GENERAL INFO

Title: /AsMoW As01Mo04W07O39-1H-iso-2419273
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115805
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo4O39W7
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: -6
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 0.55
System 0.03
Elapsed 0.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.04
Elapsed 2.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -359.8643 eV
Kinetic Energy 407.7849 eV
Coulomb (Steric+OrbInt) Energy -75.1940 eV
XC Energy -378.2903 eV
Solvation -42.7374 eV
Total Bonding Energy -448.3011 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073036
Orthogonalized Fragments: 0.00040247286627
SCF: 0.00026937109155

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
-0.09224787 -0.65034610 2.44974475 2.53627859

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.15974295 8.05247396 0.15447951 14.72244576 6.63064186 3.43729719

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.858562 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.165 41.368 225.687 316.220
Internal Energy (kcal.mol-1): 0.889 0.889 125.535 127.312
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.850 221.812
G (kJ.mol-1 // kcal.mol-1) -43113.8 // -10304.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.085529 -2.559397 2.549172
W 2.424983 -2.651317 0.006576
W 2.597059 2.543696 -0.142027
W -2.548355 2.485397 0.080425
W -2.519935 -0.239746 -2.685822
W -2.523686 0.151168 2.602645
W 2.500078 -0.019400 -2.621383
As -0.075549 -0.082499 -0.085150
Mo 0.112825 2.516682 -2.554029
Mo -0.049951 2.576305 2.535917
Mo -2.637399 -2.532348 -0.103283
Mo 2.580731 -0.150883 2.550370
O 0.919497 -1.066379 0.906653
O -1.065059 -1.032701 -1.071102
O 0.975613 0.898921 -1.017872
O -0.967383 0.942765 0.965660
O -2.982504 -1.136398 1.159417
O 2.969687 -1.180984 -1.134462
O -2.974487 1.127920 -1.077217
O 2.979307 1.206703 1.207373
O 1.343545 -1.124010 -3.328274
O 1.107288 1.155818 3.010852
O -1.156129 1.145409 -3.006047
O -1.162809 -1.142451 3.039869
O -1.131183 3.011665 -1.118654
O -1.177197 -3.014681 1.220442
O 1.146064 3.050114 1.161700
O 1.191094 -3.295623 -1.083072
O 3.393442 -1.476936 1.556587
O -3.463609 -1.584879 -1.558645
O 3.447738 1.558054 -1.444741
O -3.433974 1.492885 1.556655
O 1.457415 -1.468133 3.442294
O 1.564547 1.573382 -3.395447
O -1.534196 1.511678 3.460564
O -1.852781 -1.404176 -3.817083
O -1.587225 -3.681461 -1.267616
O -1.528836 3.370457 1.547793
O 1.538320 -3.419853 1.613411
O 1.495236 3.427417 -1.462844
O -0.228905 -3.737589 3.793237
O 3.893335 -0.149201 -3.679680
O -0.213880 3.742106 -3.731668
O 0.242473 3.768487 3.762358
O 3.769841 -3.760168 -0.165806
O 3.763109 3.787307 0.222561
O -3.757280 3.711806 -0.220799
O -3.901077 -3.650471 0.280817
O -3.897032 0.377874 -3.582613
O -3.746756 -0.210189 3.788789
O 3.741052 0.206032 3.787312
H -0.614131 -3.447473 -1.259812

Total CPs

Type CP Number
3,-3 52
3,+1 40
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.085529 -2.559397 2.549172 0.4361414E+07
2 2.424983 -2.651317 0.006576 0.4361415E+07
3 2.597059 2.543696 -0.142027 0.4361415E+07
4 -2.548355 2.485397 0.080425 0.4361414E+07
5 -2.519935 -0.239746 -2.685822 0.4361414E+07
6 -2.523686 0.151168 2.602645 0.4361414E+07
7 2.500078 -0.019400 -2.621383 0.4361415E+07
8 -0.075549 -0.082499 -0.085150 0.4276087E+05
9 0.112825 2.516682 -2.554029 0.1240648E+06
10 -0.049951 2.576305 2.535917 0.1240649E+06
