GENERAL INFO

Title: /SiW Si01W12O40-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115040
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O40SiW12
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: -2
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 0.33
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -427.8103 eV
Kinetic Energy 409.9927 eV
Coulomb (Steric+OrbInt) Energy -49.5226 eV
XC Energy -395.4529 eV
Solvation -5.4951 eV
Total Bonding Energy -468.2882 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000074493
Orthogonalized Fragments: 0.00054311468289
SCF: 0.00035461288851

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
-1.24084455 -1.64853757 -1.44308983 2.51791175

Quadrupole moment

XX YY ZZ XY XZ YZ
19.49834627 -69.58462320 13.24995302 21.05403888 -12.06579999 -40.55238515

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.319644 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.732 41.905 232.962 324.599
Internal Energy (kcal.mol-1): 0.889 0.889 138.219 139.996
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.583 232.545
G (kJ.mol-1 // kcal.mol-1) -44999.6 // -10755.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.096118 -2.508741 2.558220
W -0.115668 -2.533077 -2.529249
W 0.151682 2.527322 -2.544956
W -0.096726 2.533140 2.537991
W 2.473803 -2.453269 0.146357
W 2.538094 2.527558 -0.111907
W -2.463886 2.477587 0.110042
W -2.518632 -2.520772 -0.113435
W -2.489614 -0.146900 -2.559133
W -2.542441 0.122769 2.536029
W 2.543328 -0.093564 2.562444
W 2.527229 0.140437 -2.544926
O 0.967956 -0.953185 0.908322
O -0.939246 -0.950217 -0.973031
O 0.965428 0.951951 -0.972834
O -0.951573 0.963679 0.899152
O -2.989817 -1.142897 1.152532
O 2.988372 -1.149160 -1.096716
O -2.951011 1.149234 -1.119064
O 2.998312 1.161347 1.170578
O 1.163846 -1.150921 -2.974321
O 1.150648 1.167856 3.020997
O -1.121474 1.140363 -2.989647
O -1.153756 -1.135817 3.015608
O -1.123856 2.984546 -1.131397
O -1.133718 -2.987025 1.154597
O 1.141173 3.002867 1.140427
O 1.145573 -2.978102 -1.100315
O 3.408357 -1.493875 1.531242
O -3.397491 -1.503392 -1.524439
O 3.427375 1.502355 -1.508949
O -3.401322 1.518884 1.491877
O 1.505503 -1.488679 3.418769
O 1.543987 1.520373 -3.455067
O -1.514220 1.524120 3.395028
O -1.500393 -1.531818 -3.456077
O -1.503830 -3.414051 -1.518828
O -1.524802 3.396421 1.479736
O 1.529182 -3.375581 1.517539
O 1.532057 3.413092 -1.529692
O -0.208230 -3.717414 3.744594
O 0.252414 -3.747224 -3.693671
O -0.206576 3.732066 -3.722106
O 0.194901 3.754365 3.714885
O 3.784089 -3.725665 -0.212457
O 3.732276 3.727603 0.206768
O -3.748879 3.776114 -0.230939
O -3.716912 -3.717311 0.203188
O -3.705336 0.225068 -3.720694
O -3.747584 -0.185389 3.725179
O 3.738388 0.224238 3.758913
O 3.750255 -0.235904 -3.697153
Si 0.009581 0.004286 -0.039123
H -4.384020 3.749754 -0.978624
H 3.891086 -4.551296 0.308054

Total CPs

Type CP Number
3,-3 55
3,+1 38
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.096118 -2.508741 2.558220 0.4361414E+07
2 -0.115668 -2.533077 -2.529249 0.4361414E+07
3 0.151682 2.527322 -2.544956 0.4361414E+07
4 -0.096726 2.533140 2.537991 0.4361414E+07
5 2.473803 -2.453269 0.146357 0.4361413E+07
6 2.538094 2.527558 -0.111907 0.4361414E+07
7 -2.463886 2.477587 0.110042 0.4361413E+07
8 -2.518632 -2.520772 -0.113435 0.4361414E+07
9 -2.489614 -0.146900 -2.559133 0.4361414E+07
10 -2.542441 0.122769 2.536029 0.4361414E+07
