GENERAL INFO

Title: /AsMoW As01Mo04W05O31-3H-iso-23113
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115673
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo4O31W5
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: 0
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 0.53
System 0.05
Elapsed 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.24

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -297.3786 eV
Kinetic Energy 314.1692 eV
Coulomb (Steric+OrbInt) Energy -88.3427 eV
XC Energy -269.7032 eV
Solvation -1.7703 eV
Total Bonding Energy -343.0255 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060520
Orthogonalized Fragments: 0.00038233037387
SCF: 0.00024413915421

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
-6.81010649 -5.36403238 -7.58317379 11.51759170

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.76319782 6.23483475 7.51465321 1.85096161 1.04296110 1.91223621

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.574730 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.472 40.429 205.081 293.982
Internal Energy (kcal.mol-1): 0.889 0.889 115.050 116.827
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.283 186.244
G (kJ.mol-1 // kcal.mol-1) -32972.4 // -7880.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.411218 -2.322033 2.814057
W 2.361014 -2.595413 0.054558
W -2.328075 2.765266 0.419456
W -2.572485 0.026339 2.401173
W 2.745498 0.382877 -2.308931
O 3.658706 -3.686376 -0.171757
O 3.539277 4.080412 0.251155
O -3.504644 3.947994 0.010067
O 0.854283 -1.073517 0.899550
O -1.165748 -1.164646 -1.168016
O 0.886476 0.855965 -1.035551
O -1.058165 0.871249 0.880053
O -3.318079 -1.078584 1.071461
O 2.698111 -1.202784 -1.250762
O 4.107509 0.278288 3.540199
O 3.081210 1.308220 1.152798
O 0.280868 3.547904 4.095788
O 1.329350 1.159817 3.096029
O -1.104018 1.029284 -3.351358
O -1.174845 -1.270938 2.755442
O -1.292842 2.698537 -1.175503
O -0.221237 3.665277 -3.666317
O 1.157367 3.081206 1.322160
O 1.023153 -3.358502 -1.028014
O 3.373275 -1.466840 1.436532
O 3.911102 -0.047450 -3.496328
O 3.559801 1.682600 -1.356130
O -3.363097 1.605396 1.491067
O 1.708578 -1.337912 3.591435
O 1.587974 1.442456 -3.360198
O -1.447374 1.423026 3.391034
O -3.665471 -0.195869 3.697482
O -1.344219 3.564479 1.704480
O 1.465723 -3.370728 1.651051
O 1.415701 3.372151 -1.459431
O 0.008598 -3.483734 4.013260
Mo -0.003907 2.366231 -2.595156
Mo 0.016720 2.429948 2.839012
Mo 2.417854 2.823809 -0.004611
Mo 2.840900 0.007724 2.434710
As -0.224113 -0.232002 -0.212667
H -1.601653 1.261340 -4.167422
H -4.127684 -1.598887 1.261403
H 1.210888 -4.172881 -1.541660

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 61
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.411218 -2.322033 2.814057 0.4361415E+07
2 2.361014 -2.595413 0.054558 0.4361414E+07