11 -2.637399 -2.532348 -0.103283 0.1240649E+06
12 2.580731 -0.150883 2.550370 0.1240649E+06
13 0.919497 -1.066379 0.906653 0.3190147E+03
14 -1.065059 -1.032701 -1.071102 0.3190949E+03
15 0.975613 0.898921 -1.017872 0.3190316E+03
16 -0.967383 0.942765 0.965660 0.3190175E+03
17 -2.982504 -1.136398 1.159417 0.3189550E+03
18 2.969687 -1.180984 -1.134462 0.3188091E+03
19 -2.974487 1.127920 -1.077217 0.3189928E+03
20 2.979307 1.206703 1.207373 0.3189124E+03
21 1.343545 -1.124010 -3.328274 0.3193424E+03
22 1.107288 1.155818 3.010852 0.3190274E+03
23 -1.156129 1.145409 -3.006047 0.3189092E+03
24 -1.162809 -1.142451 3.039869 0.3188680E+03
25 -1.131183 3.011665 -1.118654 0.3189293E+03
26 -1.177197 -3.014681 1.220442 0.3189357E+03
27 1.146064 3.050114 1.161700 0.3189790E+03
28 1.191094 -3.295623 -1.083072 0.3192366E+03
29 3.393442 -1.476936 1.556587 0.3191322E+03
30 -3.463609 -1.584879 -1.558645 0.3189960E+03
31 3.447738 1.558054 -1.444741 0.3190445E+03
32 -3.433974 1.492885 1.556655 0.3189501E+03
33 1.457415 -1.468133 3.442294 0.3190032E+03
34 1.564547 1.573382 -3.395447 0.3190141E+03
35 -1.534196 1.511678 3.460564 0.3190135E+03
36 -1.852781 -1.404176 -3.817083 0.3192895E+03
37 -1.587225 -3.681461 -1.267616 0.3188034E+03
38 -1.528836 3.370457 1.547793 0.3190214E+03
39 1.538320 -3.419853 1.613411 0.3189373E+03
40 1.495236 3.427417 -1.462844 0.3189970E+03
41 -0.228905 -3.737589 3.793237 0.3193052E+03
42 3.893335 -0.149201 -3.679680 0.3192508E+03
43 -0.213880 3.742106 -3.731668 0.3194509E+03
44 0.242473 3.768487 3.762358 0.3194212E+03
45 3.769841 -3.760168 -0.165806 0.3192622E+03
46 3.763109 3.787307 0.222561 0.3192949E+03
47 -3.757280 3.711806 -0.220799 0.3192768E+03
48 -3.901077 -3.650471 0.280817 0.3194534E+03
49 -3.897032 0.377874 -3.582613 0.3192554E+03
50 -3.746756 -0.210189 3.788789 0.3193050E+03
51 3.741052 0.206032 3.787312 0.3194303E+03
52 -0.614131 -3.447473 -1.259812 0.4366923E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.887010 0.185198 0.242763 0.6212977E-02 0.2600090E-01 0.7352648E-03 0.5564903E+00 -0.2464119E+01 0.4936369E-02 -0.3372513E-02 0.1563857E-02
54 -2.178328 1.231510 1.209329 0.2786768E-01 0.1103283E+00 0.1724500E-01 0.1599905E+01 -0.5136503E+01 0.2574283E-01 -0.2390359E-01 0.1839240E-02
55 -1.674592 -0.560945 0.515513 0.9563358E-02 0.3624227E-01 0.1159787E-02 0.8192475E+00 -0.1579172E+01 0.7277519E-02 -0.5494471E-02 0.1783048E-02
57 1.614709 -0.592823 -0.558002 0.9278491E-02 0.3720133E-01 0.1079234E-02 0.7588984E+00 -0.1420765E+01 0.7376556E-02 -0.5452780E-02 0.1923776E-02
58 -1.043830 1.395940 2.179668 0.2480471E-01 0.9603398E-01 0.1124098E-01 0.1513835E+01 -0.2540965E+01 0.2206315E-01 -0.2011780E-01 0.1945348E-02
59 -2.879696 -0.314408 -0.292350 0.5777234E-02 0.2421481E-01 0.4906442E-03 0.5293367E+00 -0.1408874E+01 0.4569877E-02 -0.3086050E-02 0.1483827E-02
60 -0.023892 -2.248693 -1.034233 0.6382254E-02 0.2477669E-01 0.8509161E-03 0.6107450E+00 -0.2151231E+02 0.4759959E-02 -0.3325744E-02 0.1434214E-02
63 -2.007306 1.991980 2.039741 0.1247992E-01 0.5833833E-01 0.1924283E-02 0.7931324E+00 -0.1114231E+01 0.1165097E-01 -0.8717363E-02 0.2933610E-02
64 2.902838 -0.088114 0.135031 0.4721283E-02 0.1912660E-01 0.4350703E-03 0.4787133E+00 -0.4409180E+01 0.3569273E-02 -0.2356896E-02 0.1212377E-02
66 -0.547121 -0.575652 1.653708 0.8430647E-02 0.3316260E-01 0.8458457E-03 0.7256594E+00 -0.1404924E+01 0.6529797E-02 -0.4768945E-02 0.1760852E-02
