 0.728142
O -1.294404 1.026928 2.331808
O -0.552623 1.404019 -0.436182
O 1.369301 1.132609 1.517900
O 0.395803 0.737608 4.271046
O -2.335298 -0.733148 -1.037542
O 2.241921 -3.140505 -2.069538
O 1.056272 -0.617016 -2.098831
O 5.068181 0.420814 -0.159894
O 2.692273 -1.013092 -0.061220
O -2.151735 3.963465 0.916587
O 1.471894 -1.338797 3.043679
O 0.665116 3.801932 0.719264
O -0.903300 5.419986 -1.236362
O 2.510392 1.340953 -1.192057
O -3.104619 -1.453324 1.488592
O -0.361621 -2.827324 -1.049866
O -3.586676 0.753386 -3.225056
O -0.688204 0.927999 -3.200565
O 2.418813 2.403300 3.513555
O 1.671585 -3.232428 0.717266
O -2.297277 2.815390 -1.652212
O 3.576952 0.229580 2.271194
O 3.008398 0.108262 5.057211
O 3.580763 2.573768 0.850432
O -1.022888 -3.163386 1.729422
O 0.543727 3.097917 -2.086836
O 1.091060 -4.130269 3.307982
Ta -0.883376 3.785094 -0.568086
Ta 2.184645 3.431423 1.818135
Ta -2.238642 0.945566 -2.087094
As -0.248687 0.662240 1.084168
H -2.463228 4.867838 1.107385
H -0.359498 0.865845 3.575461

Total CPs

Type CP Number
3,-3 43
3,+1 22
3,-1 60
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.730948 -2.829631 2.218273 0.4361416E+07
2 3.437082 0.644238 0.375939 0.4361414E+07
3 -2.078168 -2.123845 0.245383 0.4361414E+07
4 1.077990 1.390780 -2.455497 0.4361415E+07
5 2.154846 0.512745 3.606286 0.4361414E+07
6 1.311825 -2.105001 -1.032485 0.4361414E+07
7 -3.013913 -3.461664 -0.381268 0.3192872E+03
8 1.968586 1.529594 -3.934985 0.3193495E+03
9 2.853538 5.019721 2.232166 0.3191903E+03
10 -0.117652 -1.045769 0.728142 0.3190231E+03
11 -1.294404 1.026928 2.331808 0.3192709E+03
12 -0.552623 1.404019 -0.436182 0.3190147E+03
13 1.369301 1.132609 1.517900 0.3189562E+03
14 0.395803 0.737608 4.271046 0.3187943E+03
15 -2.335298 -0.733148 -1.037542 0.3187671E+03
16 2.241921 -3.140505 -2.069538 0.3193367E+03
17 1.056272 -0.617016 -2.098831 0.3188943E+03
18 5.068181 0.420814 -0.159894 0.3193596E+03
19 2.692273 -1.013092 -0.061220 0.3189015E+03
20 -2.151735 3.963465 0.916587 0.3186637E+03
21 1.471894 -1.338797 3.043679 0.3188290E+03
22 0.665116 3.801932 0.719264 0.3187775E+03
23 -0.903300 5.419986 -1.236362 0.3192051E+03
24 2.510392 1.340953 -1.192057 0.3188502E+03
25 -3.104619 -1.453324 1.488592 0.3193187E+03
26 -0.361621 -2.827324 -1.049866 0.3190790E+03
27 -3.586676 0.753386 -3.225056 0.3191848E+03
28 -0.688204 0.927999 -3.200565 0.3189213E+03
29 2.418813 2.403300 3.513555 0.3189282E+03
30 1.671585 -3.232428 0.717266 0.3190501E+03
31 -2.297277 2.815390 -1.652212 0.3188835E+03
32 3.576952 0.229580 2.271194 0.3189596E+03