11 2.543328 -0.093564 2.562444 0.4361414E+07
12 2.527229 0.140437 -2.544926 0.4361414E+07
13 0.967956 -0.953185 0.908322 0.3186616E+03
14 -0.939246 -0.950217 -0.973031 0.3186584E+03
15 0.965428 0.951951 -0.972834 0.3186589E+03
16 -0.951573 0.963679 0.899152 0.3186617E+03
17 -2.989817 -1.142897 1.152532 0.3188797E+03
18 2.988372 -1.149160 -1.096716 0.3189562E+03
19 -2.951011 1.149234 -1.119064 0.3189494E+03
20 2.998312 1.161347 1.170578 0.3188790E+03
21 1.163846 -1.150921 -2.974321 0.3188800E+03
22 1.150648 1.167856 3.020997 0.3188785E+03
23 -1.121474 1.140363 -2.989647 0.3188801E+03
24 -1.153756 -1.135817 3.015608 0.3188784E+03
25 -1.123856 2.984546 -1.131397 0.3189186E+03
26 -1.133718 -2.987025 1.154597 0.3188803E+03
27 1.141173 3.002867 1.140427 0.3188808E+03
28 1.145573 -2.978102 -1.100315 0.3189193E+03
29 3.408357 -1.493875 1.531242 0.3190122E+03
30 -3.397491 -1.503392 -1.524439 0.3189977E+03
31 3.427375 1.502355 -1.508949 0.3189975E+03
32 -3.401322 1.518884 1.491877 0.3190118E+03
33 1.505503 -1.488679 3.418769 0.3189853E+03
34 1.543987 1.520373 -3.455067 0.3189996E+03
35 -1.514220 1.524120 3.395028 0.3189867E+03
36 -1.500393 -1.531818 -3.456077 0.3189999E+03
37 -1.503830 -3.414051 -1.518828 0.3189981E+03
38 -1.524802 3.396421 1.479736 0.3190292E+03
39 1.529182 -3.375581 1.517539 0.3190208E+03
40 1.532057 3.413092 -1.529692 0.3189981E+03
41 -0.208230 -3.717414 3.744594 0.3194296E+03
42 0.252414 -3.747224 -3.693671 0.3194287E+03
43 -0.206576 3.732066 -3.722106 0.3194288E+03
44 0.194901 3.754365 3.714885 0.3194300E+03
45 3.784089 -3.725665 -0.212457 0.3186938E+03
46 3.732276 3.727603 0.206768 0.3194187E+03
47 -3.748879 3.776114 -0.230939 0.3186832E+03
48 -3.716912 -3.717311 0.203188 0.3194185E+03
49 -3.705336 0.225068 -3.720694 0.3194312E+03
50 -3.747584 -0.185389 3.725179 0.3194277E+03
51 3.738388 0.224238 3.758913 0.3194281E+03
52 3.750255 -0.235904 -3.697153 0.3194319E+03
53 0.009581 0.004286 -0.039123 0.1943300E+04
54 -4.384020 3.749754 -0.978624 0.4432191E+00
55 3.891086 -4.551296 0.308054 0.4430343E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.147526 1.071987 1.344634 0.2934979E-01 0.1126717E+00 0.1597205E-01 0.1707943E+01 -0.2718341E+01 0.2679681E-01 -0.2542570E-01 0.1371106E-02
58 -2.866720 -0.191582 -0.188543 0.5566886E-02 0.2361858E-01 0.5798191E-03 0.5101681E+00 -0.2093314E+01 0.4438489E-02 -0.2972335E-02 0.1466154E-02
60 -0.514051 -0.512589 1.650198 0.8113207E-02 0.3177953E-01 0.7736574E-03 0.7103188E+00 -0.1402777E+01 0.6237155E-02 -0.4529427E-02 0.1707728E-02
61 -1.729378 -1.725952 1.745633 0.1236080E-01 0.6262199E-01 0.2608829E-02 0.7271615E+00 -0.1244219E+01 0.1233434E-01 -0.9013190E-02 0.3321153E-02
63 -0.495586 0.511888 -1.680705 0.9505344E-02 0.3793702E-01 0.1128334E-02 0.7747526E+00 -0.1428040E+01 0.7547496E-02 -0.5610736E-02 0.1936760E-02
66 -1.647079 0.487518 -0.558862 0.9668568E-02 0.3989414E-01 0.1220697E-02 0.7579508E+00 -0.1404229E+01 0.7908932E-02 -0.5844328E-02 0.2064604E-02
67 -1.670983 -0.512349 0.494029 0.8843279E-02 0.3509387E-01 0.9555113E-03 0.7425700E+00 -0.1416735E+01 0.6934798E-02 -0.5096128E-02 0.1838670E-02
69 -0.135842 0.149186 2.908973 0.5411588E-02 0.2234984E-01 0.5932113E-03 0.5142961E+00 -0.3858407E+01 0.4203909E-02 -0.2820357E-02 0.1383552E-02
70 0.135289 -0.119580 2.912535 0.5409671E-02 0.2234952E-01 0.5918118E-03 0.5140000E+00 -0.3743023E+01 0.4203572E-02 -0.2819764E-02 0.1383808E-02