75 -2.242058 -1.392781 -1.169460 0.3011159E-01 0.1257228E+00 0.2244080E-01 0.1597430E+01 -0.5540727E+01 0.2932186E-01 -0.2721301E-01 0.2108842E-02
77 -0.526000 1.622398 -0.575400 0.8683575E-02 0.3325964E-01 0.8881504E-03 0.7600810E+00 -0.1450968E+01 0.6596608E-02 -0.4878305E-02 0.1718302E-02
80 -1.760118 -1.740584 1.779460 0.1235817E-01 0.6182246E-01 0.2549029E-02 0.7363037E+00 -0.1254912E+01 0.1220041E-01 -0.8945214E-02 0.3255201E-02
83 1.657676 0.470925 0.544515 0.7198196E-02 0.2802246E-01 0.6158876E-03 0.6599023E+00 -0.1426128E+01 0.5440914E-02 -0.3876212E-02 0.1564701E-02
88 -0.188312 0.171522 2.947122 0.5698429E-02 0.2359552E-01 0.6445929E-03 0.5309360E+00 -0.3251534E+01 0.4454574E-02 -0.3010269E-02 0.1444305E-02
89 -1.664250 0.489916 -0.548674 0.1031517E-01 0.3906954E-01 0.1364917E-02 0.8621218E+00 -0.1598970E+01 0.7915036E-02 -0.6062687E-02 0.1852349E-02
95 -1.727417 1.724447 -1.733000 0.1166446E-01 0.5721275E-01 0.2210957E-02 0.7225950E+00 -0.1275947E+01 0.1125803E-01 -0.8212866E-02 0.3045160E-02
97 0.621720 -1.621371 -1.697556 0.3014751E-02 0.1167125E-01 0.7421755E-04 0.3714623E+00 -0.1079830E+01 0.2125851E-02 -0.1333890E-02 0.7919613E-03
101 -0.570891 0.507287 -1.689572 0.9316794E-02 0.3590605E-01 0.1104595E-02 0.7916922E+00 -0.1534848E+01 0.7168781E-02 -0.5361049E-02 0.1807732E-02
103 -0.279614 -0.499813 -3.191166 0.3277360E-02 0.1293460E-01 0.1401477E-03 0.3852421E+00 -0.1459250E+01 0.2363389E-02 -0.1493129E-02 0.8702600E-03
106 -0.661881 -1.698587 0.471148 0.8857085E-02 0.3355414E-01 0.9432875E-03 0.7786668E+00 -0.1504339E+01 0.6681003E-02 -0.4973470E-02 0.1707533E-02
108 0.011452 -3.092025 0.072810 0.5269638E-02 0.2073501E-01 0.5340284E-03 0.5303269E+00 -0.4654027E+01 0.3914015E-02 -0.2644278E-02 0.1269737E-02
112 2.145004 -1.355447 1.118180 0.2555644E-01 0.1026298E+00 0.1525692E-01 0.1488813E+01 -0.7118022E+01 0.2347149E-01 -0.2128553E-01 0.2185958E-02
116 -0.315062 -1.009858 -2.775758 0.3254597E-02 0.1295114E-01 0.1230165E-03 0.3803066E+00 -0.1303536E+01 0.2363748E-02 -0.1489712E-02 0.8740364E-03
117 0.542320 0.428091 1.662252 0.7567352E-02 0.2963984E-01 0.6853911E-03 0.6781263E+00 -0.1420686E+01 0.5777454E-02 -0.4144949E-02 0.1632505E-02
119 -0.189353 2.949406 0.219324 0.5692689E-02 0.2377012E-01 0.6173462E-03 0.5261515E+00 -0.2396623E+01 0.4482799E-02 -0.3023067E-02 0.1459732E-02
121 0.153068 -0.167021 2.972142 0.5638992E-02 0.2337616E-01 0.5982006E-03 0.5266344E+00 -0.2360740E+01 0.4408972E-02 -0.2973904E-02 0.1435068E-02
122 2.201847 1.026973 -1.406490 0.2529652E-01 0.9714142E-01 0.1206093E-01 0.1546358E+01 -0.2877735E+01 0.2244921E-01 -0.2061307E-01 0.1836144E-02
123 0.541459 1.671211 0.476792 0.7254342E-02 0.2832980E-01 0.6130239E-03 0.6612511E+00 -0.1399044E+01 0.5502179E-02 -0.3921909E-02 0.1580270E-02
125 0.317706 -1.939200 -0.736931 0.6056694E-02 0.2351993E-01 0.5843875E-03 0.5896168E+00 -0.2050347E+01 0.4497812E-02 -0.3115640E-02 0.1382172E-02
129 0.191829 2.977287 -0.161530 0.5680769E-02 0.2354792E-01 0.6043036E-03 0.5292640E+00 -0.2322392E+01 0.4443948E-02 -0.3000916E-02 0.1443032E-02
132 1.491920 -2.045808 -2.036858 0.6181872E-02 0.2678239E-01 0.8608036E-03 0.5357519E+00 -0.3305913E+01 0.5061596E-02 -0.3427593E-02 0.1634003E-02
136 2.003483 -1.997484 2.034803 0.1202621E-01 0.5651701E-01 0.1801842E-02 0.7696889E+00 -0.1109898E+01 0.1123202E-01 -0.8334794E-02 0.2897229E-02