33 3.008398 0.108262 5.057211 0.3193692E+03
34 3.580763 2.573768 0.850432 0.3189454E+03
35 -1.022888 -3.163386 1.729422 0.3189836E+03
36 0.543727 3.097917 -2.086836 0.3190254E+03
37 1.091060 -4.130269 3.307982 0.3193430E+03
38 -0.883376 3.785094 -0.568086 0.3882647E+07
39 2.184645 3.431423 1.818135 0.3882647E+07
40 -2.238642 0.945566 -2.087094 0.3882647E+07
41 -0.248687 0.662240 1.084168 0.4276097E+05
42 -2.463228 4.867838 1.107385 0.4685807E+00
43 -0.359498 0.865845 3.575461 0.4034326E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.219407 -0.102418 -0.165069 0.1062355E-01 0.4112986E-01 0.1397698E-02 0.8601462E+00 -0.1484554E+01 0.8329047E-02 -0.6375629E-02 0.1953418E-02
45 -0.582984 -0.678202 -1.417680 0.3854260E-02 0.1501182E-01 0.2111248E-03 0.4349255E+00 -0.1610693E+01 0.2774012E-02 -0.1795070E-02 0.9789422E-03
54 -1.904424 -0.350429 1.587447 0.6768113E-02 0.2369928E-01 0.7432309E-03 0.7041374E+00 -0.5034998E+01 0.4645194E-02 -0.3365569E-02 0.1279625E-02
55 1.426813 2.466742 -0.292077 0.3575174E-02 0.1403079E-01 0.1600466E-03 0.4105439E+00 -0.1271882E+01 0.2578476E-02 -0.1649254E-02 0.9292220E-03
61 -1.281662 2.329370 -0.914992 0.2840859E-01 0.1082176E+00 0.1528275E-01 0.1684217E+01 -0.3044277E+01 0.2563052E-01 -0.2420663E-01 0.1423888E-02
62 -1.371932 2.476382 1.215113 0.4005202E-02 0.1484227E-01 0.2272687E-03 0.4689790E+00 -0.1996177E+01 0.2763742E-02 -0.1816916E-02 0.9468263E-03
65 0.303276 -0.090186 -0.695273 0.6801307E-02 0.2617376E-01 0.5160200E-03 0.6427880E+00 -0.1384772E+01 0.5063300E-02 -0.3583161E-02 0.1480139E-02
66 1.164716 1.197000 -0.210110 0.6992876E-02 0.2711259E-01 0.5530742E-03 0.6499329E+00 -0.1384142E+01 0.5252989E-02 -0.3727830E-02 0.1525159E-02
71 -0.463004 -2.097420 1.278098 0.3080180E-01 0.1279865E+00 0.2459937E-01 0.1629580E+01 -0.2633316E+02 0.3002126E-01 -0.2804589E-01 0.1975362E-02
72 1.382524 -0.304882 0.595334 0.7995840E-02 0.3223119E-01 0.7651136E-03 0.6835606E+00 -0.1363252E+01 0.6289863E-02 -0.4521930E-02 0.1767934E-02
73 2.157365 -0.931239 1.546605 0.4991166E-02 0.2065961E-01 0.4093299E-03 0.4862143E+00 -0.1735844E+01 0.3861811E-02 -0.2558718E-02 0.1303093E-02
79 -0.520226 -1.934358 -0.095773 0.2805568E-01 0.1083464E+00 0.1531290E-01 0.1647530E+01 -0.3020866E+01 0.2549539E-01 -0.2390419E-01 0.1591203E-02
80 -0.172800 2.484332 -1.089878 0.2392575E-01 0.8936854E-01 0.9774788E-02 0.1531808E+01 -0.2515119E+01 0.2059873E-01 -0.1885533E-01 0.1743402E-02
81 0.350536 2.268179 0.736135 0.9940908E-02 0.3753667E-01 0.1213659E-02 0.8437248E+00 -0.1538795E+01 0.7575721E-02 -0.5767275E-02 0.1808447E-02
