GENERAL INFO

Title: /AsMoW As01Mo07W05O40-0H-iso-199722672
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115938
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O40W5
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: -3
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 1.50
System 0.06
Elapsed 2.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.74

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.2196 eV
Kinetic Energy 413.1194 eV
Coulomb (Steric+OrbInt) Energy -121.8094 eV
XC Energy -355.3160 eV
Solvation -10.3150 eV
Total Bonding Energy -448.5406 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082809
Orthogonalized Fragments: 0.00054718031973
SCF: 0.00026055124557

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
0.91103812 -0.07944813 1.51211054 1.76713914

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.21610247 0.17210780 -3.39277557 6.64928425 0.25399690 -6.43318179

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.729724 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.090 41.300 227.811 318.200
Internal Energy (kcal.mol-1): 0.889 0.889 123.427 125.204
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.191 229.152
G (kJ.mol-1 // kcal.mol-1) -43148.2 // -10312.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.093253 -2.495641 2.623480
Mo -0.119559 2.501029 2.630154
Mo 2.498584 -2.636541 0.117473
Mo 2.492577 2.633260 -0.099338
Mo -2.498969 2.620179 0.100302
Mo -2.503556 -2.629823 -0.116350
Mo 2.639498 0.107919 -2.489517
W -0.099246 -2.485160 -2.610266
W 0.122690 2.487519 -2.610362
W -2.604281 -0.111112 -2.491657
W -2.618167 0.112338 2.483870
W 2.605942 -0.111550 2.478095
O 0.986569 -0.968364 0.977521
O -0.966828 -0.977209 -0.988485
O 0.967157 0.996112 -0.978991
O -0.992408 0.963727 0.986445
O -3.006350 -1.170960 1.148328
O 3.007987 -1.174479 -1.146887
O -3.008191 1.160689 -1.130199
O 3.008751 1.166351 1.127865
O 1.162480 -1.137745 -3.011234
O 1.175415 1.137100 2.994945
O -1.175460 1.135457 -2.996739
O -1.174838 -1.131443 3.016217
O -1.131349 3.003681 -1.170269
O -1.137557 -3.003978 1.171480
O 1.141130 3.015955 1.171550
O 1.135336 -3.008587 -1.176417
O 3.423652 -1.540062 1.490895
O -3.418409 -1.535735 -1.490252
O 3.418465 1.546886 -1.509033
O -3.421981 1.545597 1.510830
O 1.544128 -1.499561 3.407596
O 1.530541 1.498041 -3.423504
O -1.541498 1.496897 3.425862
O -1.547090 -1.501178 -3.411558
O -1.493315 -3.420036 -1.537883
O -1.496254 3.418207 1.539905
O 1.500345 -3.424603 1.536587
O 1.498030 3.425235 -1.548845
O -0.217191 -3.688512 3.814986
O 0.209997 -3.683256 -3.813649
O -0.204167 3.682267 -3.812611
O 0.206289 3.689490 3.821813
O 3.687959 -3.827400 -0.210084
O 3.688200 3.822203 0.213951
O -3.685415 3.816041 -0.219860
O -3.689279 -3.824338 0.209241
O -3.813410 0.206520 -3.680989
O -3.816949 -0.202001 3.685646
O 3.808898 0.203606 3.675290
O 3.825973 -0.210079 -3.686843
As 0.001771 0.006448 0.001598

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.093253 -2.495641 2.623480 0.1240648E+06
2 -0.119559 2.501029 2.630154 0.1240648E+06
3 2.498584 -2.636541 0.117473 0.1240648E+06
4 2.492577 2.633260 -0.099338 0.1240648E+06
5 -2.498969 2.620179 0.100302 0.1240648E+06
6 -2.503556 -2.629823 -0.116350 0.1240648E+06
7 2.639498 0.107919 -2.489517 0.1240648E+06
8 -0.099246 -2.485160 -2.610266 0.4361414E+07
9 0.122690 2.487519 -2.610362 0.4361414E+07
10 -2.604281 -0.111112 -2.491657 0.4361414E+07
11 -2.618167 0.112338 2.483870 0.4361414E+07