145 1.288816 1.151787 -2.197052 0.2873956E-01 0.1182599E+00 0.2103514E-01 0.1571240E+01 -0.1678317E+02 0.2745226E-01 -0.2533955E-01 0.2112716E-02
148 1.260727 -2.233486 1.156055 0.2995235E-01 0.1221056E+00 0.2161828E-01 0.1630281E+01 -0.6820594E+01 0.2864537E-01 -0.2676434E-01 0.1881031E-02
149 1.369247 -1.069367 2.124010 0.2469873E-01 0.9589665E-01 0.1164310E-01 0.1505223E+01 -0.2862804E+01 0.2199718E-01 -0.2002020E-01 0.1976979E-02
150 1.218477 2.136486 -1.230218 0.2568381E-01 0.1023623E+00 0.1518532E-01 0.1505124E+01 -0.7242465E+01 0.2347988E-01 -0.2136919E-01 0.2110695E-02
151 1.723766 1.785271 1.778114 0.1225554E-01 0.6105039E-01 0.2499999E-02 0.7353246E+00 -0.1263456E+01 0.1204556E-01 -0.8828519E-02 0.3217038E-02
163 2.028137 2.000957 -1.984259 0.1190897E-01 0.5554185E-01 0.1732387E-02 0.7705189E+00 -0.1096553E+01 0.1104014E-01 -0.8194825E-02 0.2845319E-02
177 -1.055651 2.129289 1.390596 0.2733933E-01 0.1093369E+00 0.1612384E-01 0.1563723E+01 -0.3764170E+01 0.2534667E-01 -0.2335912E-01 0.1987550E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.755789 -0.617540 -1.834067 0.5623380E-01 0.2268190E+00 0.1367878E+00 0.2507626E+01 0.1579696E-01 0.6150222E-01 -0.6629968E-01 -0.4797466E-02
61 -3.003156 -0.948810 -2.075932 0.1264969E+00 0.4828023E+00 0.8122264E+00 0.4549639E+01 0.3280153E-01 0.1719911E+00 -0.2232815E+00 -0.5129049E-01
62 -1.816692 -1.744886 -0.571317 0.4669477E-01 0.1901143E+00 0.8959868E-01 0.2194718E+01 0.2125664E-01 0.4907103E-01 -0.5061348E-01 -0.1542447E-02
67 -2.750122 -0.531647 1.834242 0.1245270E+00 0.5183811E+00 0.8431286E+00 0.4127969E+01 0.1170433E-01 0.1755577E+00 -0.2215202E+00 -0.4596246E-01
68 -0.502058 1.727861 1.718575 0.3946539E-01 0.1636665E+00 0.6150089E-01 0.1926108E+01 0.4265272E-01 0.4041273E-01 -0.3990883E-01 0.5039019E-03
69 -2.896684 0.041655 0.090459 0.6256047E-02 0.2513018E-01 0.9085307E-03 0.5824396E+00 0.1500225E+01 0.4798230E-02 -0.3313916E-02 0.1484314E-02
70 -3.184808 -0.043497 3.243553 0.2410344E+00 0.8868518E+00 0.3144041E+01 0.7253716E+01 0.9320485E-03 0.4158491E+00 -0.6099852E+00 -0.1941361E+00
71 -2.991765 0.863909 2.032846 0.1479711E+00 0.5838644E+00 0.1163534E+01 0.4885730E+01 0.5003828E-01 0.2161692E+00 -0.2863724E+00 -0.7020313E-01
72 -1.712749 0.534352 1.745272 0.4722839E-01 0.1891484E+00 0.8784157E-01 0.2248100E+01 0.1391218E-01 0.4924243E-01 -0.5119776E-01 -0.1955324E-02
73 -3.264367 0.093642 -3.168804 0.2325442E+00 0.8659839E+00 0.2940930E+01 0.6997549E+01 0.2308925E-01 0.3968208E+00 -0.5771457E+00 -0.1803249E+00
74 -1.793983 0.494574 -2.838830 0.1291979E+00 0.5344552E+00 0.9144738E+00 0.4257233E+01 0.1454524E-01 0.1838800E+00 -0.2341463E+00 -0.5026624E-01
76 -2.746029 0.478296 -1.834007 0.8107136E-01 0.3438746E+00 0.3320399E+00 0.3043165E+01 0.3370240E-02 0.1009152E+00 -0.1158618E+00 -0.1494658E-01
78 -2.763358 1.752460 -0.539904 0.1852865E+00 0.7617916E+00 0.1962033E+01 0.5447325E+01 0.1226026E-01 0.2998705E+00 -0.4092932E+00 -0.1094226E+00
81 -3.051901 -2.021015 -0.875304 0.1415539E+00 0.5483666E+00 0.1028868E+01 0.4831463E+01 0.8052658E-01 0.2017866E+00 -0.2664816E+00 -0.6469499E-01
82 -2.798925 -1.793731 0.568034 0.1405242E+00 0.5907335E+00 0.1085832E+01 0.4430708E+01 0.2386171E-01 0.2075126E+00 -0.2673418E+00 -0.5982921E-01
84 -1.722689 1.679544 0.514790 0.4904289E-01 0.1962325E+00 0.9589951E-01 0.2307468E+01 0.2265173E-01 0.5157209E-01 -0.5408606E-01 -0.2513967E-02
