GENERAL INFO

Title: /PMoW P01Mo04W05O31-2H-iso-24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115183
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo4O31PW5
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: -1
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.05
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.82

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 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -299.5388 eV
Kinetic Energy 310.7944 eV
Coulomb (Steric+OrbInt) Energy -79.6459 eV
XC Energy -277.9043 eV
Solvation -2.6562 eV
Total Bonding Energy -348.9506 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060024
Orthogonalized Fragments: 0.00049183838535
SCF: 0.00027357873539

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.02407076 7.05947333 6.07469564 9.53073729

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.87693791 -29.18199432 -0.65124051 -7.13115222 11.59742136 31.00809013

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.426740 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.400 40.353 196.373 285.125
Internal Energy (kcal.mol-1): 0.889 0.889 110.170 111.948
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.445 180.407
G (kJ.mol-1 // kcal.mol-1) -33553.4 // -8019.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.652199 -2.780636 2.148753
W -0.803754 3.636670 -0.580928
W 3.440949 0.598980 0.374524
W -2.134336 -1.984836 0.269986
W 2.148719 3.377183 1.801830
O -3.012376 -3.287777 -0.461711
O 1.932961 1.566064 -3.923810
O 2.731871 4.938498 2.220982
O -0.120129 -0.912656 0.650276
O -1.269372 1.007234 1.949002
O -0.393572 1.355947 -0.459940
O 1.270549 1.082795 1.418533
O 0.371491 0.829808 4.376766
O -2.364415 -0.563357 -1.078357
O 2.180377 -3.181858 -2.138342
O 1.142235 -0.571025 -2.176242
O 5.092372 0.484677 -0.092738
O 2.760406 -1.002873 -0.146456
O -2.020104 3.670154 0.869041
O 1.405398 -1.322269 3.064054
O 0.696659 3.745559 0.651174
O -0.935907 5.245232 -1.148536
O 2.583272 1.431065 -1.203307
O -3.262231 -1.338222 1.410407
O -0.386151 -2.733622 -1.169538
O -3.529257 0.820818 -3.259103
O -0.740681 0.902623 -3.201455
O 2.262356 2.450906 3.405976
O 1.606383 -3.176267 0.664946
O -2.232060 2.751373 -1.645710
O 3.529903 0.299036 2.257261
O 3.000099 0.126226 4.976581
O 3.512851 2.641257 0.874553
O -1.114726 -3.037834 1.659110
O 0.449363 3.088145 -2.074734
O 0.963310 -4.108527 3.196101
Mo 1.163597 1.374249 -2.410358
Mo 2.067836 0.440173 3.592376
Mo 1.288558 -2.126670 -1.123159
Mo -2.219341 0.946935 -2.165046
P -0.209676 0.660148 0.968663
H -2.494427 4.505980 1.063431
H 0.368902 0.748493 5.356844

Total CPs

Type CP Number