12 2.605942 -0.111550 2.478095 0.4361414E+07
13 0.986569 -0.968364 0.977521 0.3190257E+03
14 -0.966828 -0.977209 -0.988485 0.3190147E+03
15 0.967157 0.996112 -0.978991 0.3190261E+03
16 -0.992408 0.963727 0.986445 0.3190242E+03
17 -3.006350 -1.170960 1.148328 0.3189467E+03
18 3.007987 -1.174479 -1.146887 0.3190280E+03
19 -3.008191 1.160689 -1.130199 0.3189404E+03
20 3.008751 1.166351 1.127865 0.3189457E+03
21 1.162480 -1.137745 -3.011234 0.3189478E+03
22 1.175415 1.137100 2.994945 0.3189597E+03
23 -1.175460 1.135457 -2.996739 0.3188765E+03
24 -1.174838 -1.131443 3.016217 0.3189684E+03
25 -1.131349 3.003681 -1.170269 0.3189634E+03
26 -1.137557 -3.003978 1.171480 0.3190195E+03
27 1.141130 3.015955 1.171550 0.3190311E+03
28 1.135336 -3.008587 -1.176417 0.3189565E+03
29 3.423652 -1.540062 1.490895 0.3190508E+03
30 -3.418409 -1.535735 -1.490252 0.3190439E+03
31 3.418465 1.546886 -1.509033 0.3191259E+03
32 -3.421981 1.545597 1.510830 0.3190515E+03
33 1.544128 -1.499561 3.407596 0.3190668E+03
34 1.530541 1.498041 -3.423504 0.3190513E+03
35 -1.541498 1.496897 3.425862 0.3190724E+03
36 -1.547090 -1.501178 -3.411558 0.3189857E+03
37 -1.493315 -3.420036 -1.537883 0.3190662E+03
38 -1.496254 3.418207 1.539905 0.3191219E+03
39 1.500345 -3.424603 1.536587 0.3191292E+03
40 1.498030 3.425235 -1.548845 0.3190619E+03
41 -0.217191 -3.688512 3.814986 0.3195500E+03
42 0.209997 -3.683256 -3.813649 0.3193970E+03
43 -0.204167 3.682267 -3.812611 0.3193989E+03
44 0.206289 3.689490 3.821813 0.3195508E+03
45 3.687959 -3.827400 -0.210084 0.3195483E+03
46 3.688200 3.822203 0.213951 0.3195468E+03
47 -3.685415 3.816041 -0.219860 0.3195474E+03
48 -3.689279 -3.824338 0.209241 0.3195473E+03
49 -3.813410 0.206520 -3.680989 0.3193984E+03
50 -3.816949 -0.202001 3.685646 0.3193990E+03
51 3.808898 0.203606 3.675290 0.3194000E+03
52 3.825973 -0.210079 -3.686843 0.3195434E+03
53 0.001771 0.006448 0.001598 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.535034 0.532133 -1.663406 0.9065056E-02 0.3546261E-01 0.1006664E-02 0.7658198E+00 -0.1449683E+01 0.7042017E-02 -0.5218381E-02 0.1823635E-02
55 -1.669481 -0.560863 0.507758 0.8720981E-02 0.3400403E-01 0.9358766E-03 0.7487871E+00 -0.1462220E+01 0.6728246E-02 -0.4955484E-02 0.1772762E-02
56 1.665584 0.555131 0.512957 0.8908882E-02 0.3458197E-01 0.9726730E-03 0.7629020E+00 -0.1468217E+01 0.6862939E-02 -0.5080386E-02 0.1782554E-02
58 0.551041 -0.505288 -1.673593 0.8801598E-02 0.3427700E-01 0.9515885E-03 0.7543036E+00 -0.1462939E+01 0.6790137E-02 -0.5011023E-02 0.1779114E-02
59 -2.903564 -0.186436 -0.165272 0.5397957E-02 0.2224071E-01 0.5411449E-03 0.5146518E+00 -0.2469106E+01 0.4183712E-02 -0.2807245E-02 0.1376467E-02
60 -1.305263 -1.152171 -2.174056 0.2939405E-01 0.1198909E+00 0.2074501E-01 0.1609136E+01 -0.6535054E+01 0.2802017E-01 -0.2606763E-01 0.1952542E-02
61 -2.156830 -1.409552 -1.060485 0.2745457E-01 0.1097561E+00 0.1580370E-01 0.1568709E+01 -0.3246815E+01 0.2546666E-01 -0.2349429E-01 0.1972369E-02
63 -1.741966 -1.748904 1.750007 0.1198243E-01 0.6021215E-01 0.2411669E-02 0.7180764E+00 -0.1247937E+01 0.1183690E-01 -0.8620756E-02 0.3216141E-02
64 -1.747994 1.745125 -1.731255 0.1214196E-01 0.6111431E-01 0.2481473E-02 0.7232437E+00 -0.1244680E+01 0.1202741E-01 -0.8776237E-02 0.3251170E-02
67 -2.894358 0.167049 0.172166 0.5427032E-02 0.2224664E-01 0.5577291E-03 0.5191418E+00 -0.2920495E+01 0.4188989E-02 -0.2816317E-02 0.1372672E-02