72 -1.699516 1.722881 -1.733887 0.1255692E-01 0.6372102E-01 0.2715433E-02 0.7336165E+00 -0.1256738E+01 0.1256795E-01 -0.9205651E-02 0.3362302E-02
73 -0.152979 -0.179556 -2.855643 0.5711930E-02 0.2365325E-01 0.6160116E-03 0.5317332E+00 -0.2661531E+01 0.4466259E-02 -0.3019206E-02 0.1447053E-02
75 -1.250131 -2.161728 -1.193667 0.2930015E-01 0.1155973E+00 0.1876120E-01 0.1660027E+01 -0.4851941E+01 0.2726184E-01 -0.2562434E-01 0.1637500E-02
76 -1.230087 1.218472 2.127399 0.2738532E-01 0.1070118E+00 0.1627405E-01 0.1602180E+01 -0.5399143E+01 0.2497914E-01 -0.2320533E-01 0.1773811E-02
77 -0.136590 2.881855 0.150288 0.5897718E-02 0.2476026E-01 0.7218749E-03 0.5357942E+00 -0.3991720E+01 0.4679476E-02 -0.3168888E-02 0.1510588E-02
80 -1.046348 2.155526 1.361511 0.2945018E-01 0.1135505E+00 0.1573181E-01 0.1704396E+01 -0.2493945E+01 0.2698905E-01 -0.2559047E-01 0.1398585E-02
81 -0.476017 1.666615 -0.556707 0.9564930E-02 0.3902313E-01 0.1164237E-02 0.7610749E+00 -0.1401108E+01 0.7741335E-02 -0.5726888E-02 0.2014447E-02
82 0.221642 2.888127 -0.211939 0.5770016E-02 0.2448065E-01 0.6161470E-03 0.5224987E+00 -0.2024138E+01 0.4613072E-02 -0.3105980E-02 0.1507092E-02
86 -0.505349 -1.670894 0.495915 0.8934071E-02 0.3547889E-01 0.9759515E-03 0.7471230E+00 -0.1416022E+01 0.7017611E-02 -0.5165499E-02 0.1852112E-02
91 0.526932 -0.514960 -1.673767 0.9496286E-02 0.3792090E-01 0.1125787E-02 0.7738513E+00 -0.1426448E+01 0.7542864E-02 -0.5605503E-02 0.1937361E-02
93 0.194143 0.169857 -2.855333 0.5712135E-02 0.2365923E-01 0.6162440E-03 0.5316307E+00 -0.2662542E+01 0.4467287E-02 -0.3019767E-02 0.1447520E-02
95 0.530998 0.525457 1.652564 0.8066346E-02 0.3155295E-01 0.7618217E-03 0.7085458E+00 -0.1401566E+01 0.6190354E-02 -0.4492471E-02 0.1697883E-02
97 0.495030 -1.658430 -0.542528 0.9713105E-02 0.3969422E-01 0.1203492E-02 0.7676255E+00 -0.1400204E+01 0.7885299E-02 -0.5847043E-02 0.2038256E-02
99 1.675531 -0.483697 -0.548707 0.9619694E-02 0.3933579E-01 0.1184757E-02 0.7622442E+00 -0.1402634E+01 0.7805276E-02 -0.5776605E-02 0.2028671E-02
101 0.522176 1.680766 0.487918 0.8973165E-02 0.3564967E-01 0.9856617E-03 0.7489745E+00 -0.1416341E+01 0.7054140E-02 -0.5195864E-02 0.1858277E-02
105 1.236426 -1.193222 2.143660 0.2717039E-01 0.1060226E+00 0.1601218E-01 0.1596031E+01 -0.5510883E+01 0.2472107E-01 -0.2293649E-01 0.1784579E-02
108 1.686701 0.523303 0.503710 0.8833335E-02 0.3498131E-01 0.9502262E-03 0.7435637E+00 -0.1417665E+01 0.6914004E-02 -0.5082679E-02 0.1831325E-02
112 2.887952 0.190843 -0.161050 0.5496304E-02 0.2324011E-01 0.5675009E-03 0.5075664E+00 -0.2167118E+01 0.4364847E-02 -0.2919667E-02 0.1445180E-02
113 2.154818 -1.036765 1.383639 0.2948052E-01 0.1129687E+00 0.1574906E-01 0.1716118E+01 -0.2568574E+01 0.2690593E-01 -0.2556969E-01 0.1336241E-02
115 2.175228 1.263140 -1.185895 0.2957385E-01 0.1171382E+00 0.1928581E-01 0.1663775E+01 -0.4921353E+01 0.2764351E-01 -0.2600248E-01 0.1641032E-02
121 -1.190476 -1.248631 -2.193080 0.2897583E-01 0.1114950E+00 0.1708743E-01 0.1689472E+01 -0.3991925E+01 0.2643114E-01 -0.2498855E-01 0.1442594E-02
124 -0.206669 -2.877542 -0.193125 0.5792002E-02 0.2458065E-01 0.6201897E-03 0.5236820E+00 -0.2016998E+01 0.4633127E-02 -0.3121091E-02 0.1512036E-02
126 1.223127 1.245881 -2.192717 0.2893228E-01 0.1113741E+00 0.1705889E-01 0.1687072E+01 -0.4008688E+01 0.2639134E-01 -0.2493917E-01 0.1452171E-02
132 -2.147610 -1.265467 -1.190068 0.2956281E-01 0.1170005E+00 0.1921759E-01 0.1664696E+01 -0.4861095E+01 0.2761551E-01 -0.2598090E-01 0.1634615E-02