3 -2.328075 2.765266 0.419456 0.4361415E+07
4 -2.572485 0.026339 2.401173 0.4361414E+07
5 2.745498 0.382877 -2.308931 0.4361415E+07
6 3.658706 -3.686376 -0.171757 0.3195086E+03
7 3.539277 4.080412 0.251155 0.3196270E+03
8 -3.504644 3.947994 0.010067 0.3194631E+03
9 0.854283 -1.073517 0.899550 0.3189799E+03
10 -1.165748 -1.164646 -1.168016 0.3194284E+03
11 0.886476 0.855965 -1.035551 0.3189948E+03
12 -1.058165 0.871249 0.880053 0.3189802E+03
13 -3.318079 -1.078584 1.071461 0.3187361E+03
14 2.698111 -1.202784 -1.250762 0.3187945E+03
15 4.107509 0.278288 3.540199 0.3196281E+03
16 3.081210 1.308220 1.152798 0.3190579E+03
17 0.280868 3.547904 4.095788 0.3196298E+03
18 1.329350 1.159817 3.096029 0.3190546E+03
19 -1.104018 1.029284 -3.351358 0.3188648E+03
20 -1.174845 -1.270938 2.755442 0.3187935E+03
21 -1.292842 2.698537 -1.175503 0.3188643E+03
22 -0.221237 3.665277 -3.666317 0.3196801E+03
23 1.157367 3.081206 1.322160 0.3190484E+03
24 1.023153 -3.358502 -1.028014 0.3187367E+03
25 3.373275 -1.466840 1.436532 0.3191021E+03
26 3.911102 -0.047450 -3.496328 0.3194630E+03
27 3.559801 1.682600 -1.356130 0.3191427E+03
28 -3.363097 1.605396 1.491067 0.3190160E+03
29 1.708578 -1.337912 3.591435 0.3191370E+03
30 1.587974 1.442456 -3.360198 0.3190779E+03
31 -1.447374 1.423026 3.391034 0.3191010E+03
32 -3.665471 -0.195869 3.697482 0.3195097E+03
33 -1.344219 3.564479 1.704480 0.3191373E+03
34 1.465723 -3.370728 1.651051 0.3190146E+03
35 1.415701 3.372151 -1.459431 0.3191636E+03
36 0.008598 -3.483734 4.013260 0.3194630E+03
37 -0.003907 2.366231 -2.595156 0.1240648E+06
38 0.016720 2.429948 2.839012 0.1240647E+06
39 2.417854 2.823809 -0.004611 0.1240647E+06
40 2.840900 0.007724 2.434710 0.1240647E+06
41 -0.224113 -0.232002 -0.212667 0.4276112E+05
42 -1.601653 1.261340 -4.167422 0.4479073E+00
43 -4.127684 -1.598887 1.261403 0.4483739E+00
44 1.210888 -4.172881 -1.541660 0.4483986E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.975078 -0.739884 0.353512 0.6541221E-02 0.2574547E-01 0.6938311E-03 0.6123651E+00 -0.2012116E+01 0.4947813E-02 -0.3459258E-02 0.1488555E-02
49 -2.193389 1.166650 1.240029 0.3343444E-01 0.1380543E+00 0.2710739E-01 0.1732022E+01 -0.5749072E+01 0.3297209E-01 -0.3143061E-01 0.1541480E-02
56 -0.917914 2.080735 1.599461 0.1793496E-01 0.6179880E-01 0.3606608E-02 0.1370252E+01 -0.1689337E+01 0.1382813E-01 -0.1220656E-01 0.1621569E-02
58 1.831529 1.825053 1.831421 0.1180617E-01 0.5935522E-01 0.2366086E-02 0.7106723E+00 -0.1249477E+01 0.1165013E-01 -0.8461445E-02 0.3188681E-02
60 -0.006330 0.052734 2.833629 0.3880793E-02 0.1591968E-01 0.2432585E-03 0.4148392E+00 -0.1741584E+01 0.2928450E-02 -0.1876982E-02 0.1051469E-02
65 -0.611149 1.440110 -0.621158 0.1052426E-01 0.4262039E-01 0.1433671E-02 0.8171745E+00 -0.1427445E+01 0.8554577E-02 -0.6454057E-02 0.2100520E-02