74 -2.171820 1.418448 1.052790 0.2779775E-01 0.1112254E+00 0.1587532E-01 0.1580369E+01 -0.2959907E+01 0.2586162E-01 -0.2391688E-01 0.1944735E-02
78 -1.666412 0.531250 -0.527160 0.8876254E-02 0.3444263E-01 0.9621986E-03 0.7613185E+00 -0.1464722E+01 0.6833014E-02 -0.5055371E-02 0.1777644E-02
80 0.515367 1.675064 0.556017 0.8593474E-02 0.3309562E-01 0.9044424E-03 0.7506842E+00 -0.1486283E+01 0.6551118E-02 -0.4828332E-02 0.1722787E-02
88 -0.168643 0.169625 2.894599 0.5279664E-02 0.2186666E-01 0.5297952E-03 0.5044767E+00 -0.2682402E+01 0.4104078E-02 -0.2741490E-02 0.1362588E-02
89 2.167968 -1.414528 1.050001 0.2778789E-01 0.1114094E+00 0.1608603E-01 0.1576827E+01 -0.3080459E+01 0.2588796E-01 -0.2392357E-01 0.1964397E-02
91 -0.522432 -0.542528 1.676509 0.8763442E-02 0.3408580E-01 0.9380925E-03 0.7530622E+00 -0.1459742E+01 0.6750498E-02 -0.4979544E-02 0.1770953E-02
93 -0.156056 -2.899319 -0.157168 0.5269476E-02 0.2170994E-01 0.5391295E-03 0.5064854E+00 -0.3150026E+01 0.4076480E-02 -0.2725475E-02 0.1351005E-02
94 -1.312009 -2.174668 -1.139117 0.2799898E-01 0.1141235E+00 0.1859100E-01 0.1558864E+01 -0.5982815E+01 0.2643322E-01 -0.2433555E-01 0.2097667E-02
100 0.545887 -1.665063 -0.526520 0.8667293E-02 0.3384335E-01 0.9236264E-03 0.7446387E+00 -0.1458084E+01 0.6690603E-02 -0.4920369E-02 0.1770235E-02
105 -0.143860 -0.136211 -2.890078 0.5469004E-02 0.2233491E-01 0.5927438E-03 0.5237725E+00 -0.4450779E+01 0.4209918E-02 -0.2836110E-02 0.1373809E-02
106 -1.144440 1.310354 2.181982 0.2814579E-01 0.1149141E+00 0.1878581E-01 0.1561693E+01 -0.5779824E+01 0.2662988E-01 -0.2453122E-01 0.2098653E-02
109 -0.529302 -1.664147 0.535191 0.8573794E-02 0.3313108E-01 0.9018872E-03 0.7470208E+00 -0.1480146E+01 0.6553080E-02 -0.4823390E-02 0.1729690E-02
111 0.180411 -2.901751 0.182525 0.5229908E-02 0.2166531E-01 0.5089090E-03 0.5011929E+00 -0.2397404E+01 0.4063323E-02 -0.2710318E-02 0.1353005E-02
112 -0.553569 1.665822 -0.514491 0.8882760E-02 0.3450994E-01 0.9703876E-03 0.7607621E+00 -0.1470438E+01 0.6845567E-02 -0.5063649E-02 0.1781918E-02
113 -1.110868 2.162790 1.366166 0.2708659E-01 0.1095186E+00 0.1709624E-01 0.1537149E+01 -0.5821386E+01 0.2526754E-01 -0.2315542E-01 0.2112118E-02
115 -0.183557 2.906861 0.194017 0.5255845E-02 0.2182194E-01 0.5080169E-03 0.5017153E+00 -0.2252193E+01 0.4093174E-02 -0.2730862E-02 0.1362312E-02
116 0.162219 2.896611 -0.157800 0.5316000E-02 0.2189506E-01 0.5473234E-03 0.5096148E+00 -0.3200279E+01 0.4114095E-02 -0.2754425E-02 0.1359670E-02
120 1.671843 -0.524382 -0.543148 0.8548803E-02 0.3300978E-01 0.8967979E-03 0.7461269E+00 -0.1482183E+01 0.6527858E-02 -0.4803272E-02 0.1724586E-02
124 2.166649 1.380126 -1.101587 0.2689819E-01 0.1084716E+00 0.1660111E-01 0.1534036E+01 -0.5219651E+01 0.2501191E-01 -0.2290591E-01 0.2105993E-02
131 0.180795 0.177170 -2.898131 0.5402860E-02 0.2229933E-01 0.5353599E-03 0.5140763E+00 -0.2340874E+01 0.4194203E-02 -0.2813574E-02 0.1380629E-02
133 0.166649 -0.164632 2.892653 0.5282566E-02 0.2187582E-01 0.5337723E-03 0.5047276E+00 -0.2759594E+01 0.4106025E-02 -0.2743096E-02 0.1362929E-02
134 0.524058 0.543856 1.664973 0.8947230E-02 0.3468599E-01 0.9835393E-03 0.7660788E+00 -0.1474314E+01 0.6888174E-02 -0.5104849E-02 0.1783324E-02
135 1.432358 1.040123 -2.161918 0.2732839E-01 0.1086863E+00 0.1480687E-01 0.1572033E+01 -0.2730670E+01 0.2523349E-01 -0.2329540E-01 0.1938089E-02
140 1.744994 1.753909 1.734800 0.1197266E-01 0.6013161E-01 0.2405113E-02 0.7180615E+00 -0.1247926E+01 0.1182103E-01 -0.8609150E-02 0.3211876E-02