3,-3 43
3,+1 19
3,-1 59
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.652199 -2.780636 2.148753 0.4361415E+07
2 -0.803754 3.636670 -0.580928 0.4361414E+07
3 3.440949 0.598980 0.374524 0.4361414E+07
4 -2.134336 -1.984836 0.269986 0.4361414E+07
5 2.148719 3.377183 1.801830 0.4361415E+07
6 -3.012376 -3.287777 -0.461711 0.3193838E+03
7 1.932961 1.566064 -3.923810 0.3195998E+03
8 2.731871 4.938498 2.220982 0.3194446E+03
9 -0.120129 -0.912656 0.650276 0.3188063E+03
10 -1.269372 1.007234 1.949002 0.3190742E+03
11 -0.393572 1.355947 -0.459940 0.3187869E+03
12 1.270549 1.082795 1.418533 0.3187765E+03
13 0.371491 0.829808 4.376766 0.3189081E+03
14 -2.364415 -0.563357 -1.078357 0.3188614E+03
15 2.180377 -3.181858 -2.138342 0.3195599E+03
16 1.142235 -0.571025 -2.176242 0.3190057E+03
17 5.092372 0.484677 -0.092738 0.3194431E+03
18 2.760406 -1.002873 -0.146456 0.3190206E+03
19 -2.020104 3.670154 0.869041 0.3187558E+03
20 1.405398 -1.322269 3.064054 0.3188581E+03
21 0.696659 3.745559 0.651174 0.3187981E+03
22 -0.935907 5.245232 -1.148536 0.3195010E+03
23 2.583272 1.431065 -1.203307 0.3189876E+03
24 -3.262231 -1.338222 1.410407 0.3194132E+03
25 -0.386151 -2.733622 -1.169538 0.3193124E+03
26 -3.529257 0.820818 -3.259103 0.3195751E+03
27 -0.740681 0.902623 -3.201455 0.3192119E+03
28 2.262356 2.450906 3.405976 0.3190506E+03
29 1.606383 -3.176267 0.664946 0.3190991E+03
30 -2.232060 2.751373 -1.645710 0.3190642E+03
31 3.529903 0.299036 2.257261 0.3190595E+03
32 3.000099 0.126226 4.976581 0.3196601E+03
33 3.512851 2.641257 0.874553 0.3190999E+03
34 -1.114726 -3.037834 1.659110 0.3189709E+03
35 0.449363 3.088145 -2.074734 0.3190971E+03
36 0.963310 -4.108527 3.196101 0.3194375E+03
37 1.163597 1.374249 -2.410358 0.1240647E+06
38 2.067836 0.440173 3.592376 0.1240647E+06
39 1.288558 -2.126670 -1.123159 0.1240646E+06
40 -2.219341 0.946935 -2.165046 0.1240650E+06
41 -0.209676 0.660148 0.968663 0.2439648E+04
42 -2.494427 4.505980 1.063431 0.4513107E+00
43 0.368902 0.748493 5.356844 0.4524560E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.384527 1.778243 -1.178379 0.2613592E-01 0.1025622E+00 0.1292329E-01 0.1546520E+01 -0.2614207E+01 0.2370264E-01 -0.2176473E-01 0.1937915E-02
48 -1.236278 2.313037 0.883276 0.6974101E-02 0.2937059E-01 0.7545827E-03 0.5972840E+00 -0.1557007E+01 0.5626039E-02 -0.3909431E-02 0.1716608E-02
50 0.189999 0.816594 2.835245 0.6837103E-02 0.2962955E-01 0.7459987E-03 0.5728069E+00 -0.1513238E+01 0.5645426E-02 -0.3883464E-02 0.1761962E-02
52 0.819414 -0.439483 1.927441 0.9536885E-02 0.4072940E-01 0.1323071E-02 0.7256314E+00 -0.1440204E+01 0.8019672E-02 -0.5856994E-02 0.2162678E-02