82 -0.477413 1.191584 -1.776563 0.2093367E-01 0.7137853E-01 0.6448429E-02 0.1535045E+01 -0.2814610E+01 0.1646181E-01 -0.1507898E-01 0.1382824E-02
88 0.398655 0.845360 2.712598 0.1330153E-01 0.5370809E-01 0.2351212E-02 0.9580972E+00 -0.1473107E+01 0.1109541E-01 -0.8763806E-02 0.2331609E-02
92 1.888240 2.021214 2.308656 0.2729561E-01 0.1034833E+00 0.1244921E-01 0.1647773E+01 -0.2224147E+01 0.2435210E-01 -0.2283336E-01 0.1518733E-02
94 0.818286 -0.413591 1.987267 0.1004307E-01 0.3952375E-01 0.1280312E-02 0.8150785E+00 -0.1470913E+01 0.7929581E-02 -0.5978225E-02 0.1951356E-02
96 0.779901 -2.075790 0.569472 0.2057473E-01 0.7064629E-01 0.5694035E-02 0.1506887E+01 -0.2173104E+01 0.1621005E-01 -0.1475852E-01 0.1451526E-02
101 2.402367 1.902327 1.222611 0.2389980E-01 0.8628660E-01 0.9845091E-02 0.1583654E+01 -0.3278040E+01 0.2007477E-01 -0.1857789E-01 0.1496878E-02
103 2.058179 -0.095525 -1.097145 0.1229847E-01 0.6145898E-01 0.2531867E-02 0.7347046E+00 -0.1257688E+01 0.1212459E-01 -0.8884431E-02 0.3240157E-02
113 2.518056 0.694881 1.674002 0.3138343E-01 0.1258839E+00 0.2185328E-01 0.1709269E+01 -0.4161587E+01 0.2994604E-01 -0.2842111E-01 0.1524931E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.369096 1.161561 -1.209418 0.4502106E-01 0.1934397E+00 0.8972471E-01 0.2029677E+01 0.4221725E-01 0.4859913E-01 -0.4883833E-01 -0.2391976E-03
47 -2.964667 0.842870 -2.699371 0.2216569E+00 0.8307679E+00 0.2650728E+01 0.6733933E+01 0.6446736E-02 0.3715586E+00 -0.5354253E+00 -0.1638667E+00
48 -2.631440 -1.762349 0.919118 0.2381968E+00 0.9032455E+00 0.3140826E+01 0.6982872E+01 0.1174119E-01 0.4133429E+00 -0.6008744E+00 -0.1875315E+00
49 -1.503178 -2.655263 1.017718 0.9661294E-01 0.3749818E+00 0.4524965E+00 0.3738193E+01 0.1649972E-01 0.1209034E+00 -0.1480614E+00 -0.2715795E-01
50 -2.581854 -2.849040 -0.093652 0.2370577E+00 0.8765322E+00 0.3042937E+01 0.7138421E+01 0.2166881E-01 0.4067994E+00 -0.5944657E+00 -0.1876663E+00
51 -2.261246 1.938765 -1.845257 0.1503215E+00 0.5931967E+00 0.1221610E+01 0.4936848E+01 0.3847383E-01 0.2208879E+00 -0.2934766E+00 -0.7258869E-01
52 -2.002724 -0.305602 1.687881 0.6781228E-02 0.2407941E-01 0.8957138E-03 0.6952609E+00 0.3682692E+01 0.4710797E-02 -0.3401740E-02 0.1309056E-02
53 -2.284151 0.058669 -1.524144 0.1219182E+00 0.5438017E+00 0.8732941E+00 0.3798571E+01 0.3187759E-01 0.1767032E+00 -0.2174559E+00 -0.4075274E-01
56 -2.390636 4.662075 1.061899 0.3378306E+00 -0.1719781E+01 0.6334773E+01 -0.6566062E+01 0.5043975E-03 0.1838777E+00 -0.7977005E+00 -0.6138229E+00