66 0.485900 0.476391 1.728528 0.5178263E-02 0.1944889E-01 0.2808929E-03 0.5491511E+00 -0.1369857E+01 0.3686497E-02 -0.2510772E-02 0.1175725E-02
69 -0.800444 1.485616 2.035489 0.2199575E-01 0.8245108E-01 0.8287475E-02 0.1443161E+01 -0.2674149E+01 0.1869977E-01 -0.1678677E-01 0.1912999E-02
70 1.039744 1.301460 -2.190784 0.3185027E-01 0.1283359E+00 0.2116157E-01 0.1718384E+01 -0.2919652E+01 0.3057808E-01 -0.2907219E-01 0.1505891E-02
73 0.050912 2.794702 -0.024017 0.3792580E-02 0.1549639E-01 0.2257087E-03 0.4101479E+00 -0.1675437E+01 0.2847558E-02 -0.1821017E-02 0.1026541E-02
74 -0.617595 -0.608536 1.481994 0.1054853E-01 0.4323393E-01 0.1433213E-02 0.8086765E+00 -0.1398542E+01 0.8662416E-02 -0.6516349E-02 0.2146066E-02
75 -0.709687 0.374591 -1.978892 0.6202724E-02 0.2455341E-01 0.5934331E-03 0.5876772E+00 -0.1808018E+01 0.4693462E-02 -0.3248574E-02 0.1444889E-02
77 1.592211 -0.923558 2.100169 0.1773921E-01 0.6100644E-01 0.3502496E-02 0.1362892E+01 -0.1683666E+01 0.1363212E-01 -0.1201263E-01 0.1619488E-02
79 2.014516 -0.806670 1.508800 0.2172360E-01 0.8125777E-01 0.8098191E-02 0.1434282E+01 -0.2742611E+01 0.1839907E-01 -0.1648369E-01 0.1915374E-02
81 1.712314 0.454636 0.505118 0.5313593E-02 0.2002224E-01 0.2981546E-03 0.5568620E+00 -0.1371655E+01 0.3801608E-02 -0.2597656E-02 0.1203952E-02
82 0.479079 1.705410 0.497656 0.5267973E-02 0.1982632E-01 0.2918608E-03 0.5543411E+00 -0.1370230E+01 0.3762326E-02 -0.2568072E-02 0.1194254E-02
89 2.090425 1.573184 -0.916313 0.1856243E-01 0.6389433E-01 0.3873334E-02 0.1403489E+01 -0.1694096E+01 0.1438551E-01 -0.1279744E-01 0.1588070E-02
90 0.331307 -1.995109 -0.709633 0.6539010E-02 0.2578644E-01 0.6876301E-03 0.6110477E+00 -0.1966698E+01 0.4954271E-02 -0.3461932E-02 0.1492339E-02
93 1.207868 -2.204607 1.211249 0.3351221E-01 0.1388356E+00 0.2749461E-01 0.1728957E+01 -0.6026487E+01 0.3314096E-01 -0.3157303E-01 0.1567934E-02
96 1.439190 -0.641129 -0.588488 0.1095515E-01 0.4446712E-01 0.1549743E-02 0.8374100E+00 -0.1420419E+01 0.8962738E-02 -0.6808695E-02 0.2154043E-02
102 1.450618 2.040193 -0.851239 0.2247362E-01 0.8455457E-01 0.8713963E-02 0.1458583E+01 -0.2634586E+01 0.1923117E-01 -0.1732370E-01 0.1907471E-02
108 2.794907 -0.035954 0.067289 0.3945918E-02 0.1617437E-01 0.2513797E-03 0.4197906E+00 -0.1744419E+01 0.2978638E-02 -0.1913684E-02 0.1064954E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.990532 -0.568244 1.710373 0.1664572E+00 0.6612133E+00 0.1551314E+01 0.5249395E+01 0.1273693E+00 0.2548260E+00 -0.3443486E+00 -0.8952264E-01
47 -3.164462 -0.092005 3.104931 0.2619863E+00 0.9833556E+00 0.3837187E+01 0.7516811E+01 0.1038435E-02 0.4718800E+00 -0.6979211E+00 -0.2260411E+00
48 -2.866756 2.132113 0.989238 0.1643736E+00 0.6327787E+00 0.1443831E+01 0.5371323E+01 0.5684095E-01 0.2470822E+00 -0.3359698E+00 -0.8888755E-01