54 -0.428120 1.158545 -1.815672 0.1962215E-01 0.7103115E-01 0.6278629E-02 0.1384869E+01 -0.2764752E+01 0.1593723E-01 -0.1411667E-01 0.1820560E-02
57 -0.403455 -1.984223 1.259790 0.2878709E-01 0.1134841E+00 0.1773906E-01 0.1641879E+01 -0.4340931E+01 0.2667765E-01 -0.2498427E-01 0.1693377E-02
60 0.209792 1.961576 -1.386155 0.2875746E-01 0.1155567E+00 0.1685198E-01 0.1609665E+01 -0.2825095E+01 0.2700977E-01 -0.2513036E-01 0.1879412E-02
61 0.448143 2.244053 0.644663 0.1082216E-01 0.4709945E-01 0.1764707E-02 0.7746770E+00 -0.1436004E+01 0.9370194E-02 -0.6965526E-02 0.2404668E-02
63 0.382697 -0.123354 -0.772348 0.7141094E-02 0.2898398E-01 0.6348502E-03 0.6295977E+00 -0.1388849E+01 0.5591006E-02 -0.3936019E-02 0.1654988E-02
65 2.036565 -0.982046 1.452983 0.4071587E-02 0.1649457E-01 0.2517548E-03 0.4337222E+00 -0.1589532E+01 0.3047181E-02 -0.1970719E-02 0.1076462E-02
73 -1.195355 -0.040054 -0.261600 0.1076042E-01 0.4685196E-01 0.1771874E-02 0.7713789E+00 -0.1449870E+01 0.9314519E-02 -0.6916048E-02 0.2398471E-02
76 2.117806 -0.040365 -1.142878 0.1162795E-01 0.5727808E-01 0.2222408E-02 0.7180093E+00 -0.1273279E+01 0.1125994E-01 -0.8200356E-02 0.3059582E-02
77 -0.575471 -1.835690 -0.181039 0.2397138E-01 0.9052967E-01 0.1020235E-01 0.1516971E+01 -0.2608747E+01 0.2081040E-01 -0.1898838E-01 0.1822019E-02
80 1.415233 -0.338801 0.489434 0.7801931E-02 0.3243523E-01 0.7973337E-03 0.6520283E+00 -0.1391441E+01 0.6287066E-02 -0.4465326E-02 0.1821740E-02
81 1.268746 1.230345 -0.246860 0.7883800E-02 0.3244299E-01 0.7792688E-03 0.6633126E+00 -0.1368580E+01 0.6303826E-02 -0.4496903E-02 0.1806923E-02
85 1.776132 1.620397 2.475920 0.2637371E-01 0.1040154E+00 0.1483064E-01 0.1548107E+01 -0.4185792E+01 0.2404535E-01 -0.2208686E-01 0.1958490E-02
89 2.306077 0.666479 1.988139 0.2887997E-01 0.1183155E+00 0.2000129E-01 0.1583311E+01 -0.6392365E+01 0.2752467E-01 -0.2547048E-01 0.2054198E-02
97 0.748774 -1.981357 0.433643 0.1871903E-01 0.6559140E-01 0.4725004E-02 0.1386453E+01 -0.2055666E+01 0.1472104E-01 -0.1304424E-01 0.1676807E-02
101 2.412207 1.743781 1.103897 0.2194798E-01 0.7724473E-01 0.7177958E-02 0.1534859E+01 -0.2423625E+01 0.1781411E-01 -0.1631704E-01 0.1497069E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.291623 1.149592 -1.270380 0.3343430E-01 0.1335613E+00 0.3899027E-01 0.1790275E+01 0.7711062E-01 0.3222318E-01 -0.3105605E-01 0.1167130E-02
46 -1.592472 2.360764 1.356643 0.8287920E-02 0.3489374E-01 0.2209753E-02 0.6703087E+00 0.2269273E+00 0.6790189E-02 -0.4856943E-02 0.1933246E-02
47 -1.547432 3.146223 -1.141576 0.1270684E+00 0.4901135E+00 0.8280457E+00 0.4515569E+01 0.1693462E-01 0.1738998E+00 -0.2252712E+00 -0.5137143E-01