57 -0.137498 3.408355 -1.356040 0.7424566E-01 0.3107852E+00 0.2823321E+00 0.2908068E+01 0.1862465E-01 0.8945523E-01 -0.1012142E+00 -0.1175892E-01
58 -1.073499 -1.541816 0.497499 0.6216229E-01 0.2402663E+00 0.1621641E+00 0.2797683E+01 0.1830435E-01 0.6805227E-01 -0.7603795E-01 -0.7985685E-02
59 -1.616578 2.522227 1.535283 0.4173492E-02 0.1535584E-01 0.3850834E-03 0.4854809E+00 0.7107832E+00 0.2869931E-02 -0.1900901E-02 0.9690300E-03
60 -2.205775 -1.378300 -0.433871 0.1509479E+00 0.6221208E+00 0.1277620E+01 0.4740055E+01 0.2753719E-01 0.2265571E+00 -0.2975840E+00 -0.7102688E-01
63 -1.621606 3.256779 -1.136982 0.1141814E+00 0.4583029E+00 0.6884726E+00 0.4040666E+01 0.1469305E-01 0.1535442E+00 -0.1925126E+00 -0.3896846E-01
64 -1.405493 0.938386 -2.669523 0.1533208E+00 0.6071018E+00 0.1295305E+01 0.4985247E+01 0.3806759E-01 0.2272900E+00 -0.3028045E+00 -0.7551453E-01
67 -1.555410 3.905277 0.213916 0.1365739E+00 0.5403460E+00 0.1026155E+01 0.4619063E+01 0.9407395E-01 0.1940532E+00 -0.2530198E+00 -0.5896667E-01
68 -0.892967 4.665576 -0.930477 0.2266915E+00 0.8417124E+00 0.2785148E+01 0.6899877E+01 0.1426804E-02 0.3822734E+00 -0.5541187E+00 -0.1718453E+00
70 -0.714448 2.551563 -0.458797 0.4533474E-01 0.1880189E+00 0.8835979E-01 0.2112500E+01 0.4140892E-01 0.4788608E-01 -0.4876741E-01 -0.8813393E-03
74 -0.185659 -0.158810 0.914689 0.1656849E+00 0.4096229E+00 0.9559495E+00 0.8408147E+01 0.1045702E-01 0.2117776E+00 -0.3211494E+00 -0.1093718E+00
78 -0.063692 3.787651 0.113064 0.1145394E+00 0.4913905E+00 0.7467416E+00 0.3788303E+01 0.4919162E-01 0.1594624E+00 -0.1960773E+00 -0.3661481E-01
83 0.287684 -1.891580 1.468045 0.3988596E-01 0.1538858E+00 0.5459795E-01 0.2085041E+01 0.1032142E+00 0.3901673E-01 -0.3956201E-01 -0.5452759E-03
84 -0.208512 -2.994341 1.947329 0.1807874E+00 0.6913351E+00 0.1754024E+01 0.5761534E+01 0.6133163E-01 0.2811871E+00 -0.3895405E+00 -0.1083534E+00
85 -0.188773 0.836868 3.728240 0.2810332E+00 -0.1302422E+01 0.4261493E+01 -0.6379564E+01 0.1810884E-02 0.1291332E+00 -0.5838718E+00 -0.4547386E+00
86 -0.755545 0.838471 1.691911 0.1995244E+00 0.5385321E+00 0.1495067E+01 0.8717560E+01 0.1860360E-01 0.2853673E+00 -0.4361015E+00 -0.1507342E+00
87 0.528856 0.887818 1.291075 0.1686155E+00 0.4355662E+00 0.1038168E+01 0.8141819E+01 0.8018884E-02 0.2203569E+00 -0.3318223E+00 -0.1114654E+00
89 0.134066 1.141911 -2.828407 0.1324926E+00 0.5182644E+00 0.9079677E+00 0.4578407E+01 0.1262354E-01 0.1852451E+00 -0.2409241E+00 -0.5567903E-01