50 -2.174073 -1.043069 0.077597 0.6972790E-02 0.2731156E-01 0.1280333E-02 0.6421123E+00 0.6221855E+00 0.5282638E-02 -0.3737387E-02 0.1545251E-02
51 -2.966566 3.404931 0.196790 0.2568007E+00 0.9513819E+00 0.3611981E+01 0.7514821E+01 0.3381451E-02 0.4564580E+00 -0.6750705E+00 -0.2186125E+00
53 -1.964226 0.765535 2.903750 0.1093484E+00 0.4373528E+00 0.6133331E+00 0.3939749E+01 0.1508788E-01 0.1446863E+00 -0.1800344E+00 -0.3534811E-01
55 -1.666038 1.771370 0.629436 0.5627330E-01 0.2237366E+00 0.1299023E+00 0.2545150E+01 0.2750660E-01 0.6101624E-01 -0.6609832E-01 -0.5082082E-02
57 -1.770917 2.720173 -0.427618 0.1516806E+00 0.6464672E+00 0.1325136E+01 0.4598507E+01 0.1916411E-01 0.2316105E+00 -0.3016043E+00 -0.6999373E-01
59 -1.794273 3.185273 1.112611 0.2031460E+00 0.7540069E+00 0.2224571E+01 0.6415815E+01 0.5493919E-01 0.3272332E+00 -0.4659646E+00 -0.1387314E+00
61 -1.781196 0.438372 1.599046 0.6024653E-01 0.2327193E+00 0.1492258E+00 0.2741580E+01 0.3127455E-01 0.6537065E-01 -0.7256148E-01 -0.7190828E-02
62 -1.822670 -0.658354 2.580330 0.1383015E+00 0.5873426E+00 0.1092336E+01 0.4339437E+01 0.2936846E-01 0.2040878E+00 -0.2613399E+00 -0.5725211E-01
63 -0.577593 1.616139 1.862528 0.2261432E-01 0.8495188E-01 0.1290460E-01 0.1466941E+01 0.6479180E+00 0.1935112E-01 -0.1746427E-01 0.1886848E-02
64 -1.489929 1.213807 -3.986736 0.3280219E+00 -0.1778050E+01 0.6295751E+01 -0.6046546E+01 0.4909641E-02 0.1516192E+00 -0.7477509E+00 -0.5961317E+00
67 -1.071086 0.043760 -2.208469 0.6901316E-02 0.2732784E-01 0.1312224E-02 0.6308040E+00 0.4308623E+00 0.5272911E-02 -0.3713862E-02 0.1559049E-02
71 -0.762578 1.889154 3.109277 0.1649028E+00 0.6377169E+00 0.1438399E+01 0.5358359E+01 0.4950053E-01 0.2486660E+00 -0.3379027E+00 -0.8923675E-01
72 -0.677499 2.531528 -1.839418 0.1281076E+00 0.5433964E+00 0.9099333E+00 0.4128460E+01 0.2637867E-01 0.1840407E+00 -0.2322323E+00 -0.4819158E-01
76 -0.684590 -0.688115 -0.679653 0.2134316E+00 0.6255873E+00 0.1832726E+01 0.8396338E+01 0.5848505E-03 0.3231247E+00 -0.4898525E+00 -0.1667278E+00
78 -0.626876 0.298552 0.309609 0.1601465E+00 0.3932120E+00 0.8806669E+00 0.8276544E+01 0.6892453E-02 0.2011368E+00 -0.3039707E+00 -0.1028338E+00
80 -0.697479 2.997760 2.226464 0.8911750E-01 0.3547899E+00 0.3820389E+00 0.3453400E+01 0.1896634E-01 0.1101830E+00 -0.1316684E+00 -0.2148548E-01
83 -0.589698 1.677925 -3.015056 0.1546804E+00 0.6061331E+00 0.1292352E+01 0.5067230E+01 0.1456205E+00 0.2289978E+00 -0.3064624E+00 -0.7746458E-01
85 0.192223 -2.952492 3.462713 0.2570104E+00 0.9512708E+00 0.3615153E+01 0.7525930E+01 0.2890520E-02 0.4568451E+00 -0.6758724E+00 -0.2190273E+00
86 0.050660 -2.197720 -1.020351 0.7003835E-02 0.2751263E-01 0.1304241E-02 0.6421565E+00 0.5848554E+00 0.5321581E-02 -0.3765004E-02 0.1556577E-02