144 1.111079 -1.338334 2.169640 0.2830692E-01 0.1151652E+00 0.1845728E-01 0.1573184E+01 -0.4654640E+01 0.2674321E-01 -0.2469511E-01 0.2048096E-02
153 1.324177 2.188090 -1.125814 0.2840817E-01 0.1158232E+00 0.1881500E-01 0.1573584E+01 -0.4964999E+01 0.2689792E-01 -0.2484005E-01 0.2057869E-02
155 1.083806 -2.166648 1.385315 0.2667951E-01 0.1069252E+00 0.1573923E-01 0.1535192E+01 -0.4266633E+01 0.2466049E-01 -0.2258967E-01 0.2070822E-02
157 1.749989 -1.744701 -1.746926 0.1196504E-01 0.6001903E-01 0.2399224E-02 0.7186451E+00 -0.1251224E+01 0.1180035E-01 -0.8595950E-02 0.3204403E-02
168 2.903549 0.189254 -0.196819 0.5295545E-02 0.2193656E-01 0.5161853E-03 0.5053928E+00 -0.2298888E+01 0.4118034E-02 -0.2751928E-02 0.1366106E-02
172 2.898931 -0.165259 0.144316 0.5350160E-02 0.2186423E-01 0.5474279E-03 0.5158106E+00 -0.3198722E+01 0.4113947E-02 -0.2761836E-02 0.1352111E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.702832 -1.768807 -0.543691 0.4211304E-01 0.1775763E+00 0.7270871E-01 0.1978135E+01 0.1155402E-01 0.4423229E-01 -0.4407051E-01 0.1617809E-03
62 -3.018842 -0.870513 -1.947469 0.1506725E+00 0.5920795E+00 0.1210468E+01 0.4965423E+01 0.4747999E-01 0.2211768E+00 -0.2943338E+00 -0.7315694E-01
65 -3.134130 3.259898 -0.070060 0.2413332E+00 0.8627721E+00 0.3085932E+01 0.7471578E+01 0.4016653E-03 0.4123899E+00 -0.6090868E+00 -0.1966969E+00
66 -2.903535 0.013433 0.025968 0.5454632E-02 0.2178096E-01 0.6553176E-03 0.5347432E+00 0.2854970E+01 0.4115461E-02 -0.2785682E-02 0.1329779E-02
68 -2.807707 -0.574471 1.767944 0.1576773E+00 0.6624607E+00 0.1417339E+01 0.4787052E+01 0.1942285E-01 0.2425449E+00 -0.3194745E+00 -0.7692968E-01
69 -3.267034 -0.057125 3.134597 0.2512796E+00 0.9197826E+00 0.3421583E+01 0.7496466E+01 0.2201577E-02 0.4405937E+00 -0.6512418E+00 -0.2106481E+00
70 -3.258915 0.060169 -3.135734 0.2518771E+00 0.9179950E+00 0.3426820E+01 0.7540856E+01 0.1670264E-02 0.4414353E+00 -0.6533719E+00 -0.2119366E+00
71 -2.801863 0.568695 -1.762476 0.1522190E+00 0.6387405E+00 0.1311545E+01 0.4681701E+01 0.1559099E-01 0.2310564E+00 -0.3024277E+00 -0.7137130E-01
73 -3.028143 0.877297 1.954739 0.1556427E+00 0.6105223E+00 0.1297016E+01 0.5083072E+01 0.5265897E-01 0.2310591E+00 -0.3094876E+00 -0.7842851E-01
75 -0.842241 2.964591 2.040980 0.1230651E+00 0.4764046E+00 0.7576549E+00 0.4404147E+01 0.3633923E-01 0.1668239E+00 -0.2145467E+00 -0.4772278E-01
76 -3.138272 -3.268900 0.057180 0.2416274E+00 0.8611447E+00 0.3086325E+01 0.7500912E+01 0.1334374E-02 0.4126645E+00 -0.6100429E+00 -0.1973784E+00
77 -2.750349 1.846446 -0.546264 0.1205627E+00 0.5032114E+00 0.7767791E+00 0.4029189E+01 0.2530331E-02 0.1683492E+00 -0.2108955E+00 -0.4254630E-01
81 -1.765307 0.527277 1.698549 0.4977839E-01 0.2033305E+00 0.1017431E+00 0.2282857E+01 0.1405884E-01 0.5322901E-01 -0.5562541E-01 -0.2396397E-02
82 -0.049372 -0.044532 -2.896950 0.5475729E-02 0.2198579E-01 0.6524411E-03 0.5331805E+00 0.4267567E+01 0.4152732E-02 -0.2809016E-02 0.1343716E-02
83 -2.964577 2.039391 0.840253 0.1175069E+00 0.4575043E+00 0.6874945E+00 0.4246098E+01 0.3071386E-01 0.1571927E+00 -0.2000094E+00 -0.4281666E-01
84 -2.965447 -2.038346 -0.838012 0.1229875E+00 0.4788131E+00 0.7592795E+00 0.4377389E+01 0.3504510E-01 0.1671335E+00 -0.2145637E+00 -0.4743021E-01
85 -2.751849 -1.857185 0.546766 0.1147860E+00 0.4797741E+00 0.6993074E+00 0.3893960E+01 0.7099130E-02 0.1578049E+00 -0.1956663E+00 -0.3786137E-01