90 0.243006 1.396880 -1.407058 0.3059121E-01 0.1119796E+00 0.2672307E-01 0.1841345E+01 0.1612406E+00 0.2725465E-01 -0.2651439E-01 0.7402540E-03
91 -0.396561 1.017346 0.351341 0.1771569E+00 0.4636533E+00 0.1167570E+01 0.8305193E+01 0.8167150E-02 0.2377226E+00 -0.3595320E+00 -0.1218093E+00
93 1.065742 0.333153 -2.254642 0.1084100E+00 0.4565183E+00 0.6313610E+00 0.3720521E+01 0.3563554E-01 0.1468566E+00 -0.1795837E+00 -0.3272705E-01
95 0.409391 -2.484347 -1.027075 0.1960975E+00 0.7368313E+00 0.2053995E+01 0.6190112E+01 0.5608265E-01 0.3128497E+00 -0.4414917E+00 -0.1286419E+00
97 0.574960 -1.544410 -0.127822 0.3729096E-01 0.1420186E+00 0.4577187E-01 0.2019640E+01 0.1629089E+00 0.3562086E-01 -0.3573708E-01 -0.1162183E-03
98 0.781280 2.300760 -2.244845 0.1929185E+00 0.7421234E+00 0.2025971E+01 0.5980814E+01 0.4766396E-01 0.3086248E+00 -0.4317188E+00 -0.1230940E+00
99 0.925426 -3.533405 2.808166 0.2455061E+00 0.8977758E+00 0.3245591E+01 0.7388377E+01 0.7561016E-02 0.4260087E+00 -0.6275735E+00 -0.2015648E+00
100 1.180317 -1.297727 -1.590291 0.1760191E+00 0.7350775E+00 0.1796452E+01 0.5182582E+01 0.2684608E-01 0.2812462E+00 -0.3787231E+00 -0.9747685E-01
102 1.374567 3.621929 1.230632 0.1488638E+00 0.6346295E+00 0.1276154E+01 0.4540197E+01 0.2092784E-01 0.2258275E+00 -0.2929977E+00 -0.6717015E-01
104 1.721895 0.818922 2.526331 0.5838399E-01 0.2315341E+00 0.1418490E+00 0.2615097E+01 0.1547761E-01 0.6381753E-01 -0.6975153E-01 -0.5933996E-02
105 1.206746 0.632571 3.930631 0.1633782E+00 0.6270352E+00 0.1426040E+01 0.5365925E+01 0.8612686E-01 0.2446985E+00 -0.3326382E+00 -0.8793973E-01
106 1.832772 1.349976 -1.772837 0.1495436E+00 0.6343666E+00 0.1282009E+01 0.4576699E+01 0.1484646E-01 0.2266988E+00 -0.2948060E+00 -0.6810716E-01
107 2.353601 0.887094 0.951540 0.4565939E-01 0.1792845E+00 0.7849843E-01 0.2241923E+01 0.3687073E-01 0.4662832E-01 -0.4843554E-01 -0.1807211E-02
108 1.559947 1.466465 -3.257150 0.2475084E+00 0.8829499E+00 0.3247383E+01 0.7614831E+01 0.5898105E-02 0.4273048E+00 -0.6338720E+00 -0.2065673E+00
109 1.790643 -0.458981 3.300709 0.1043924E+00 0.4380764E+00 0.5816931E+00 0.3640644E+01 0.4090809E-01 0.1394661E+00 -0.1694130E+00 -0.2994697E-01
110 2.299395 2.875413 2.709095 0.1222578E+00 0.5045143E+00 0.8175599E+00 0.4113398E+01 0.2981805E-01 0.1705552E+00 -0.2149819E+00 -0.4442666E-01
111 2.033359 -1.520344 -0.514827 0.1175168E+00 0.4882299E+00 0.7442052E+00 0.3979439E+01 0.3407689E-01 0.1623250E+00 -0.2025926E+00 -0.4026755E-01
112 2.920774 2.965361 1.299805 0.1563223E+00 0.6152673E+00 0.1343501E+01 0.5080629E+01 0.3563292E-01 0.2327922E+00 -0.3117676E+00 -0.7897541E-01