135 1.733297 1.747929 1.748954 0.1236241E-01 0.6260841E-01 0.2607809E-02 0.7274769E+00 -0.1244745E+01 0.1233249E-01 -0.9012882E-02 0.3319610E-02
137 1.275308 2.162532 -1.200294 0.2927972E-01 0.1155398E+00 0.1875542E-01 0.1658924E+01 -0.4883558E+01 0.2724295E-01 -0.2560096E-01 0.1641993E-02
140 0.152785 -2.868308 0.175828 0.5917742E-02 0.2490101E-01 0.7245336E-03 0.5357838E+00 -0.3761103E+01 0.4706067E-02 -0.3186881E-02 0.1519186E-02
150 1.040543 -2.135033 1.397198 0.2968821E-01 0.1146729E+00 0.1564636E-01 0.1710510E+01 -0.2348630E+01 0.2728504E-01 -0.2590185E-01 0.1383194E-02
151 1.732600 -1.722385 -1.708684 0.1251850E-01 0.6345216E-01 0.2693242E-02 0.7329715E+00 -0.1257464E+01 0.1251322E-01 -0.9163398E-02 0.3349820E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.955060 -0.867636 -1.995077 0.1467820E+00 0.5803789E+00 0.1151673E+01 0.4849419E+01 0.4160758E-01 0.2140007E+00 -0.2829066E+00 -0.6890594E-01
62 -2.764774 -0.550503 1.795077 0.1439252E+00 0.6089991E+00 0.1177638E+01 0.4472578E+01 0.8122703E-02 0.2149913E+00 -0.2777329E+00 -0.6274157E-01
64 -3.147950 0.053745 -3.187848 0.2539878E+00 0.9408328E+00 0.3530950E+01 0.7460859E+01 0.4538621E-02 0.4492813E+00 -0.6633544E+00 -0.2140731E+00
65 -1.757147 0.538523 -2.771871 0.1441125E+00 0.6110706E+00 0.1182906E+01 0.4467090E+01 0.8638381E-02 0.2155829E+00 -0.2783982E+00 -0.6281526E-01
68 -1.714988 0.539483 1.685513 0.4466376E-01 0.1713777E+00 0.7213020E-01 0.2260742E+01 0.1187199E-01 0.4470630E-01 -0.4656819E-01 -0.1861891E-02
71 -1.983035 0.867467 2.974807 0.1441681E+00 0.5715749E+00 0.1110504E+01 0.4778837E+01 0.3191567E-01 0.2090734E+00 -0.2752532E+00 -0.6617973E-01
74 -1.951258 -0.884246 -3.019353 0.1498849E+00 0.5891672E+00 0.1202433E+01 0.4946572E+01 0.4103741E-01 0.2196261E+00 -0.2919604E+00 -0.7233432E-01
78 -0.853282 2.978008 1.968804 0.1306121E+00 0.5228534E+00 0.9069457E+00 0.4431379E+01 0.3842688E-01 0.1836823E+00 -0.2366513E+00 -0.5296895E-01
84 -0.382887 -0.390692 -0.426352 0.1434882E+00 0.7850884E+00 0.1842246E+01 0.3451874E+01 0.2718135E-03 0.2437658E+00 -0.2912595E+00 -0.4749372E-01
87 -0.003217 0.017750 2.913767 0.5427010E-02 0.2201472E-01 0.6609144E-03 0.5246075E+00 0.4978858E+01 0.4150331E-02 -0.2796983E-02 0.1353348E-02
88 0.020815 -0.004761 -2.870019 0.5753510E-02 0.2323968E-01 0.7393300E-03 0.5477779E+00 0.2891959E+01 0.4403704E-02 -0.2997488E-02 0.1406216E-02
89 -1.695261 -1.701937 -0.538910 0.4941584E-01 0.1921636E+00 0.9308518E-01 0.2386267E+01 0.6688542E-02 0.5113367E-01 -0.5422644E-01 -0.3092771E-02
90 -0.388484 0.401505 0.347101 0.1394080E+00 0.7417811E+00 0.1676562E+01 0.3481905E+01 0.1055538E-01 0.2312473E+00 -0.2770494E+00 -0.4580205E-01
98 0.406692 -0.392322 0.350165 0.1384729E+00 0.7340612E+00 0.1645529E+01 0.3479274E+01 0.1227456E-01 0.2287602E+00 -0.2740051E+00 -0.4524490E-01
100 0.405070 0.396320 -0.426274 0.1434792E+00 0.7851947E+00 0.1841996E+01 0.3451045E+01 0.5715656E-03 0.2437717E+00 -0.2912447E+00 -0.4747304E-01
102 1.797146 -0.547107 -2.757083 0.1444323E+00 0.6123852E+00 0.1188592E+01 0.4473997E+01 0.8605246E-02 0.2162229E+00 -0.2793496E+00 -0.6312664E-01
103 0.553548 1.705216 -1.724930 0.5153999E-01 0.2013505E+00 0.1034043E+00 0.2442874E+01 0.9590646E-02 0.5405315E-01 -0.5776869E-01 -0.3715538E-02
104 1.724308 -0.520415 1.703240 0.4384645E-01 0.1680963E+00 0.6887313E-01 0.2235008E+01 0.1120895E-01 0.4367006E-01 -0.4531606E-01 -0.1646000E-02