49 -1.102351 -1.405689 0.466538 0.5934508E-01 0.2213442E+00 0.1393842E+00 0.2810948E+01 0.2274087E-01 0.6281517E-01 -0.7029428E-01 -0.7479109E-02
51 -0.643696 0.802403 1.370687 0.2360989E+00 0.1138039E+01 0.4034287E+01 0.5461089E+01 0.3457103E-02 0.4486288E+00 -0.6127478E+00 -0.1641190E+00
53 -0.392378 0.888225 3.156097 0.8725345E-02 0.3727482E-01 0.2565047E-02 0.6836523E+00 0.1610870E+00 0.7274263E-02 -0.5229820E-02 0.2044443E-02
55 -0.281042 0.937949 0.391640 0.1842416E+00 0.5568434E+00 0.1611203E+01 0.7382319E+01 0.1192996E-01 0.2640904E+00 -0.3889699E+00 -0.1248795E+00
56 0.158956 1.128085 -2.795586 0.8684274E-01 0.3434590E+00 0.3596268E+00 0.3416862E+01 0.1260584E-01 0.1061412E+00 -0.1264176E+00 -0.2027642E-01
58 0.249285 -1.799360 1.394362 0.3660571E-01 0.1376436E+00 0.4337173E-01 0.2020405E+01 0.1050032E+00 0.3452793E-01 -0.3464495E-01 -0.1170262E-03
59 0.371964 1.355772 -1.395559 0.3634561E-01 0.1437106E+00 0.4701716E-01 0.1912249E+01 0.1119287E+00 0.3540220E-01 -0.3487675E-01 0.5254502E-03
62 0.770315 2.271063 -2.216316 0.1554570E+00 0.5959536E+00 0.1258609E+01 0.5196983E+01 0.4869768E-01 0.2283740E+00 -0.3077596E+00 -0.7938557E-01
64 1.371404 3.564007 1.187319 0.1567238E+00 0.6732757E+00 0.1434810E+01 0.4662783E+01 0.1511590E-01 0.2430184E+00 -0.3177179E+00 -0.7469946E-01
66 0.562192 -1.494220 -0.214929 0.3072336E-01 0.1211532E+00 0.3121005E-01 0.1714192E+01 0.1870171E+00 0.2884554E-01 -0.2740276E-01 0.1442776E-02
67 2.049867 -1.531226 -0.607708 0.8960068E-01 0.3771530E+00 0.4128758E+00 0.3278042E+01 0.4025596E-01 0.1143723E+00 -0.1344563E+00 -0.2008405E-01
68 2.973841 1.037633 -0.455769 0.1266196E+00 0.5237491E+00 0.8810089E+00 0.4200728E+01 0.3005942E-01 0.1789635E+00 -0.2269897E+00 -0.4802621E-01
69 2.306584 0.842789 0.897122 0.4194556E-01 0.1584953E+00 0.6122100E-01 0.2201608E+01 0.5286177E-01 0.4095525E-01 -0.4228666E-01 -0.1331416E-02
71 3.451506 1.670048 0.647061 0.9396374E-01 0.3802172E+00 0.4401473E+00 0.3519777E+01 0.2425983E-01 0.1191312E+00 -0.1432081E+00 -0.2407690E-01
72 -2.212072 1.898580 -1.879038 0.1575499E+00 0.6092935E+00 0.1310313E+01 0.5197766E+01 0.4537092E-01 0.2335058E+00 -0.3146882E+00 -0.8118242E-01
74 -1.425928 0.926753 -2.705887 0.1896032E+00 0.7057024E+00 0.1902501E+01 0.6110372E+01 0.5455963E-01 0.2972881E+00 -0.4181505E+00 -0.1208625E+00
75 -1.209448 -2.358968 -0.469738 0.4857797E-01 0.1851317E+00 0.9177462E-01 0.2407306E+01 0.4774204E-01 0.4942481E-01 -0.5256670E-01 -0.3141889E-02
78 -0.170036 0.027492 0.839420 0.1815875E+00 0.5269556E+00 0.1500167E+01 0.7614635E+01 0.1609648E-01 0.2550165E+00 -0.3782942E+00 -0.1232776E+00