114 2.932587 1.009447 -0.451199 0.1365954E+00 0.5651738E+00 0.1033661E+01 0.4417310E+01 0.2158582E-01 0.1982185E+00 -0.2551435E+00 -0.5692502E-01
115 2.287843 1.519135 3.538416 0.1557353E+00 0.5927691E+00 0.1267265E+01 0.5240498E+01 0.2372348E-01 0.2282284E+00 -0.3082645E+00 -0.8003612E-01
116 2.617097 0.294231 4.390417 0.2475427E+00 0.9277630E+00 0.3365546E+01 0.7248691E+01 0.9420391E-03 0.4348383E+00 -0.6377358E+00 -0.2028975E+00
117 2.893426 0.365149 2.882913 0.1334720E+00 0.5247161E+00 0.9266721E+00 0.4577965E+01 0.3029824E-01 0.1875415E+00 -0.2439040E+00 -0.5636250E-01
118 3.490460 0.430321 1.384337 0.1430258E+00 0.5509378E+00 0.1061583E+01 0.4892544E+01 0.3717113E-01 0.2041349E+00 -0.2705354E+00 -0.6640050E-01
119 2.544848 4.286702 2.041049 0.2230387E+00 0.8308453E+00 0.2671805E+01 0.6803410E+01 0.1040259E-01 0.3739985E+00 -0.5402856E+00 -0.1662871E+00
120 1.737132 2.245897 1.659788 0.4041592E-01 0.1693702E+00 0.6742341E-01 0.1936557E+01 0.2923443E-01 0.4189483E-01 -0.4144711E-01 0.4477239E-03
121 3.023613 -0.233625 0.134672 0.1669902E+00 0.7099351E+00 0.1627737E+01 0.4915257E+01 0.2408473E-01 0.2637189E+00 -0.3499540E+00 -0.8623512E-01
122 4.320130 0.523802 0.086478 0.2480630E+00 0.9037502E+00 0.3314728E+01 0.7467376E+01 0.2686671E-02 0.4318185E+00 -0.6376994E+00 -0.2058809E+00
123 3.489000 1.665531 0.633366 0.1259447E+00 0.5006105E+00 0.8205371E+00 0.4355915E+01 0.5004392E-02 0.1742941E+00 -0.2234356E+00 -0.4914150E-01
124 -1.168867 -2.478077 -0.421016 0.6544347E-01 0.2551348E+00 0.1856620E+00 0.2870477E+01 0.1102315E-01 0.7303740E-01 -0.8229110E-01 -0.9253702E-02
125 -0.627046 0.908651 3.170195 0.6635099E-01 0.1325909E+00 0.1801973E+00 0.5651692E+01 0.3081617E-02 0.5332194E-01 -0.7349615E-01 -0.2017421E-01
126 1.123807 -2.025794 2.653662 0.1703716E+00 0.7242561E+00 0.1676756E+01 0.4981762E+01 0.3434038E-01 0.2710456E+00 -0.3610273E+00 -0.8998163E-01
127 1.231098 -3.038006 1.406533 0.1971896E+00 0.7370999E+00 0.2091643E+01 0.6245398E+01 0.5306559E-01 0.3146618E+00 -0.4450485E+00 -0.1303868E+00
128 1.486961 -2.677559 -0.100400 0.9209295E-01 0.3684819E+00 0.4152233E+00 0.3512161E+01 0.1920673E-01 0.1153373E+00 -0.1385541E+00 -0.2321682E-01
129 1.814867 -2.666278 -1.593429 0.2452535E+00 0.8851382E+00 0.3209776E+01 0.7481020E+01 0.9474152E-02 0.4234287E+00 -0.6255728E+00 -0.2021441E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
69 -0.522049 -0.525374 -1.211427 0.3811302E-02 0.1502873E-01 0.1421340E-03 0.4263961E+00 -0.4942817E+00 0.2771796E-02 -0.1786410E-02 0.9853860E-03