86 -2.029656 -0.846842 -2.962051 0.1323163E+00 0.5203956E+00 0.9114859E+00 0.4549550E+01 0.2529648E-01 0.1853812E+00 -0.2406635E+00 -0.5528228E-01
87 -1.746954 -0.534195 -1.703686 0.4799091E-01 0.1951153E+00 0.9255102E-01 0.2238309E+01 0.1213259E-01 0.5071623E-01 -0.5265364E-01 -0.1937409E-02
90 -1.847180 -0.545736 2.751596 0.1269977E+00 0.5312269E+00 0.8863825E+00 0.4162230E+01 0.1362076E-01 0.1806665E+00 -0.2285263E+00 -0.4785979E-01
92 -1.840816 0.549501 -2.745241 0.1320280E+00 0.5555568E+00 0.9698087E+00 0.4246143E+01 0.1105624E-01 0.1908834E+00 -0.2428775E+00 -0.5199417E-01
96 -2.033933 0.843726 2.965765 0.1269209E+00 0.4980642E+00 0.8317537E+00 0.4434894E+01 0.2130283E-01 0.1750466E+00 -0.2255772E+00 -0.5053056E-01
97 -1.712819 1.756848 0.534011 0.4326654E-01 0.1819428E+00 0.7742218E-01 0.2019599E+01 0.9646004E-02 0.4563428E-01 -0.4578286E-01 -0.1485814E-03
98 -1.778606 -2.807303 0.566059 0.1403382E+00 0.5862033E+00 0.1078399E+01 0.4455104E+01 0.2132473E-01 0.2065171E+00 -0.2664833E+00 -0.5996625E-01
99 -1.957658 -3.026014 -0.868912 0.1443955E+00 0.5650191E+00 0.1083806E+01 0.4846997E+01 0.6251257E-01 0.2082801E+00 -0.2753054E+00 -0.6702532E-01
101 -1.773007 2.803404 -0.573022 0.1431110E+00 0.6029356E+00 0.1133863E+01 0.4475045E+01 0.2169177E-01 0.2129128E+00 -0.2750916E+00 -0.6217887E-01
102 -0.546197 1.699543 1.773234 0.4268943E-01 0.1795339E+00 0.7487540E-01 0.2001400E+01 0.1134333E-01 0.4489395E-01 -0.4490442E-01 -0.1047334E-04
103 -1.957955 3.020076 0.862248 0.1402318E+00 0.5460205E+00 0.1013325E+01 0.4776925E+01 0.5911755E-01 0.1996825E+00 -0.2628600E+00 -0.6317742E-01
107 -0.836395 -2.962730 -2.028744 0.1266463E+00 0.4970399E+00 0.8268900E+00 0.4428020E+01 0.2154348E-01 0.1745443E+00 -0.2248286E+00 -0.5028429E-01
110 -0.553514 -2.746290 1.852908 0.1224645E+00 0.5085400E+00 0.7997641E+00 0.4092339E+01 0.3837337E-02 0.1714699E+00 -0.2158049E+00 -0.4433493E-01
114 -0.872507 1.958391 3.029387 0.1445994E+00 0.5663443E+00 0.1088607E+01 0.4847044E+01 0.6315594E-01 0.2087697E+00 -0.2759533E+00 -0.6718363E-01
117 -0.523298 -1.694716 -1.760442 0.4873562E-01 0.1986453E+00 0.9640886E-01 0.2255687E+01 0.1381511E-01 0.5177763E-01 -0.5389392E-01 -0.2116295E-02
118 -0.579201 -1.771417 2.811582 0.1438818E+00 0.6061623E+00 0.1148020E+01 0.4491250E+01 0.2250312E-01 0.2144615E+00 -0.2773824E+00 -0.6292090E-01
119 -0.870929 -1.950383 -3.017846 0.1493791E+00 0.5880259E+00 0.1188891E+01 0.4928330E+01 0.4587757E-01 0.2187537E+00 -0.2905010E+00 -0.7174724E-01
122 1.710010 -1.766679 0.537605 0.4294081E-01 0.1811503E+00 0.7635559E-01 0.2003048E+01 0.9813936E-02 0.4531057E-01 -0.4533357E-01 -0.2300273E-04
123 -0.464130 -0.467030 -0.475614 0.1856199E+00 0.5112227E+00 0.1364425E+01 0.8141616E+01 0.2521574E-02 0.2586279E+00 -0.3894502E+00 -0.1308222E+00
125 -0.477649 0.466681 0.476245 0.1870805E+00 0.5170942E+00 0.1391042E+01 0.8155007E+01 0.2758115E-02 0.2618868E+00 -0.3945001E+00 -0.1326133E+00
127 -0.021160 -2.903448 -0.021509 0.5289848E-02 0.2125424E-01 0.6215975E-03 0.5206824E+00 0.3000845E+01 0.4003486E-02 -0.2693412E-02 0.1310074E-02
128 -0.071961 -3.134320 3.260888 0.2415840E+00 0.8622986E+00 0.3089292E+01 0.7488633E+01 0.3252008E-03 0.4127763E+00 -0.6099780E+00 -0.1972017E+00
129 0.067475 -3.133935 -3.261745 0.2515115E+00 0.9180104E+00 0.3420064E+01 0.7522498E+01 0.2440960E-02 0.4407406E+00 -0.6519785E+00 -0.2112380E+00
130 0.849912 2.967871 -2.033483 0.1324069E+00 0.5184274E+00 0.9111336E+00 0.4572038E+01 0.2684697E-01 0.1851658E+00 -0.2407247E+00 -0.5555895E-01