79 1.213144 -1.292249 -1.664062 0.1503290E+00 0.6250999E+00 0.1261564E+01 0.4685277E+01 0.2192184E-01 0.2262152E+00 -0.2961555E+00 -0.6994026E-01
82 1.146452 0.351220 -2.271751 0.1252392E+00 0.5232743E+00 0.8522587E+00 0.4128424E+01 0.1535038E-01 0.1772248E+00 -0.2236310E+00 -0.4640623E-01
84 1.669813 2.199452 1.601271 0.3930989E-01 0.1481121E+00 0.5193891E-01 0.2114424E+01 0.5420765E-01 0.3773419E-01 -0.3844034E-01 -0.7061519E-03
86 3.061811 -0.253425 0.088296 0.1916018E+00 0.7995466E+00 0.2150306E+01 0.5488267E+01 0.3429536E-01 0.3160963E+00 -0.4323060E+00 -0.1162097E+00
87 2.820401 0.373007 2.869222 0.1212990E+00 0.4903436E+00 0.7670925E+00 0.4177098E+01 0.4833635E-01 0.1670661E+00 -0.2115464E+00 -0.4448024E-01
88 2.568666 0.272678 4.333274 0.2514535E+00 0.9200777E+00 0.3463688E+01 0.7502709E+01 0.1915836E-02 0.4409744E+00 -0.6519294E+00 -0.2109550E+00
90 3.470285 0.447809 1.378816 0.1565688E+00 0.6011705E+00 0.1299494E+01 0.5213437E+01 0.3186439E-01 0.2307853E+00 -0.3112779E+00 -0.8049264E-01
91 -2.745326 -1.635233 0.887989 0.2490883E+00 0.9257011E+00 0.3404231E+01 0.7340596E+01 0.2070741E-01 0.4374168E+00 -0.6434083E+00 -0.2059915E+00
92 -1.574535 -2.525770 0.997023 0.1160864E+00 0.4596607E+00 0.6992516E+00 0.4141377E+01 0.2410981E-01 0.1559280E+00 -0.1969407E+00 -0.4101279E-01
93 -2.288755 0.150606 -1.584150 0.1558099E+00 0.6642518E+00 0.1382369E+01 0.4680282E+01 0.2251757E-01 0.2402456E+00 -0.3144281E+00 -0.7418259E-01
94 -0.590792 2.453895 -0.486802 0.5831193E-01 0.2215167E+00 0.1357021E+00 0.2727736E+01 0.2963715E-01 0.6209609E-01 -0.6881300E-01 -0.6716905E-02
95 -0.141562 3.324198 -1.361363 0.1168544E+00 0.4635270E+00 0.7028124E+00 0.4152216E+01 0.2972177E-01 0.1574488E+00 -0.1990159E+00 -0.4156709E-01
96 -0.006668 3.682160 0.075093 0.1363899E+00 0.5806450E+00 0.1066776E+01 0.4288838E+01 0.2807032E-01 0.2005364E+00 -0.2559115E+00 -0.5537511E-01
98 1.051374 -1.995191 2.630720 0.1606466E+00 0.6851455E+00 0.1500721E+01 0.4774737E+01 0.1926902E-01 0.2504988E+00 -0.3297112E+00 -0.7921243E-01
99 1.633796 0.759860 2.475715 0.4578748E-01 0.1785713E+00 0.8117581E-01 0.2261410E+01 0.2052137E-01 0.4658784E-01 -0.4853286E-01 -0.1945014E-02
100 2.162954 1.492327 3.466900 0.1089044E+00 0.4151987E+00 0.5758917E+00 0.4121921E+01 0.1160882E-01 0.1405088E+00 -0.1772179E+00 -0.3670913E-01
102 2.203813 2.867640 2.652848 0.1777300E+00 0.6872636E+00 0.1717951E+01 0.5633235E+01 0.5354001E-01 0.2758572E+00 -0.3798984E+00 -0.1040413E+00
103 2.876607 2.971965 1.302754 0.2025222E+00 0.7548260E+00 0.2220229E+01 0.6376085E+01 0.5076954E-01 0.3263391E+00 -0.4639718E+00 -0.1376326E+00
104 -0.293475 -2.903400 1.877429 0.1793287E+00 0.6936884E+00 0.1751957E+01 0.5664978E+01 0.5395803E-01 0.2793535E+00 -0.3852849E+00 -0.1059314E+00