106 -0.520482 1.716808 1.686025 0.4555272E-01 0.1743294E+00 0.7551444E-01 0.2296676E+01 0.1724678E-01 0.4573732E-01 -0.4789229E-01 -0.2154976E-02
109 1.991015 2.980044 -0.864689 0.1400370E+00 0.5534566E+00 0.1041214E+01 0.4701836E+01 0.3093265E-01 0.2006704E+00 -0.2629766E+00 -0.6230622E-01
110 1.718011 1.706188 -0.538000 0.4949294E-01 0.1924587E+00 0.9342912E-01 0.2388807E+01 0.6810629E-02 0.5123256E-01 -0.5435045E-01 -0.3117889E-02
111 2.730841 -1.750374 -0.518587 0.1652934E+00 0.7096021E+00 0.1591534E+01 0.4834567E+01 0.2647546E-01 0.2612095E+00 -0.3450184E+00 -0.8380895E-01
114 2.988134 -0.837943 2.004662 0.1424771E+00 0.5677994E+00 0.1091380E+01 0.4716937E+01 0.4247061E-01 0.2062280E+00 -0.2705061E+00 -0.6427814E-01
116 2.756526 -0.541176 -1.774338 0.1225943E+00 0.5100441E+00 0.8246820E+00 0.4087481E+01 0.1705137E-01 0.1718739E+00 -0.2162367E+00 -0.4436282E-01
117 1.712049 0.540344 -1.723734 0.5270569E-01 0.2065232E+00 0.1094386E+00 0.2472143E+01 0.9259791E-02 0.5569365E-01 -0.5975650E-01 -0.4062855E-02
118 -3.167596 -3.168833 0.057091 0.2537230E+00 0.9311939E+00 0.3497305E+01 0.7524993E+01 0.1371196E-02 0.4471668E+00 -0.6615351E+00 -0.2143683E+00
119 -2.967407 -1.967963 -0.863040 0.1408673E+00 0.5547062E+00 0.1051289E+01 0.4737697E+01 0.3179224E-01 0.2019523E+00 -0.2652280E+00 -0.6327574E-01
120 -2.753785 -1.782836 0.559986 0.1431037E+00 0.6071697E+00 0.1167905E+01 0.4443458E+01 0.8615246E-02 0.2136088E+00 -0.2754252E+00 -0.6181640E-01
122 -2.983918 0.864713 1.971460 0.1420016E+00 0.5664386E+00 0.1084454E+01 0.4702000E+01 0.4335466E-01 0.2053812E+00 -0.2691527E+00 -0.6377155E-01
123 -0.854028 -2.984016 -1.978765 0.1478226E+00 0.5842870E+00 0.1169984E+01 0.4874033E+01 0.4058122E-01 0.2160409E+00 -0.2860101E+00 -0.6996918E-01
125 -1.777324 -2.753071 0.560900 0.1413525E+00 0.5972628E+00 0.1131601E+01 0.4425409E+01 0.9224147E-02 0.2096743E+00 -0.2700329E+00 -0.6035862E-01
127 0.564249 -1.793105 -2.750467 0.1412150E+00 0.5983293E+00 0.1132340E+01 0.4410361E+01 0.9247719E-02 0.2096736E+00 -0.2697648E+00 -0.6009124E-01
128 -1.680364 -0.542554 -1.730707 0.5282076E-01 0.2070256E+00 0.1100456E+00 0.2475124E+01 0.9289986E-02 0.5585485E-01 -0.5995330E-01 -0.4098448E-02
130 -0.570223 -1.773125 2.786213 0.1494690E+00 0.6334337E+00 0.1283707E+01 0.4579632E+01 0.8661277E-02 0.2264428E+00 -0.2945272E+00 -0.6808441E-01
131 -0.522709 -1.706859 -1.717432 0.5179832E-01 0.2025018E+00 0.1047197E+00 0.2449310E+01 0.8959205E-02 0.5441654E-01 -0.5820763E-01 -0.3791089E-02
133 0.891508 1.979828 -3.011065 0.1421644E+00 0.5612618E+00 0.1075320E+01 0.4754438E+01 0.3416551E-01 0.2047305E+00 -0.2691455E+00 -0.6441502E-01
136 0.568486 1.801426 2.779729 0.1497701E+00 0.6347414E+00 0.1289800E+01 0.4585549E+01 0.8752007E-02 0.2270668E+00 -0.2954483E+00 -0.6838145E-01
138 0.562009 2.767476 1.789267 0.1449412E+00 0.6132563E+00 0.1194004E+01 0.4493911E+01 0.8036330E-02 0.2170393E+00 -0.2807646E+00 -0.6372526E-01
139 1.955190 -2.925721 0.879202 0.1582913E+00 0.6320148E+00 0.1371254E+01 0.5050268E+01 0.4557643E-01 0.2383293E+00 -0.3186549E+00 -0.8032561E-01
141 1.759053 -2.716157 -0.519352 0.1566450E+00 0.6640722E+00 0.1407693E+01 0.4723443E+01 0.1944863E-01 0.2413748E+00 -0.3167316E+00 -0.7535678E-01
142 3.160115 -3.151558 -0.014814 0.1740091E+00 0.6835974E+00 0.1684372E+01 0.5467214E+01 0.1225197E+00 0.2696568E+00 -0.3684142E+00 -0.9875744E-01
143 3.190854 0.077987 3.210676 0.2551859E+00 0.9271675E+00 0.3516330E+01 0.7630436E+01 0.2015640E-02 0.4493068E+00 -0.6668217E+00 -0.2175149E+00