136 -0.570204 1.764053 -2.799241 0.1490100E+00 0.6293718E+00 0.1262139E+01 0.4585620E+01 0.1339884E-01 0.2251478E+00 -0.2929526E+00 -0.6780484E-01
137 0.554654 -2.748345 -1.843623 0.1319319E+00 0.5518018E+00 0.9631090E+00 0.4269852E+01 0.1270962E-01 0.1901383E+00 -0.2423262E+00 -0.5218785E-01
138 0.576586 -1.762671 -2.806557 0.1591942E+00 0.6677059E+00 0.1443302E+01 0.4825844E+01 0.1997619E-01 0.2455445E+00 -0.3241625E+00 -0.7861802E-01
139 0.533641 1.704753 -1.754905 0.5006461E-01 0.2048637E+00 0.1032986E+00 0.2287527E+01 0.1415134E-01 0.5367024E-01 -0.5612457E-01 -0.2454329E-02
141 0.566117 1.777469 2.803420 0.1394902E+00 0.5876078E+00 0.1073008E+01 0.4399790E+01 0.2020507E-01 0.2056576E+00 -0.2644132E+00 -0.5875564E-01
142 -0.053524 3.134448 -3.261058 0.2513717E+00 0.9204713E+00 0.3424713E+01 0.7495438E+01 0.1577608E-02 0.4408842E+00 -0.6516506E+00 -0.2107664E+00
143 -0.541424 2.745979 -1.841371 0.1270971E+00 0.5316172E+00 0.8869093E+00 0.4164600E+01 0.1302194E-01 0.1808517E+00 -0.2287992E+00 -0.4794743E-01
145 0.530751 -1.698786 1.766030 0.4244263E-01 0.1780192E+00 0.7368772E-01 0.1999018E+01 0.1753558E-01 0.4449752E-01 -0.4449024E-01 0.7285441E-05
147 0.476728 -0.462536 0.471722 0.1873568E+00 0.5180686E+00 0.1397093E+01 0.8159718E+01 0.2566103E-02 0.2624820E+00 -0.3954469E+00 -0.1329649E+00
148 0.465908 0.483944 -0.470867 0.1873064E+00 0.5178965E+00 0.1395088E+01 0.8158770E+01 0.2877713E-02 0.2623743E+00 -0.3952746E+00 -0.1329002E+00
150 0.001658 0.000014 2.899311 0.5316594E-02 0.2142922E-01 0.6294818E-03 0.5207899E+00 0.2919291E+01 0.4036542E-02 -0.2715779E-02 0.1320763E-02
151 0.831417 -2.964291 2.037263 0.1156592E+00 0.4487744E+00 0.6626178E+00 0.4215853E+01 0.2959297E-01 0.1536277E+00 -0.1950618E+00 -0.4143409E-01
152 0.874531 1.949115 -3.025592 0.1581446E+00 0.6214692E+00 0.1344353E+01 0.5128035E+01 0.5558702E-01 0.2363663E+00 -0.3173654E+00 -0.8099905E-01
154 0.035463 2.904776 -0.029132 0.5333867E-02 0.2143320E-01 0.6313374E-03 0.5235157E+00 0.2920792E+01 0.4039726E-02 -0.2721152E-02 0.1318574E-02
156 0.861005 -1.957567 3.015819 0.1402354E+00 0.5485035E+00 0.1016741E+01 0.4755505E+01 0.5851725E-01 0.2001011E+00 -0.2630763E+00 -0.6297519E-01
158 0.541876 2.754769 1.857203 0.1150044E+00 0.4765724E+00 0.6963247E+00 0.3932556E+01 0.7173587E-02 0.1575182E+00 -0.1958933E+00 -0.3837512E-01
159 1.857245 -0.544692 -2.748110 0.1131384E+00 0.4714323E+00 0.6756736E+00 0.3868508E+01 0.8679313E-02 0.1545612E+00 -0.1912644E+00 -0.3670314E-01
160 1.756655 -0.529030 1.690938 0.4992030E-01 0.2036465E+00 0.1022026E+00 0.2290155E+01 0.1294847E-01 0.5337367E-01 -0.5583571E-01 -0.2462043E-02
161 2.749569 -1.861864 -0.545654 0.1140167E+00 0.4729431E+00 0.6840855E+00 0.3906178E+01 0.6163536E-02 0.1557988E+00 -0.1933619E+00 -0.3756308E-01
162 1.841329 0.549855 2.737399 0.1303703E+00 0.5458914E+00 0.9387367E+00 0.4231275E+01 0.1258506E-01 0.1872242E+00 -0.2379757E+00 -0.5075140E-01
163 1.768170 0.542924 -1.702110 0.4184227E-01 0.1755915E+00 0.7132142E-01 0.1979103E+01 0.1189082E-01 0.4374499E-01 -0.4359210E-01 0.1528881E-03
164 1.696702 1.779549 -0.529590 0.4360573E-01 0.1835524E+00 0.7900067E-01 0.2028114E+01 0.1378175E-01 0.4610312E-01 -0.4631813E-01 -0.2150129E-03
165 2.029341 -0.845667 2.953751 0.1307187E+00 0.5125970E+00 0.8866699E+00 0.4526196E+01 0.2547410E-01 0.1821043E+00 -0.2360593E+00 -0.5395502E-01
166 1.955802 3.029528 -0.866663 0.1397257E+00 0.5457894E+00 0.1007635E+01 0.4750235E+01 0.5936773E-01 0.1989911E+00 -0.2615348E+00 -0.6254371E-01