75 1.155122 0.210640 -0.331910 0.4164665E-02 0.1635872E-01 0.9724553E-04 0.4541128E+00 -0.4087356E-01 0.3035983E-02 -0.1982286E-02 0.1053698E-02
76 1.707508 -0.754075 1.381838 0.4656784E-02 0.1921384E-01 0.1872240E-03 0.4657388E+00 -0.4138575E+00 0.3575166E-02 -0.2346872E-02 0.1228294E-02
77 1.323844 2.340716 -0.225163 0.3563348E-02 0.1408141E-01 0.1274926E-03 0.4068153E+00 -0.7098973E+00 0.2585591E-02 -0.1650829E-02 0.9347620E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 83 1 13 2.474424 2.476103 29
2 126 1 24 1.858193 1.858371 22
3 127 1 33 1.816608 1.816918 25
4 84 1 39 1.851029 1.851520 22
5 99 1 41 1.734591 1.734598 22
6 50 2 5 1.748733 1.748754 24
7 70 3 15 2.407554 2.410198 29
8 67 3 23 1.960818 1.961929 27
9 78 3 25 2.013798 2.013896 26
10 68 3 26 1.766313 1.766341 26
11 63 3 34 2.028490 2.028968 25
12 57 3 40 2.194410 2.194889 31
13 107 4 16 2.412115 2.413762 27
14 122 4 21 1.731334 1.731338 21
15 121 4 22 1.868848 1.869321 24
16 114 4 27 1.950071 1.950404 24
17 118 4 35 1.945121 1.945796 25
18 123 4 38 1.992203 1.993026 25
19 58 5 13 2.288870 2.289974 31
20 60 5 18 1.909463 1.909664 27
21 48 5 28 1.746072 1.746096 25
22 124 5 29 2.262540 2.263088 28
23 49 5 39 2.096815 2.097690 28
24 108 6 8 1.732431 1.732440 21
25 90 6 15 2.595517 2.596868 29
26 93 6 20 2.039345 2.039604 25
27 106 6 27 1.910638 1.911155 26
28 89 6 31 1.971987 1.972726 26
29 98 6 40 1.826380 1.826811 24
30 119 7 9 1.772436 1.772443 25
31 120 7 16 2.457534 2.459075 29
32 102 7 25 1.911482 1.911601 26
33 110 7 32 1.996577 1.997048 27
34 112 7 38 1.902937 1.903174 25
35 104 10 16 2.315744 2.317135 29
36 105 10 17 1.893859 1.895197 25
37 109 10 24 2.052110 2.052292 25
38 115 10 32 1.911145 1.911696 26
39 117 10 35 1.971050 1.971741 26
40 116 10 37 1.731283 1.731294 23
41 97 11 13 2.503035 2.504329 29
42 129 11 19 1.735750 1.735760 22
43 100 11 20 1.848378 1.848796 23
44 111 11 22 2.010288 2.010574 25
45 95 11 29 1.822765 1.823242 24
46 128 11 33 2.112380 2.113298 27
47 46 12 15 2.403819 2.405975 30
48 53 12 18 1.982165 1.982348 25
49 47 12 30 1.774566 1.774578 26
50 64 12 31 1.908922 1.909190 25
51 51 12 34 1.920626 1.920945 27
52 74 13 36 1.749634 1.749676 23
53 59 14 23 3.370626 3.387961 37
54 52 14 28 3.184265 3.261483 37
55 86 14 36 1.668271 1.668320 25
56 125 14 43 1.564184 1.568463 24
57 91 15 36 1.718743 1.718813 23
58 87 16 36 1.739902 1.739926 23
59 85 17 43 1.034777 1.034862 21
60 56 23 42 0.975357 0.975484 22

Timing

Factor
Cpu 146890.26
System 626.33
Elapsed 148319.90


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