85 -3.201607 3.147658 -0.081488 0.2369981E+00 0.8745900E+00 0.3034651E+01 0.7151275E+01 0.7821338E-02 0.4063664E+00 -0.5940853E+00 -0.1877189E+00
86 -2.158131 -0.868525 -3.294876 0.2322335E+00 0.8985729E+00 0.3011400E+01 0.6728751E+01 0.1649244E-01 0.4016902E+00 -0.5787372E+00 -0.1770470E+00
91 -1.796508 -0.539962 2.817451 0.1441497E+00 0.6071905E+00 0.1172102E+01 0.4497570E+01 0.1619727E-01 0.2149851E+00 -0.2781727E+00 -0.6318753E-01
92 -2.056859 -3.120958 -0.706678 0.1375585E+00 0.5071689E+00 0.9398535E+00 0.4980500E+01 0.1279756E+00 0.1897763E+00 -0.2527603E+00 -0.6298404E-01
94 -1.984803 0.878125 3.044710 0.1644906E+00 0.6433222E+00 0.1455033E+01 0.5289561E+01 0.5821022E-01 0.2490075E+00 -0.3371845E+00 -0.8817698E-01
98 -1.789897 2.750044 -0.558085 0.1442375E+00 0.5958697E+00 0.1154847E+01 0.4587668E+01 0.1545291E-01 0.2132138E+00 -0.2774602E+00 -0.6424638E-01
99 -1.996669 2.937342 0.857987 0.1263470E+00 0.5018241E+00 0.8268494E+00 0.4368543E+01 0.2807684E-01 0.1749807E+00 -0.2245054E+00 -0.4952467E-01
100 -2.999556 1.950439 0.864572 0.1281247E+00 0.4998531E+00 0.8439481E+00 0.4489097E+01 0.2627643E-01 0.1768042E+00 -0.2286452E+00 -0.5184095E-01
105 -0.831171 -3.497441 -1.260286 0.3154395E+00 -0.1633617E+01 0.5587133E+01 -0.6165804E+01 0.2845547E-02 0.1474205E+00 -0.7032453E+00 -0.5558247E+00
107 0.002230 -3.402462 -1.189602 0.3216294E-01 0.1004550E+00 0.4411584E-01 0.2231351E+01 0.8353927E-02 0.2608210E-01 -0.2705045E-01 -0.9683477E-03
109 -0.829237 2.005617 3.000879 0.1042393E+00 0.4077600E+00 0.5282048E+00 0.3901766E+01 0.2647739E-01 0.1342510E+00 -0.1665620E+00 -0.3231101E-01
110 -0.003423 2.961985 0.034350 0.5757322E-02 0.2307049E-01 0.7672074E-03 0.5524045E+00 0.2076716E+01 0.4376092E-02 -0.2984561E-02 0.1391531E-02
113 -0.576311 -1.801514 2.795486 0.1362811E+00 0.5698506E+00 0.1033270E+01 0.4364267E+01 0.8572551E-02 0.1985993E+00 -0.2547359E+00 -0.5613663E-01
114 -0.250639 -1.236673 -3.529411 0.4559442E-02 0.1764850E-01 0.5668473E-03 0.4895060E+00 0.1775836E+00 0.3301378E-02 -0.2190629E-02 0.1110748E-02
115 0.490819 -1.777245 1.690838 0.4975676E-01 0.2004131E+00 0.1001471E+00 0.2314411E+01 0.1333678E-01 0.5272878E-01 -0.5535428E-01 -0.2625506E-02
120 -0.832252 2.974596 2.003282 0.1339295E+00 0.5201316E+00 0.9106785E+00 0.4644726E+01 0.4606364E-01 0.1873498E+00 -0.2446667E+00 -0.5731689E-01
124 0.429752 0.389866 -0.534462 0.1797848E+00 0.4718277E+00 0.1214608E+01 0.8364079E+01 0.6321336E-02 0.2430714E+00 -0.3681860E+00 -0.1251145E+00
126 -0.506386 0.410019 0.420252 0.1781358E+00 0.4649674E+00 0.1181318E+01 0.8358131E+01 0.2007384E-02 0.2394220E+00 -0.3626022E+00 -0.1231802E+00
127 -0.592586 -2.782668 1.836600 0.1598763E+00 0.6671269E+00 0.1446692E+01 0.4864573E+01 0.3033235E-01 0.2464081E+00 -0.3260345E+00 -0.7962639E-01
128 -0.060298 0.042773 2.953275 0.5718862E-02 0.2303900E-01 0.7431464E-03 0.5470145E+00 0.2999858E+01 0.4364945E-02 -0.2970139E-02 0.1394806E-02
130 -0.559195 1.789164 -2.774150 0.1368390E+00 0.5840665E+00 0.1035988E+01 0.4287137E+01 0.3010296E-01 0.2016766E+00 -0.2573366E+00 -0.5566000E-01
131 -0.004601 -2.231267 -1.028672 0.6382339E-02 0.2474593E-01 0.8710758E-03 0.6115180E+00 0.2058317E+02 0.4754845E-02 -0.3323209E-02 0.1431636E-02
133 -0.060564 3.171493 -3.183073 0.2311558E+00 0.8400312E+00 0.2846180E+01 0.7142097E+01 0.4699077E-03 0.3899879E+00 -0.5699680E+00 -0.1799801E+00
134 0.105152 3.213019 3.191472 0.2287163E+00 0.8209669E+00 0.2753110E+01 0.7179859E+01 0.3422345E-02 0.3824289E+00 -0.5596161E+00 -0.1771872E+00