87 0.431119 1.574927 -1.784741 0.5240784E-01 0.2047481E+00 0.1111700E+00 0.2470134E+01 0.3920937E-01 0.5519781E-01 -0.5920859E-01 -0.4010789E-02
88 1.853103 -0.594453 1.631843 0.2223557E-01 0.8331567E-01 0.1225528E-01 0.1454231E+01 0.7229075E+00 0.1893429E-01 -0.1703966E-01 0.1894628E-02
91 0.612237 -1.671015 1.809744 0.5592748E-01 0.2226622E+00 0.1282451E+00 0.2531291E+01 0.2801137E-01 0.6059465E-01 -0.6552375E-01 -0.4929102E-02
92 -0.431057 -1.757218 2.773368 0.1510961E+00 0.6477602E+00 0.1323013E+01 0.4559888E+01 0.1971398E-01 0.2310315E+00 -0.3001229E+00 -0.6909141E-01
94 0.612921 2.759719 2.035047 0.1112198E+00 0.4631383E+00 0.6573918E+00 0.3827123E+01 0.3345868E-01 0.1510434E+00 -0.1863021E+00 -0.3525877E-01
95 0.158172 3.029968 3.513246 0.2497211E+00 0.8552257E+00 0.3219890E+01 0.7979171E+01 0.5158058E-02 0.4268706E+00 -0.6399349E+00 -0.2130642E+00
97 0.291171 -0.638342 0.322375 0.1599790E+00 0.3928114E+00 0.8775531E+00 0.8270539E+01 0.7230672E-02 0.2008337E+00 -0.3034645E+00 -0.1026308E+00
98 0.311278 0.287527 -0.609401 0.1615182E+00 0.3982320E+00 0.9004085E+00 0.8289206E+01 0.3904188E-02 0.2039148E+00 -0.3082716E+00 -0.1043568E+00
99 1.172742 -3.993196 -1.427055 0.3294341E+00 -0.1800076E+01 0.6391437E+01 -0.6015475E+01 0.3987387E-02 0.1511670E+00 -0.7523530E+00 -0.6011860E+00
100 1.768202 0.598429 -1.644426 0.5952087E-01 0.2379574E+00 0.1492033E+00 0.2627622E+01 0.2508908E-01 0.6571215E-01 -0.7193494E-01 -0.6222799E-02
101 1.623690 1.829563 -0.561408 0.2374178E-01 0.8939621E-01 0.1501163E-01 0.1511760E+01 0.4031040E+00 0.2053043E-01 -0.1871182E-01 0.1818618E-02
103 0.838372 1.869659 -2.971694 0.1201535E+00 0.4490483E+00 0.7046743E+00 0.4489666E+01 0.2651351E-01 0.1588446E+00 -0.2054271E+00 -0.4658252E-01
104 2.875363 -1.985331 0.786002 0.1085089E+00 0.4343592E+00 0.6033595E+00 0.3916276E+01 0.1508411E-01 0.1432712E+00 -0.1779525E+00 -0.3468135E-01
105 1.665923 -3.022935 -0.527987 0.1665177E+00 0.6615997E+00 0.1552727E+01 0.5249508E+01 0.1275321E+00 0.2549780E+00 -0.3445560E+00 -0.8957805E-01
106 1.877042 -2.983120 0.903962 0.1286387E+00 0.4872954E+00 0.8366888E+00 0.4635609E+01 0.1940995E-01 0.1753372E+00 -0.2288506E+00 -0.5351335E-01
107 2.039941 0.609673 2.769798 0.1096146E+00 0.4562524E+00 0.6367173E+00 0.3791885E+01 0.3462814E-01 0.1481278E+00 -0.1821924E+00 -0.3406466E-01
109 2.113839 0.946125 -2.856587 0.1643248E+00 0.6304868E+00 0.1441303E+01 0.5388181E+01 0.5910362E-01 0.2466302E+00 -0.3356387E+00 -0.8900848E-01
110 0.971794 -2.868019 2.179128 0.1644518E+00 0.6331744E+00 0.1445454E+01 0.5372227E+01 0.5710483E-01 0.2472606E+00 -0.3362276E+00 -0.8896700E-01
111 2.229166 -0.698491 3.014327 0.8889923E-01 0.3537389E+00 0.3797339E+00 0.3449533E+01 0.1952599E-01 0.1097996E+00 -0.1311644E+00 -0.2136485E-01
112 2.531049 -1.848186 -0.634397 0.1387867E+00 0.5889681E+00 0.1099202E+01 0.4352789E+01 0.2784796E-01 0.2049803E+00 -0.2627185E+00 -0.5773823E-01