105 0.392151 -2.442278 -1.133940 0.2036019E+00 0.7520454E+00 0.2194658E+01 0.6456624E+01 0.6076108E-01 0.3276607E+00 -0.4673100E+00 -0.1396493E+00
106 1.158766 -2.984748 1.344770 0.2013862E+00 0.7540203E+00 0.2195663E+01 0.6323337E+01 0.5550275E-01 0.3243335E+00 -0.4601620E+00 -0.1358285E+00
107 1.713221 -0.482725 3.303469 0.1248126E+00 0.5299455E+00 0.8649791E+00 0.4053334E+01 0.2797928E-01 0.1778262E+00 -0.2231660E+00 -0.4533980E-01
108 1.574587 1.477090 -3.221670 0.2454976E+00 0.8689268E+00 0.3175864E+01 0.7633239E+01 0.4356412E-02 0.4211847E+00 -0.6251377E+00 -0.2039530E+00
109 1.907408 1.387169 -1.760391 0.1580606E+00 0.6651186E+00 0.1419527E+01 0.4787258E+01 0.3013541E-01 0.2435237E+00 -0.3207678E+00 -0.7724405E-01
110 -2.921246 0.879307 -2.750414 0.2433977E+00 0.8639673E+00 0.3120283E+01 0.7567924E+01 0.5123544E-02 0.4164295E+00 -0.6168672E+00 -0.2004377E+00
111 -2.243551 -1.226934 -0.442025 0.1258161E+00 0.5392269E+00 0.9033958E+00 0.4037092E+01 0.2248871E-01 0.1805757E+00 -0.2263446E+00 -0.4576894E-01
112 0.820642 -3.500564 2.716676 0.2556886E+00 0.9254794E+00 0.3516700E+01 0.7669469E+01 0.3939671E-02 0.4499939E+00 -0.6686179E+00 -0.2186240E+00
113 1.441364 -2.653235 -0.175047 0.9038001E-01 0.3586781E+00 0.3962660E+00 0.3497000E+01 0.2862107E-01 0.1120421E+00 -0.1344146E+00 -0.2237255E-01
114 1.183176 0.644398 4.025477 0.1488837E+00 0.5739783E+00 0.1168456E+01 0.5021068E+01 0.1548723E+00 0.2157457E+00 -0.2879969E+00 -0.7225114E-01
115 -1.457801 3.679589 0.184025 0.1629246E+00 0.6456929E+00 0.1475413E+01 0.5186786E+01 0.1302084E+00 0.2471601E+00 -0.3328970E+00 -0.8573687E-01
116 -0.874338 4.508178 -0.891118 0.2614572E+00 0.9779804E+00 0.3816820E+01 0.7532699E+01 0.2337728E-02 0.4699480E+00 -0.6954010E+00 -0.2254530E+00
117 0.388289 0.829638 1.144467 0.1824063E+00 0.5413611E+00 0.1548122E+01 0.7467796E+01 0.5717159E-02 0.2586758E+00 -0.3820113E+00 -0.1233355E+00
118 0.374123 0.765431 5.137798 0.3298620E+00 -0.1751823E+01 0.6226849E+01 -0.6194554E+01 0.5021654E-02 0.1601863E+00 -0.7583284E+00 -0.5981421E+00
119 2.464691 4.223606 2.029349 0.2564221E+00 0.9317762E+00 0.3548581E+01 0.7654097E+01 0.5161611E-02 0.4524588E+00 -0.6719735E+00 -0.2195147E+00
120 4.336245 0.537389 0.121555 0.2557839E+00 0.9264629E+00 0.3521636E+01 0.7666088E+01 0.3694982E-02 0.4503416E+00 -0.6690674E+00 -0.2187258E+00
121 1.766036 -2.692709 -1.666437 0.2419089E+00 0.8505301E+00 0.3058827E+01 0.7609273E+01 0.1166783E-01 0.4114182E+00 -0.6102038E+00 -0.1987856E+00
122 -2.608101 -2.692115 -0.127214 0.2471733E+00 0.9038651E+00 0.3302206E+01 0.7421851E+01 0.2904399E-01 0.4301589E+00 -0.6343514E+00 -0.2041926E+00