144 2.992440 1.970581 -0.854286 0.1412763E+00 0.5566560E+00 0.1058513E+01 0.4743966E+01 0.3250712E-01 0.2028075E+00 -0.2664511E+00 -0.6364355E-01
145 -1.742858 2.730544 -0.552903 0.1566532E+00 0.6634063E+00 0.1408381E+01 0.4728598E+01 0.1619944E-01 0.2412753E+00 -0.3166990E+00 -0.7542371E-01
146 -2.719457 0.538727 -1.793233 0.1229436E+00 0.5127829E+00 0.8319776E+00 0.4084975E+01 0.1738823E-01 0.1727432E+00 -0.2172907E+00 -0.4454749E-01
147 -3.195369 -0.043517 3.180250 0.2550289E+00 0.9283279E+00 0.3516706E+01 0.7613084E+01 0.2022733E-02 0.4491979E+00 -0.6663139E+00 -0.2171159E+00
148 -1.948847 2.948572 0.842048 0.1603986E+00 0.6373162E+00 0.1396124E+01 0.5119872E+01 0.3219690E-01 0.2421768E+00 -0.3250245E+00 -0.8284771E-01
149 -0.525787 2.754193 -1.791120 0.1335632E+00 0.5598153E+00 0.9995380E+00 0.4295824E+01 0.1517679E-01 0.1935054E+00 -0.2470569E+00 -0.5355156E-01
152 1.691147 -1.670613 0.517484 0.6646765E-01 0.2548674E+00 0.1822465E+00 0.2948828E+01 0.8096037E-02 0.7379290E-01 -0.8386895E-01 -0.1007605E-01
153 1.798382 0.577615 2.790861 0.1412318E+00 0.5995242E+00 0.1137947E+01 0.4402445E+01 0.8588084E-02 0.2098945E+00 -0.2699080E+00 -0.6001350E-01
154 1.991984 0.875294 -3.012242 0.1500366E+00 0.5900487E+00 0.1205361E+01 0.4947520E+01 0.4143604E-01 0.2199780E+00 -0.2924439E+00 -0.7246585E-01
155 2.769734 0.573883 1.816990 0.1436671E+00 0.6073819E+00 0.1171992E+01 0.4471092E+01 0.8052800E-02 0.2143828E+00 -0.2769202E+00 -0.6253735E-01
156 2.988461 0.864031 -1.980342 0.1464589E+00 0.5789053E+00 0.1145999E+01 0.4843937E+01 0.4079132E-01 0.2133251E+00 -0.2819238E+00 -0.6859874E-01
157 1.790367 2.764708 0.554030 0.1411526E+00 0.5961012E+00 0.1127881E+01 0.4423586E+01 0.9362458E-02 0.2092212E+00 -0.2694172E+00 -0.6019594E-01
158 3.184835 3.177521 0.059731 0.2537417E+00 0.9314117E+00 0.3498279E+01 0.7524159E+01 0.1386012E-02 0.4472390E+00 -0.6616251E+00 -0.2143861E+00
159 3.189526 -0.062579 -3.168601 0.2540867E+00 0.9410239E+00 0.3533357E+01 0.7464186E+01 0.4678831E-02 0.4495030E+00 -0.6637501E+00 -0.2142471E+00
160 -2.705779 1.760880 -0.547378 0.1651776E+00 0.7087184E+00 0.1601249E+01 0.4834941E+01 0.1553538E-01 0.2608952E+00 -0.3446108E+00 -0.8371562E-01
161 -1.799556 -0.546993 2.775720 0.1411008E+00 0.5988627E+00 0.1135356E+01 0.4400498E+01 0.7953411E-02 0.2096143E+00 -0.2695130E+00 -0.5989868E-01
162 -0.851666 -1.988503 -3.004340 0.1423300E+00 0.5619842E+00 0.1077956E+01 0.4757548E+01 0.3471431E-01 0.2050668E+00 -0.2696376E+00 -0.6457076E-01
163 0.082828 -3.190528 -3.159700 0.2540523E+00 0.9384261E+00 0.3524643E+01 0.7483157E+01 0.3447954E-02 0.4490039E+00 -0.6634013E+00 -0.2143974E+00
164 0.050665 -2.881767 0.070602 0.5929388E-02 0.2440329E-01 0.8175607E-03 0.5485058E+00 0.3274044E+01 0.4624938E-02 -0.3149053E-02 0.1475885E-02
165 -0.068022 -3.163676 3.200925 0.2551129E+00 0.9290215E+00 0.3520929E+01 0.7611580E+01 0.2026344E-02 0.4494753E+00 -0.6666953E+00 -0.2172199E+00
166 0.554098 -2.753571 -1.767207 0.1338868E+00 0.5609015E+00 0.1004538E+01 0.4304831E+01 0.1537027E-01 0.1940913E+00 -0.2479573E+00 -0.5386597E-01
167 -0.558161 -2.747642 1.806239 0.1444755E+00 0.6106584E+00 0.1184395E+01 0.4488887E+01 0.8142465E-02 0.2159921E+00 -0.2793196E+00 -0.6332749E-01
168 0.885884 2.980903 -1.991759 0.1481208E+00 0.5857109E+00 0.1175592E+01 0.4878539E+01 0.4083431E-01 0.2166774E+00 -0.2869271E+00 -0.7024966E-01