167 1.774499 2.815677 0.575098 0.1476109E+00 0.6180206E+00 0.1205239E+01 0.4596999E+01 0.2696355E-01 0.2213801E+00 -0.2882550E+00 -0.6687495E-01
169 2.904830 -0.031885 0.016210 0.5369118E-02 0.2146071E-01 0.6344654E-03 0.5286164E+00 0.2958189E+01 0.4049472E-02 -0.2733766E-02 0.1315706E-02
170 2.040686 0.836213 -2.960933 0.1148202E+00 0.4458173E+00 0.6516827E+00 0.4192635E+01 0.2605700E-01 0.1521841E+00 -0.1929139E+00 -0.4072978E-01
171 2.803071 0.571823 1.754627 0.1537815E+00 0.6459778E+00 0.1342866E+01 0.4708712E+01 0.1647549E-01 0.2344015E+00 -0.3073085E+00 -0.7290701E-01
173 2.965903 -2.043734 0.838042 0.1213217E+00 0.4717167E+00 0.7364246E+00 0.4343393E+01 0.3440362E-01 0.1639882E+00 -0.2100473E+00 -0.4605907E-01
174 2.959913 2.046930 -0.838580 0.1157000E+00 0.4485169E+00 0.6625235E+00 0.4220754E+01 0.2954013E-01 0.1536311E+00 -0.1951330E+00 -0.4150191E-01
175 3.135311 -3.273484 -0.057069 0.2413516E+00 0.8626796E+00 0.3085897E+01 0.7473326E+01 0.2049099E-03 0.4124085E+00 -0.6091471E+00 -0.1967386E+00
176 2.814175 -0.572936 -1.776452 0.1481057E+00 0.6187628E+00 0.1211333E+01 0.4617165E+01 0.2666458E-01 0.2221659E+00 -0.2896411E+00 -0.6747519E-01
177 3.022759 -0.873300 1.941419 0.1518573E+00 0.5963549E+00 0.1230930E+01 0.4994606E+01 0.4939666E-01 0.2234990E+00 -0.2979094E+00 -0.7441033E-01
178 3.132609 3.269255 0.067362 0.2411375E+00 0.8628559E+00 0.3082358E+01 0.7460757E+01 0.2096638E-02 0.4120409E+00 -0.6083678E+00 -0.1963269E+00
179 3.274161 -0.061430 -3.130547 0.2409490E+00 0.8595739E+00 0.3070500E+01 0.7479487E+01 0.1440258E-02 0.4111444E+00 -0.6073954E+00 -0.1962510E+00
180 3.257102 0.058333 3.126338 0.2513806E+00 0.9201145E+00 0.3424350E+01 0.7498782E+01 0.1949372E-02 0.4408415E+00 -0.6516544E+00 -0.2108129E+00
181 3.030170 0.870600 -1.960128 0.1472899E+00 0.5728335E+00 0.1126879E+01 0.4941659E+01 0.6482526E-01 0.2134201E+00 -0.2836318E+00 -0.7021170E-01
182 0.054047 3.137254 3.267617 0.2416176E+00 0.8633233E+00 0.3092444E+01 0.7481478E+01 0.1399661E-02 0.4130095E+00 -0.6101881E+00 -0.1971787E+00
183 1.959244 -3.032421 0.869268 0.1479252E+00 0.5767783E+00 0.1139921E+01 0.4943195E+01 0.6558560E-01 0.2149267E+00 -0.2856589E+00 -0.7073214E-01
184 1.775709 -2.813227 -0.568110 0.1393586E+00 0.5868666E+00 0.1070962E+01 0.4398420E+01 0.2047655E-01 0.2053647E+00 -0.2640127E+00 -0.5864804E-01
185 2.748151 1.855774 0.544702 0.1189859E+00 0.4962315E+00 0.7547137E+00 0.3997189E+01 0.3949150E-02 0.1653524E+00 -0.2066469E+00 -0.4129449E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
72 -1.119459 1.117095 -1.098167 0.5264668E-02 0.2051355E-01 0.1520141E-03 0.5352096E+00 -0.4749832E-01 0.3876386E-02 -0.2624383E-02 0.1252002E-02
79 -2.321012 -0.028117 -0.013712 0.4719203E-02 0.1921426E-01 0.1754867E-03 0.4761794E+00 -0.3123049E+00 0.3583603E-02 -0.2363641E-02 0.1219962E-02
95 -0.026121 2.329145 0.037922 0.4625348E-02 0.1888121E-01 0.1722377E-03 0.4686234E+00 -0.3515329E+00 0.3515543E-02 -0.2310782E-02 0.1204760E-02
104 -1.107288 -1.121536 1.107827 0.5116705E-02 0.1986558E-01 0.1435959E-03 0.5270225E+00 -0.1096660E+00 0.3747164E-02 -0.2527932E-02 0.1219231E-02
108 0.010730 -2.321168 0.010635 0.4578916E-02 0.1869866E-01 0.1675989E-03 0.4653080E+00 -0.3255208E+00 0.3478969E-02 -0.2283274E-02 0.1195695E-02
121 0.020088 0.017395 -2.327492 0.4771404E-02 0.1949592E-01 0.1822645E-03 0.4779837E+00 -0.3070123E+00 0.3637600E-02 -0.2401221E-02 0.1236379E-02