113 2.753951 2.021051 0.600234 0.1077398E+00 0.4496244E+00 0.6146389E+00 0.3738726E+01 0.3391542E-01 0.1449800E+00 -0.1775539E+00 -0.3257389E-01
114 2.710744 -0.458927 -1.740325 0.1498655E+00 0.6423986E+00 0.1299475E+01 0.4535705E+01 0.1982646E-01 0.2284719E+00 -0.2963441E+00 -0.6787223E-01
115 3.100814 -0.777214 1.898841 0.1658328E+00 0.6403392E+00 0.1454413E+01 0.5386672E+01 0.4940933E-01 0.2504439E+00 -0.3408030E+00 -0.9035912E-01
116 3.019660 3.497829 0.132210 0.2490922E+00 0.8565113E+00 0.3212063E+01 0.7933783E+01 0.5687414E-02 0.4258925E+00 -0.6376571E+00 -0.2117647E+00
117 3.375545 0.148812 -2.953226 0.2561778E+00 0.9538830E+00 0.3607167E+01 0.7464840E+01 0.2376576E-02 0.4556715E+00 -0.6728722E+00 -0.2172007E+00
118 3.520452 0.152628 3.028028 0.2496321E+00 0.8543975E+00 0.3215867E+01 0.7982161E+01 0.4824159E-02 0.4265637E+00 -0.6395280E+00 -0.2129643E+00
119 2.948828 0.703120 1.755797 0.1673810E+00 0.7002586E+00 0.1594442E+01 0.5002631E+01 0.3234879E-01 0.2626737E+00 -0.3502828E+00 -0.8760909E-01
120 2.989876 2.207330 -0.712902 0.8888432E-01 0.3529033E+00 0.3786285E+00 0.3456735E+01 0.1801010E-01 0.1096461E+00 -0.1310664E+00 -0.2142027E-01
121 -2.968353 0.866640 1.909174 0.1289713E+00 0.4892478E+00 0.8427352E+00 0.4637025E+01 0.1937022E-01 0.1760686E+00 -0.2298252E+00 -0.5375661E-01
122 -0.117797 3.063606 -3.168199 0.2518075E+00 0.9288923E+00 0.3497839E+01 0.7448960E+01 0.2821972E-02 0.4431188E+00 -0.6540145E+00 -0.2108957E+00
123 0.718460 1.757191 2.955501 0.1661727E+00 0.6960690E+00 0.1571904E+01 0.4972333E+01 0.3260021E-01 0.2602234E+00 -0.3464296E+00 -0.8620620E-01
124 1.566374 -1.800023 0.466920 0.6090671E-01 0.2354317E+00 0.1531724E+00 0.2759668E+01 0.3054824E-01 0.6631000E-01 -0.7376208E-01 -0.7452082E-02
125 1.750388 2.940546 0.704384 0.1646307E+00 0.6895261E+00 0.1540566E+01 0.4942126E+01 0.3160127E-01 0.2569095E+00 -0.3414376E+00 -0.8452802E-01
126 1.879706 3.093041 -0.779545 0.1699849E+00 0.6522949E+00 0.1527124E+01 0.5510444E+01 0.5350384E-01 0.2584839E+00 -0.3538941E+00 -0.9541019E-01
127 3.065569 -3.186200 -0.065940 0.2617831E+00 0.9833181E+00 0.3832927E+01 0.7507384E+01 0.9642218E-03 0.4714758E+00 -0.6971220E+00 -0.2256462E+00
128 0.742287 2.872323 -1.984571 0.9664849E-01 0.3840558E+00 0.4604913E+00 0.3652110E+01 0.2175017E-01 0.1224516E+00 -0.1488892E+00 -0.2643761E-01
129 3.173864 1.083848 -1.791771 0.2030425E+00 0.7512704E+00 0.2217394E+01 0.6433715E+01 0.5508924E-01 0.3266059E+00 -0.4653942E+00 -0.1387883E+00
130 -3.949085 -1.482789 1.222767 0.3294136E+00 -0.1799922E+01 0.6391237E+01 -0.6015366E+01 0.4010721E-02 0.1511459E+00 -0.7522722E+00 -0.6011263E+00