135 0.562933 1.819244 2.769004 0.1493768E+00 0.6166199E+00 0.1220721E+01 0.4699675E+01 0.2427592E-01 0.2235163E+00 -0.2928777E+00 -0.6936138E-01
137 -0.083544 -3.196159 3.221374 0.2407892E+00 0.8885082E+00 0.3143530E+01 0.7227920E+01 0.3401275E-02 0.4156708E+00 -0.6092145E+00 -0.1935437E+00
138 0.858109 -3.000278 2.038370 0.1475864E+00 0.5822000E+00 0.1155929E+01 0.4878481E+01 0.5855561E-01 0.2153772E+00 -0.2852043E+00 -0.6982715E-01
139 0.531883 1.674052 -1.754150 0.4534245E-01 0.1875547E+00 0.8477554E-01 0.2118330E+01 0.1577337E-01 0.4781339E-01 -0.4873811E-01 -0.9247221E-03
140 0.880467 2.004609 -2.978509 0.1407386E+00 0.5549961E+00 0.1025545E+01 0.4728010E+01 0.8015161E-01 0.2018338E+00 -0.2649186E+00 -0.6308480E-01
141 0.841463 2.975237 -1.966337 0.1222841E+00 0.4744868E+00 0.7447990E+00 0.4375280E+01 0.4519542E-01 0.1655817E+00 -0.2125416E+00 -0.4695996E-01
143 0.584525 2.809595 1.804595 0.1526790E+00 0.6333997E+00 0.1292607E+01 0.4744977E+01 0.2524094E-01 0.2307944E+00 -0.3032389E+00 -0.7244449E-01
144 0.401464 -0.558005 0.391332 0.1792404E+00 0.4717068E+00 0.1211045E+01 0.8324044E+01 0.6448055E-02 0.2422223E+00 -0.3665179E+00 -0.1242956E+00
146 1.382626 -2.119505 -2.115173 0.6203727E-02 0.2568627E-01 0.9954564E-03 0.5619098E+00 0.1926826E+01 0.4882435E-02 -0.3343303E-02 0.1539132E-02
147 2.917776 -2.024656 0.819810 0.8106662E-01 0.3205845E+00 0.3067610E+00 0.3263930E+01 0.1416721E-02 0.9702930E-01 -0.1139125E+00 -0.1688318E-01
152 2.982015 0.808913 -1.992619 0.7871725E-01 0.3158112E+00 0.2905107E+00 0.3154778E+01 0.2223657E-02 0.9414829E-01 -0.1093438E+00 -0.1519550E-01
154 1.721207 -0.605203 1.698436 0.3422087E-01 0.1407717E+00 0.4276424E-01 0.1765697E+01 0.4684621E-01 0.3381862E-01 -0.3244432E-01 0.1374301E-02
155 1.800497 0.535369 2.773777 0.1080234E+00 0.4451192E+00 0.6012033E+00 0.3793150E+01 0.1266003E-01 0.1445367E+00 -0.1777936E+00 -0.3325690E-01
156 1.702512 0.429569 -1.784732 0.4697277E-01 0.1846315E+00 0.8603697E-01 0.2282361E+01 0.1841357E-01 0.4833007E-01 -0.5050227E-01 -0.2172197E-02
157 1.998019 0.825831 -3.011625 0.1235233E+00 0.4732229E+00 0.7707029E+00 0.4461310E+01 0.2579805E-01 0.1668369E+00 -0.2153681E+00 -0.4853119E-01
158 1.750333 1.687846 -0.571441 0.3924905E-01 0.1551264E+00 0.5518567E-01 0.2013613E+01 0.3293326E-01 0.3886959E-01 -0.3895758E-01 -0.8799161E-04
159 1.754500 -2.996843 -0.577018 0.2239648E+00 0.8695533E+00 0.2799221E+01 0.6545608E+01 0.2157590E-01 0.3820820E+00 -0.5467757E+00 -0.1646937E+00
160 1.947869 -3.039056 0.860631 0.1276484E+00 0.4905489E+00 0.8293543E+00 0.4545936E+01 0.2526699E-01 0.1746750E+00 -0.2267127E+00 -0.5203774E-01
162 1.637698 -1.821578 0.446861 0.5070157E-01 0.2013995E+00 0.1041857E+00 0.2376423E+01 0.1657906E-01 0.5350869E-01 -0.5666750E-01 -0.3158805E-02
164 1.824808 2.795934 0.549131 0.1157863E+00 0.4869552E+00 0.7252259E+00 0.3892415E+01 0.1449248E-01 0.1601355E+00 -0.1985323E+00 -0.3839672E-01
165 1.998769 2.997396 -0.843421 0.1464179E+00 0.5720188E+00 0.1130946E+01 0.4899966E+01 0.3868662E-01 0.2121228E+00 -0.2812410E+00 -0.6911813E-01
166 1.974053 -0.844098 3.002092 0.1332162E+00 0.5180071E+00 0.9039591E+00 0.4622452E+01 0.4429039E-01 0.1861038E+00 -0.2427058E+00 -0.5660204E-01
167 1.874038 -0.615096 -3.003299 0.2369683E+00 0.9055064E+00 0.3124971E+01 0.6905662E+01 0.1286442E-01 0.4114645E+00 -0.5965523E+00 -0.1850879E+00