169 2.952229 -1.928538 0.884997 0.1496444E+00 0.5885161E+00 0.1191434E+01 0.4938808E+01 0.3777604E-01 0.2191930E+00 -0.2912570E+00 -0.7206399E-01
170 3.865019 -4.369517 0.195947 0.3270689E+00 -0.1813568E+01 0.6361107E+01 -0.5899447E+01 0.2466695E-02 0.1435324E+00 -0.7404568E+00 -0.5969244E+00
171 -0.851074 1.984618 2.975015 0.1438677E+00 0.5710086E+00 0.1105849E+01 0.4766973E+01 0.3340119E-01 0.2085841E+00 -0.2744160E+00 -0.6583190E-01
172 0.846145 -1.954496 2.996960 0.1433345E+00 0.5687206E+00 0.1096299E+01 0.4756621E+01 0.3270966E-01 0.2075030E+00 -0.2728258E+00 -0.6532280E-01
173 2.767386 1.795884 0.570297 0.1430903E+00 0.6073458E+00 0.1167830E+01 0.4441475E+01 0.8769094E-02 0.2136206E+00 -0.2754048E+00 -0.6178416E-01
174 -2.944010 1.953141 0.846963 0.1500179E+00 0.5894829E+00 0.1196001E+01 0.4951235E+01 0.3509126E-01 0.2198583E+00 -0.2923460E+00 -0.7248761E-01
175 -1.676145 1.691046 0.498925 0.6317802E-01 0.2412696E+00 0.1610788E+00 0.2862336E+01 0.8667718E-02 0.6898637E-01 -0.7765534E-01 -0.8668974E-02
176 -0.525065 1.784881 -2.765913 0.1415301E+00 0.5995481E+00 0.1137545E+01 0.4417779E+01 0.8946941E-02 0.2102860E+00 -0.2706849E+00 -0.6039894E-01
177 -0.041497 3.179681 -3.182317 0.2540706E+00 0.9380955E+00 0.3524177E+01 0.7486696E+01 0.3621894E-02 0.4489841E+00 -0.6634443E+00 -0.2144602E+00
178 -0.039798 2.893370 0.051913 0.5907350E-02 0.2429709E-01 0.8084300E-03 0.5474950E+00 0.3507837E+01 0.4603787E-02 -0.3133302E-02 0.1470485E-02
179 0.060487 3.194841 3.175513 0.2549925E+00 0.9299355E+00 0.3521208E+01 0.7598118E+01 0.2324994E-02 0.4493959E+00 -0.6663079E+00 -0.2169120E+00
180 0.855793 -2.955769 1.998077 0.1318385E+00 0.5288455E+00 0.9264375E+00 0.4449948E+01 0.3764537E-01 0.1861965E+00 -0.2401817E+00 -0.5398516E-01
181 0.528732 -1.699435 1.700781 0.4505317E-01 0.1724009E+00 0.7362396E-01 0.2280075E+01 0.1843427E-01 0.4511212E-01 -0.4712400E-01 -0.2011885E-02
182 -3.160236 3.150969 -0.098444 0.1748423E+00 0.6914026E+00 0.1709069E+01 0.5448701E+01 0.1153770E+00 0.2722024E+00 -0.3715541E+00 -0.9935171E-01
183 -1.966885 -2.977362 -0.859763 0.1403513E+00 0.5547787E+00 0.1046464E+01 0.4708195E+01 0.3134075E-01 0.2012967E+00 -0.2638987E+00 -0.6260202E-01
184 1.978964 -0.835139 2.999628 0.1443535E+00 0.5722523E+00 0.1113145E+01 0.4783415E+01 0.3194446E-01 0.2094304E+00 -0.2757977E+00 -0.6636732E-01
185 -4.243710 3.752741 -0.815943 0.3274719E+00 -0.1822617E+01 0.6401470E+01 -0.5882217E+01 0.2287929E-02 0.1429400E+00 -0.7415343E+00 -0.5985943E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.314613 -0.041570 -0.027429 0.4964748E-02 0.2099663E-01 0.2115905E-03 0.4741971E+00 -0.3157251E+00 0.3914294E-02 -0.2579431E-02 0.1334863E-02
79 0.045079 2.312361 -0.029854 0.5062797E-02 0.2131578E-01 0.2119448E-03 0.4825727E+00 -0.3066441E+00 0.3981231E-02 -0.2633516E-02 0.1347715E-02
83 0.018115 -0.003826 -2.334650 0.5123236E-02 0.2120095E-01 0.2204889E-03 0.4948783E+00 -0.2526367E+00 0.3970654E-02 -0.2641070E-02 0.1329584E-02
85 -1.070664 -1.064552 1.096363 0.4961094E-02 0.1937743E-01 0.1330457E-03 0.5131914E+00 -0.7024921E-01 0.3643920E-02 -0.2443481E-02 0.1200439E-02
92 0.007984 0.008194 2.276466 0.4519313E-02 0.1836294E-01 0.1487540E-03 0.4635804E+00 -0.2480673E+00 0.3415186E-02 -0.2239636E-02 0.1175549E-02
94 -1.063098 1.084385 -1.124273 0.5417468E-02 0.2185333E-01 0.1676304E-03 0.5269339E+00 -0.1880597E+00 0.4122024E-02 -0.2780716E-02 0.1341308E-02