131 1.111019 -1.788180 3.222248 0.2034291E+00 0.7548205E+00 0.2230836E+01 0.6423789E+01 0.5493999E-01 0.3278371E+00 -0.4669690E+00 -0.1391319E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 0.070909 2.346361 0.033232 0.3583034E-02 0.1440587E-01 0.1062117E-03 0.4013208E+00 -0.3612168E+00 0.2641870E-02 -0.1682271E-02 0.9595988E-03
54 1.044387 1.036685 1.066008 0.3047890E-02 0.1160971E-01 0.5008590E-04 0.3802977E+00 -0.3569291E-01 0.2118917E-02 -0.1335405E-02 0.7835117E-03
68 0.046154 0.076103 2.353527 0.3618910E-02 0.1457999E-01 0.1055814E-03 0.4031675E+00 -0.3070973E+00 0.2674922E-02 -0.1704847E-02 0.9700749E-03
84 2.334598 0.012200 0.100056 0.3706844E-02 0.1495951E-01 0.1129778E-03 0.4089810E+00 -0.3208109E+00 0.2748175E-02 -0.1756472E-02 0.9917026E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 91 1 13 2.328183 2.330101 30
2 92 1 24 1.903637 1.903867 27
3 131 1 33 1.804426 1.804761 24
4 110 1 39 1.887942 1.888532 24
5 85 1 41 1.717481 1.717511 23
6 127 2 5 1.710387 1.710419 22
7 87 3 15 2.346498 2.348097 30
8 83 3 23 1.889315 1.890506 26
9 72 3 25 1.946071 1.946419 26
10 122 3 26 1.697686 1.697735 25
11 103 3 34 1.993172 1.994340 26
12 128 3 40 2.077747 2.078596 26
13 63 4 16 2.724416 2.728415 34
14 95 4 21 1.702670 1.702681 22
15 123 4 22 1.844529 1.845099 22
16 94 4 27 2.006503 2.006996 28
17 71 4 35 1.860697 1.861456 28
18 80 4 38 2.103920 2.105219 29
19 124 5 13 2.302264 2.303705 27
20 112 5 18 1.938274 1.938539 24
21 105 5 28 1.882588 1.883863 26
22 104 5 29 2.051390 2.052116 26
23 106 5 39 1.987826 1.988736 24
24 116 6 8 1.703543 1.703553 20
25 101 6 15 2.698216 2.700642 31
26 113 6 20 2.019071 2.019470 25
27 125 6 27 1.848081 1.848647 23
28 120 6 31 2.105470 2.106763 26
29 126 6 40 1.849727 1.850444 24
30 51 7 9 1.717777 1.717808 23
31 55 7 16 2.326396 2.328296 32
32 57 7 25 1.902645 1.902908 30
33 48 7 32 1.888100 1.888686 26
34 59 7 38 1.804993 1.805328 25
35 61 10 16 2.306695 2.308164 30
36 46 10 17 1.882790 1.884058 26
37 62 10 24 1.939543 1.939808 26
38 121 10 32 1.986651 1.987563 24
39 53 10 35 2.048520 2.049245 27
40 47 10 37 1.710091 1.710122 23
41 88 11 13 2.733578 2.738123 34
42 118 11 19 1.702824 1.702835 21
43 119 11 20 1.841830 1.842387 22
44 107 11 22 2.012324 2.012834 25
45 115 11 29 1.858527 1.859275 24
46 111 11 33 2.104971 2.106271 25
47 100 12 15 2.302449 2.304417 29
48 114 12 18 1.906905 1.907142 25
49 117 12 30 1.718641 1.718676 22
50 129 12 31 1.805602 1.805931 24
51 109 12 34 1.888844 1.889425 24
52 97 13 36 1.762983 1.763039 25
53 50 14 17 3.107281 3.132032 35
54 67 14 23 3.095824 3.113749 35
55 86 14 28 3.102239 3.125472 35
56 76 14 36 1.633767 1.633774 23
57 98 15 36 1.759039 1.759109 25
58 78 16 36 1.762624 1.762687 25
59 130 17 43 0.980945 0.981193 20
60 64 23 42 0.983590 0.983862 22
61 99 28 44 0.980964 0.981213 22

Timing

Factor
Cpu 139897.89
System 342.36
Elapsed 141003.79


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