168 2.772394 0.565613 1.838835 0.1278227E+00 0.5380454E+00 0.8894081E+00 0.4154075E+01 0.1691500E-01 0.1828026E+00 -0.2310939E+00 -0.4829125E-01
169 3.151534 -3.250467 -0.085513 0.2349343E+00 0.8694964E+00 0.2987930E+01 0.7089071E+01 0.1474875E-01 0.4017462E+00 -0.5861182E+00 -0.1843721E+00
170 2.783105 1.829086 0.576554 0.1405547E+00 0.5883976E+00 0.1104415E+01 0.4449912E+01 0.1239768E-01 0.2071628E+00 -0.2672263E+00 -0.6006343E-01
171 3.039325 2.006060 -0.841025 0.1857175E+00 0.7210649E+00 0.1881591E+01 0.5777327E+01 0.4800950E-01 0.2937536E+00 -0.4072411E+00 -0.1134874E+00
172 2.995328 -0.856186 2.012163 0.1723131E+00 0.6665569E+00 0.1575494E+01 0.5516195E+01 0.6632227E-01 0.2642952E+00 -0.3619512E+00 -0.9765601E-01
173 2.734368 -0.637586 -1.828099 0.1383348E+00 0.5689109E+00 0.1051754E+01 0.4481823E+01 0.6517064E-02 0.2010584E+00 -0.2598890E+00 -0.5883066E-01
174 3.252871 -0.088712 -3.193274 0.2332771E+00 0.8582923E+00 0.2932224E+01 0.7097383E+01 0.1871152E-01 0.3968666E+00 -0.5791601E+00 -0.1822935E+00
175 3.200704 0.039298 3.211599 0.2300292E+00 0.8190020E+00 0.2771152E+01 0.7266077E+01 0.3951571E-02 0.3844558E+00 -0.5641611E+00 -0.1797053E+00
176 3.227589 3.215966 0.054453 0.2401743E+00 0.8724581E+00 0.3090053E+01 0.7329584E+01 0.3285999E-02 0.4118578E+00 -0.6056011E+00 -0.1937433E+00
178 -3.312418 -3.129994 0.100486 0.2310306E+00 0.8487469E+00 0.2868629E+01 0.7062375E+01 0.9767023E-03 0.3912149E+00 -0.5702430E+00 -0.1790281E+00
179 -1.866005 -2.767583 0.589924 0.1064217E+00 0.4329608E+00 0.5749200E+00 0.3803774E+01 0.1824265E-01 0.1407803E+00 -0.1733205E+00 -0.3254014E-01
180 -0.558365 -0.537348 -0.561106 0.1898185E+00 0.5131606E+00 0.1386349E+01 0.8418938E+01 0.2497612E-01 0.2655379E+00 -0.4027857E+00 -0.1372478E+00
181 -0.543817 2.757839 -1.792790 0.1248838E+00 0.5188396E+00 0.8296071E+00 0.4144034E+01 0.8427166E-02 0.1760603E+00 -0.2224107E+00 -0.4635041E-01
182 0.814256 -1.968949 3.005199 0.1345547E+00 0.5289997E+00 0.9427987E+00 0.4602450E+01 0.3418392E-01 0.1896122E+00 -0.2469745E+00 -0.5736230E-01
183 2.698853 -1.866704 -0.602376 0.1403018E+00 0.5784422E+00 0.1084429E+01 0.4512929E+01 0.5189338E-02 0.2051766E+00 -0.2657426E+00 -0.6056601E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.121666 -1.128774 1.141764 0.5351756E-02 0.2087297E-01 0.1587926E-03 0.5405752E+00 -0.2592266E+00 0.3948970E-02 -0.2679698E-02 0.1269272E-02
79 0.737462 -1.518677 -1.585300 0.3004794E-02 0.1174009E-01 0.6417771E-04 0.3672536E+00 -0.9066628E+00 0.2136332E-02 -0.1337640E-02 0.7986913E-03
87 -2.307610 -0.050143 -0.000787 0.5317842E-02 0.2178833E-01 0.2314902E-03 0.5124069E+00 -0.4805025E+00 0.4096575E-02 -0.2746068E-02 0.1350507E-02
90 0.064252 2.249851 -0.015821 0.4469049E-02 0.1824923E-01 0.1405636E-03 0.4578542E+00 -0.3338239E+00 0.3389683E-02 -0.2217059E-02 0.1172624E-02
93 -1.100941 1.118928 -1.155115 0.5524439E-02 0.2129591E-01 0.1633677E-03 0.5586383E+00 -0.2401683E+00 0.4045014E-02 -0.2766051E-02 0.1278963E-02
96 -1.911408 1.902411 1.949099 0.1242748E-01 0.5732401E-01 0.1470133E-02 0.8015218E+00 -0.8309125E+00 0.1146844E-01 -0.8605871E-02 0.2862566E-02
102 -0.273553 -0.602506 -2.803631 0.3129242E-02 0.1243207E-01 0.9638008E-04 0.3710806E+00 -0.4277794E+00 0.2264233E-02 -0.1420448E-02 0.8437852E-03
104 0.045767 -0.062063 2.266305 0.4520436E-02 0.1851133E-01 0.1461858E-03 0.4600545E+00 -0.3324837E+00 0.3440065E-02 -0.2252296E-02 0.1187769E-02