126 -0.000199 -0.003519 2.336726 0.4665514E-02 0.1912805E-01 0.1792452E-03 0.4692904E+00 -0.3122371E+00 0.3562033E-02 -0.2342054E-02 0.1219978E-02
132 1.104614 1.136142 1.103886 0.5193060E-02 0.2012464E-01 0.1469171E-03 0.5332415E+00 -0.8062619E-01 0.3801244E-02 -0.2571328E-02 0.1229916E-02
146 1.126063 -1.105795 -1.105269 0.5104796E-02 0.1982459E-01 0.1429559E-03 0.5260653E+00 -0.9918280E-01 0.3738641E-02 -0.2521135E-02 0.1217506E-02
149 2.324312 0.016788 -0.032859 0.4648330E-02 0.1890459E-01 0.1715235E-03 0.4719264E+00 -0.3398784E+00 0.3522497E-02 -0.2318847E-02 0.1203650E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 145 1 13 2.416562 2.418160 31
2 118 1 24 1.903506 1.904060 27
3 110 1 26 1.970179 1.970742 25
4 156 1 33 1.926668 1.927504 29
5 151 1 39 2.006045 2.006872 27
6 128 1 41 1.714352 1.714367 25
7 117 2 14 2.378400 2.380090 27
8 138 2 21 1.888982 1.889442 28
9 137 2 28 1.963184 1.963566 27
10 119 2 36 1.925238 1.925908 27
11 107 2 37 1.991841 1.992512 25
12 129 2 42 1.726035 1.726039 23
13 139 3 15 2.366176 2.367967 30
14 136 3 23 1.913779 1.914215 27
15 143 3 25 1.978107 1.978495 27
16 152 3 34 1.903237 1.903866 28
17 130 3 40 1.974257 1.974916 29
18 142 3 43 1.726170 1.726175 22
19 102 4 16 2.413906 2.415464 27
20 141 4 22 1.915812 1.916376 27
21 158 4 27 1.995497 1.996128 26
22 114 4 35 1.913986 1.914776 24
23 75 4 38 1.981199 1.982041 27
24 182 4 44 1.714254 1.714268 24
25 122 5 13 2.410122 2.411818 31
26 161 5 18 1.998930 1.999574 28
27 184 5 28 1.915990 1.916576 28
28 173 5 29 1.986027 1.986901 28
29 183 5 39 1.905625 1.906384 26
30 175 5 45 1.714658 1.714674 23
31 164 6 15 2.404361 2.406191 31
32 185 6 20 1.980981 1.981508 30
33 167 6 27 1.894207 1.894792 27
34 174 6 31 2.006170 2.007008 28
35 166 6 40 1.928060 1.928890 27
36 178 6 46 1.715007 1.715021 24
37 97 7 16 2.408072 2.409870 27
38 77 7 19 1.975740 1.976277 28
39 101 7 25 1.905731 1.906282 26
40 83 7 32 1.999066 1.999981 27
41 103 7 38 1.927367 1.928178 26
42 65 7 47 1.714714 1.714728 24
43 57 8 14 2.419356 2.420907 30
44 85 8 17 1.995117 1.995688 24
45 98 8 26 1.914275 1.914887 25
46 84 8 30 1.980301 1.981165 28
47 99 8 37 1.914622 1.915422 25
48 76 8 48 1.714297 1.714311 23
49 87 9 14 2.385562 2.387270 27
50 71 9 19 1.906355 1.906832 27
51 92 9 23 1.962288 1.962641 25
52 62 9 30 1.922282 1.922954 27
53 86 9 36 1.973867 1.974537 25
54 70 9 49 1.725512 1.725516 23
55 81 10 16 2.368594 2.370372 30
56 68 10 17 1.892410 1.892866 27
57 90 10 24 1.978277 1.978643 25
58 73 10 32 1.909753 1.910383 26
59 96 10 35 1.990871 1.991529 25
60 69 10 50 1.726312 1.726317 22
61 160 11 13 2.368168 2.369935 32
62 171 11 20 1.902211 1.902683 27
63 162 11 22 1.967909 1.968299 27
64 177 11 29 1.919339 1.919999 27
65 165 11 33 1.979393 1.980049 28
66 180 11 51 1.726182 1.726189 25
67 163 12 15 2.422252 2.423847 32
68 176 12 18 1.892877 1.893473 28
69 159 12 21 2.001361 2.001955 28
70 181 12 31 1.907555 1.908326 31
71 170 12 34 2.008620 2.009495 27
72 179 12 52 1.715353 1.715368 25
73 147 13 53 1.694848 1.694851 24
74 123 14 53 1.698832 1.698836 22
75 148 15 53 1.694980 1.694985 24
76 125 16 53 1.695494 1.695499 26
77 66 17 19 3.260103 3.269516 35
78 169 18 20 3.264045 3.273966 35
79 82 21 23 3.260924 3.272946 35
80 150 22 24 3.266563 3.275473 35
81 154 25 27 3.263192 3.273347 35
82 127 26 28 3.267826 3.276768 35

Timing

Factor
Cpu 234429.56
System 543.22
Elapsed 236141.29


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