123 -2.387430 4.322155 1.017404 0.3307131E+00 -0.1787369E+01 0.6369095E+01 -0.6097495E+01 0.4101492E-02 0.1562082E+00 -0.7592586E+00 -0.6030504E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 1.225484 0.178495 -0.386041 0.4204785E-02 0.1708788E-01 0.1046221E-03 0.4417379E+00 -0.2157742E+00 0.3162496E-02 -0.2053021E-02 0.1109475E-02
83 1.790283 -0.855778 1.358825 0.4006976E-02 0.1629706E-01 0.1596729E-03 0.4274301E+00 -0.4692086E+00 0.3006421E-02 -0.1938576E-02 0.1067845E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 13 2.516202 2.517420 29
2 98 1 24 1.879341 1.879526 26
3 106 1 33 1.807947 1.808314 22
4 104 1 39 1.851465 1.851948 22
5 112 1 41 1.719599 1.719607 24
6 122 2 5 1.733202 1.733214 20
7 94 3 15 2.320471 2.321885 27
8 115 3 23 1.892892 1.894053 23
9 96 3 25 1.944524 1.944778 25
10 116 3 26 1.710882 1.710923 21
11 47 3 34 1.989364 1.990267 23
12 95 3 40 2.025497 2.026224 26
13 69 4 16 2.456557 2.457566 29
14 120 4 21 1.720057 1.720061 20
15 86 4 22 1.816725 1.817192 22
16 68 4 27 1.979274 1.979581 26
17 90 4 35 1.908554 1.909079 23
18 71 4 38 2.103829 2.104875 28
19 49 5 13 2.313271 2.314283 27
20 111 5 18 1.972706 1.972974 25
21 91 5 28 1.729397 1.729416 22
22 75 5 29 2.385175 2.385879 27
23 92 5 39 2.019425 2.020322 24
24 108 6 8 1.708581 1.708589 20
25 59 6 15 2.495844 2.496802 29
26 82 6 20 1.959427 1.959954 26
27 109 6 27 1.864317 1.864940 23
28 56 6 31 2.115311 2.116461 27
29 62 6 40 1.886853 1.887672 25
30 119 7 9 1.718563 1.718569 20
31 84 7 16 2.486426 2.487628 29
32 64 7 25 1.888965 1.889152 27
33 102 7 32 1.855852 1.856328 22
34 103 7 38 1.806180 1.806489 22
35 99 10 16 2.402961 2.404355 27
36 114 10 17 1.909102 1.909939 23
37 107 10 24 1.955544 1.955839 23
38 100 10 32 2.028701 2.029725 24
39 87 10 35 1.984967 1.986024 23
40 88 10 37 1.698146 1.698162 21
41 66 11 13 2.569688 2.570546 29
42 121 11 19 1.714457 1.714476 20
43 79 11 20 1.884258 1.884836 24
44 67 11 22 2.093610 2.094143 26
45 105 11 29 1.781907 1.782336 22
46 113 11 33 2.097615 2.098687 25
47 45 12 15 2.531425 2.532453 30
48 93 12 18 1.866259 1.866439 24
49 110 12 30 1.711357 1.711383 22
50 74 12 31 1.806251 1.806686 23
51 72 12 34 1.877730 1.878266 23
52 78 13 36 1.607203 1.607228 22
53 53 14 17 2.935634 2.940710 33
54 46 14 23 2.970026 2.976553 33
55 51 14 36 1.484752 1.484755 23
56 55 15 36 1.599644 1.599675 23
57 117 16 36 1.603770 1.603848 21
58 118 17 43 0.983449 0.983742 20
59 123 23 42 0.980497 0.980745 19

Timing

Factor
Cpu 31826.06
System 388.68
Elapsed 33616.05


Report data Creative Commons License
This HTML file Creative Commons License