96 1.094792 -1.077853 -1.112001 0.5445467E-02 0.2182135E-01 0.1671351E-03 0.5322596E+00 -0.1900605E+00 0.4120834E-02 -0.2786331E-02 0.1334503E-02
107 2.343535 0.049858 -0.013695 0.4926046E-02 0.2074297E-01 0.2086383E-03 0.4737759E+00 -0.3070234E+00 0.3866642E-02 -0.2547541E-02 0.1319101E-02
129 -0.031205 -2.303644 -0.011313 0.5091862E-02 0.2146199E-01 0.2154639E-03 0.4838799E+00 -0.3036911E+00 0.4009708E-02 -0.2653918E-02 0.1355790E-02
134 1.083161 1.077032 1.100202 0.4964945E-02 0.1934734E-01 0.1326767E-03 0.5146548E+00 -0.8650862E-01 0.3639440E-02 -0.2442045E-02 0.1197395E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 181 1 13 2.429407 2.429949 27
2 130 1 24 1.912148 1.912529 26
3 167 1 26 1.926501 1.926857 23
4 172 1 33 1.940989 1.941623 23
5 180 1 39 1.971826 1.972180 25
6 165 1 41 1.720756 1.720759 20
7 131 2 14 2.367602 2.368235 27
8 127 2 21 1.935356 1.935755 25
9 166 2 28 1.957200 1.957551 23
10 162 2 36 1.943963 1.944588 27
11 123 2 37 1.929782 1.930398 23
12 163 2 42 1.722067 1.722070 23
13 103 3 15 2.369714 2.370347 27
14 176 3 23 1.934511 1.934914 27
15 149 3 25 1.958111 1.958491 25
16 133 3 34 1.944418 1.945042 25
17 168 3 40 1.928934 1.929549 23
18 177 3 43 1.722044 1.722049 22
19 106 4 16 2.424822 2.425362 27
20 136 4 22 1.911344 1.911724 26
21 138 4 27 1.925155 1.925509 23
22 171 4 35 1.939568 1.940198 23
23 78 4 38 1.975996 1.976350 27
24 179 4 44 1.720906 1.720911 22
25 152 5 13 2.257967 2.258731 27
26 111 5 18 1.873689 1.874243 24
27 141 5 28 1.895741 1.896188 23
28 169 5 29 1.926586 1.927296 23
29 139 5 39 1.903447 1.904211 23
30 142 5 45 1.861340 1.863444 23
31 110 6 15 2.386842 2.387516 27
32 173 6 20 1.929534 1.929883 23
33 157 6 27 1.935368 1.935723 23
34 144 6 31 1.947713 1.948332 23
35 109 6 40 1.950998 1.951650 25
36 158 6 46 1.722710 1.722714 22
37 175 7 16 2.280724 2.281287 29
38 160 7 19 1.874171 1.874724 23
39 145 7 25 1.895748 1.896208 23
40 174 7 32 1.925452 1.926158 23
41 148 7 38 1.897945 1.898688 23
42 182 7 47 1.858399 1.860211 23
43 89 8 14 2.387470 2.388181 30
44 120 8 17 1.929567 1.929918 23
45 125 8 26 1.934757 1.935159 25
46 119 8 30 1.948945 1.949600 25
47 183 8 37 1.950102 1.950723 23
48 118 8 48 1.722739 1.722745 23
49 128 9 14 2.358958 2.359629 27
50 146 9 19 1.991644 1.991967 23
51 65 9 23 1.927224 1.927656 26
52 57 9 30 1.932590 1.933221 23
53 74 9 36 1.923816 1.924406 28
54 64 9 49 1.722081 1.722083 21
55 68 10 16 2.432562 2.433101 27
56 62 10 17 1.927724 1.928082 23
57 161 10 24 1.934550 1.934885 23
58 122 10 32 1.943467 1.943883 23
59 71 10 35 1.938789 1.939446 26
60 147 10 50 1.720874 1.720876 20
61 104 11 13 2.440668 2.441185 27
62 155 11 20 1.928498 1.928853 23
63 153 11 22 1.934168 1.934554 26
64 114 11 29 1.942298 1.942751 25
65 184 11 33 1.938225 1.938843 23
66 143 11 51 1.720671 1.720675 22
67 117 12 15 2.359926 2.360596 27
68 116 12 18 1.993245 1.993596 26
69 102 12 21 1.926343 1.926776 25
70 156 12 31 1.933476 1.934105 23
71 154 12 34 1.923369 1.923958 24
72 159 12 52 1.721932 1.721935 20
73 98 13 53 1.653144 1.653183 23
74 84 14 53 1.638149 1.638150 23
75 100 15 53 1.638148 1.638150 22
76 90 16 53 1.650640 1.650671 27
77 88 21 23 3.236187 3.245772 35
78 87 22 24 3.258406 3.266898 35
79 178 25 27 3.208096 3.219315 35
80 164 26 28 3.206224 3.216997 35
81 170 45 55 0.981859 0.982140 18
82 185 47 54 0.981393 0.981669 18

Timing

Factor
Cpu 61709.18
System 462.24
Elapsed 63205.45


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