111 -0.121422 -2.414058 -0.176784 0.4017419E-02 0.1621352E-01 0.1052017E-03 0.4315004E+00 -0.3522148E+00 0.2993759E-02 -0.1934138E-02 0.1059621E-02
118 1.077573 1.069983 1.063925 0.4357548E-02 0.1702655E-01 0.1091567E-03 0.4704969E+00 -0.2699712E+00 0.3171548E-02 -0.2086458E-02 0.1085090E-02
142 1.961076 1.928057 -1.921267 0.1188846E-01 0.5509629E-01 0.1426779E-02 0.7745213E+00 -0.8715001E+00 0.1096077E-01 -0.8147461E-02 0.2813305E-02
153 2.330585 -0.019711 0.067289 0.4163195E-02 0.1718087E-01 0.1443623E-03 0.4321281E+00 -0.2410286E+00 0.3172826E-02 -0.2050434E-02 0.1122392E-02
161 1.920499 -1.918195 1.943822 0.1198617E-01 0.5584906E-01 0.1411421E-02 0.7745773E+00 -0.8438415E+00 0.1111065E-01 -0.8259039E-02 0.2851613E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 115 1 13 2.371176 2.372909 30
2 113 1 24 1.951120 1.951487 26
3 127 1 26 1.888726 1.889334 27
4 182 1 33 1.967382 1.968000 25
5 138 1 39 1.930450 1.931080 27
6 137 1 41 1.742039 1.742047 23
7 144 2 13 1.715170 1.715188 23
8 180 2 14 1.689413 1.689476 22
9 124 2 15 1.714088 1.714102 22
10 126 2 16 1.717770 1.717781 22
11 139 3 15 2.391930 2.393681 30
12 130 3 23 1.922227 1.922773 27
13 181 3 25 1.962872 1.963524 24
14 140 3 34 1.924915 1.925707 26
15 141 3 40 1.982721 1.983557 28
16 133 3 43 1.730674 1.730695 23
17 68 4 16 2.444553 2.446321 31
18 135 4 22 1.892762 1.893357 30
19 143 4 27 1.882397 1.882863 28
20 109 4 35 2.047287 2.048026 28
21 120 4 38 1.947863 1.948641 28
22 134 4 44 1.735214 1.735228 25
23 162 5 13 2.364033 2.365650 29
24 183 5 18 1.939214 1.939643 25
25 159 5 28 1.767751 1.767817 23
26 147 5 29 2.172468 2.173051 29
27 160 5 39 1.989657 1.990251 26
28 169 5 45 1.751545 1.751562 24
29 158 6 15 2.470116 2.471785 33
30 170 6 20 1.937665 1.938135 25
31 164 6 27 2.015328 2.015760 26
32 171 6 31 1.841795 1.842152 23
33 165 6 40 1.933787 1.934378 26
34 176 6 46 1.743320 1.743332 23
35 84 7 16 2.379670 2.381150 30
36 78 7 19 1.834248 1.834532 24
37 98 7 25 1.929540 1.929956 27
38 100 7 32 1.987122 1.987686 26
39 99 7 38 1.993970 1.994569 28
40 85 7 47 1.748231 1.748246 24
41 62 8 14 2.378628 2.380854 30
42 82 8 17 1.913683 1.914412 28
43 179 8 26 2.029060 2.029617 24
44 81 8 30 1.923122 1.923931 26
45 92 8 37 1.943965 1.945458 28
46 178 8 48 1.730495 1.730523 21
47 56 9 14 2.313603 2.315904 30
48 76 9 19 2.159801 2.160179 28
49 74 9 23 1.970067 1.970491 27
50 61 9 30 1.992594 1.993215 25
51 86 9 36 1.755204 1.755221 23
52 73 9 49 1.755587 1.755609 24
53 72 10 16 2.393413 2.395240 30
54 67 10 17 1.987774 1.988255 27
55 91 10 24 1.927849 1.928345 28
56 71 10 32 1.929487 1.930105 29
57 94 10 35 1.888412 1.888899 28
58 70 10 50 1.741671 1.741679 24
59 154 11 13 2.509909 2.511324 30
60 168 11 20 1.950780 1.951335 24
61 155 11 22 2.022510 2.023200 28
62 172 11 29 1.845676 1.846208 22
63 166 11 33 1.947438 1.948183 26
64 175 11 51 1.733135 1.733154 22
65 156 12 15 2.395528 2.397315 29
66 173 12 18 1.944414 1.944799 25
67 167 12 21 1.748550 1.748579 22
68 152 12 31 2.184241 2.184815 29
69 157 12 34 2.002835 2.003449 26
70 174 12 42 1.754424 1.754450 23
71 131 14 28 3.195495 3.204899 35
72 69 17 19 3.182724 3.191826 35
73 146 21 28 3.127311 3.152680 33
74 114 21 36 3.245601 3.248585 35
75 128 22 24 3.230514 3.236454 35
76 110 25 27 3.222941 3.227030 35
77 107 28 52 1.820202 1.823055 27
78 105 37 52 1.000861 1.000988 23

Timing

Factor
Cpu 227142.36
System 423.19
Elapsed 228773.40


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