GENERAL INFO

Title: /AsMoW As01Mo06W06O40-0H-iso-263453760
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115839
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O40W6
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 1.35
System 0.05
Elapsed 2.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.43
System 0.07
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.30

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 2.87

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.5614 eV
Kinetic Energy 413.8109 eV
Coulomb (Steric+OrbInt) Energy -112.5128 eV
XC Energy -360.6466 eV
Solvation -10.3143 eV
Total Bonding Energy -450.2241 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080543
Orthogonalized Fragments: 0.00054959522556
SCF: 0.00027603250752

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
2.78418945 0.55989769 -1.02020692 3.01761801

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.39458474 3.58667850 -0.26020408 -1.05212335 -3.10908739 4.44670809

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.737006 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.199 41.388 227.330 317.917
Internal Energy (kcal.mol-1): 0.889 0.889 123.553 125.331
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.982 228.944
G (kJ.mol-1 // kcal.mol-1) -43309.7 // -10351.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.113868 -2.505145 2.632007
Mo -0.100290 -2.502128 -2.620545
Mo 0.095213 2.489687 -2.627561
Mo 2.491988 2.648271 -0.120225
Mo 2.622326 -0.087510 2.484459
Mo 2.630000 0.111728 -2.484254
W -0.116700 2.499487 2.608243
W 2.485511 -2.618331 0.122314
W -2.497737 2.590271 0.104102
W -2.491148 -2.600800 -0.103073
W -2.611581 -0.126169 -2.507461
W -2.600961 0.104954 2.508429
O 0.983360 -0.990504 0.963754
O -0.992645 -0.965752 -0.977695
O 0.979649 0.987135 -0.981136
O -0.969009 0.971463 0.985943
O -3.004263 -1.160311 1.136739
O 3.002601 -1.180581 -1.134377
O -2.995760 1.170626 -1.142713
O 3.014146 1.169679 1.133798
O 1.158570 -1.131675 -3.001978
O 1.156852 1.133158 2.999414
O -1.185831 1.138230 -3.020600
O -1.184427 -1.141874 3.015672
O -1.124149 2.996332 -1.155676
O -1.140872 -2.999805 1.164125
O 1.150286 3.010804 1.187019
O 1.140055 -3.011024 -1.168809
O 3.410190 -1.551291 1.500951
O -3.422840 -1.530149 -1.495124
O 3.426949 1.541946 -1.500933
O -3.406113 1.534722 1.495639
O 1.528027 -1.507410 3.414792
O 1.536907 1.509340 -3.414479
O -1.538290 1.492527 3.421549
O -1.549556 -1.491281 -3.424068
O -1.505687 -3.405344 -1.538733
O -1.484719 3.408916 1.534738
O 1.494832 -3.435118 1.537153
O 1.512461 3.432409 -1.540719
O -0.213587 -3.697237 3.819873
O 0.215560 -3.687070 -3.818322
O -0.219831 3.691865 -3.809083
O 0.203058 3.686803 3.817746
O 3.683608 -3.818814 -0.197743
O 3.693340 3.827928 0.203647
O -3.683653 3.801841 -0.212076
O -3.687388 -3.804033 0.212296
O -3.821310 0.198109 -3.693364
O -3.813124 -0.208339 3.694282
O 3.807718 0.219114 3.685162
O 3.811750 -0.209978 -3.684699
As 0.012544 -0.000268 -0.008301

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.113868 -2.505145 2.632007 0.1240648E+06
2 -0.100290 -2.502128 -2.620545 0.1240647E+06
3 0.095213 2.489687 -2.627561 0.1240648E+06
4 2.491988 2.648271 -0.120225 0.1240648E+06
5 2.622326 -0.087510 2.484459 0.1240648E+06
6 2.630000 0.111728 -2.484254 0.1240648E+06
7 -0.116700 2.499487 2.608243 0.4361414E+07
8 2.485511 -2.618331 0.122314 0.4361414E+07
9 -2.497737 2.590271 0.104102 0.4361414E+07
10 -2.491148 -2.600800 -0.103073 0.4361414E+07
11 -2.611581 -0.126169 -2.507461 0.4361414E+07
12 -2.600961 0.104954 2.508429 0.4361414E+07
13 0.983360 -0.990504 0.963754 0.3190296E+03
14 -0.992645 -0.965752 -0.977695 0.3190168E+03
15 0.979649 0.987135 -0.981136 0.3190414E+03
16 -0.969009 0.971463 0.985943 0.3190061E+03
17 -3.004263 -1.160311 1.136739 0.3188790E+03
18 3.002601 -1.180581 -1.134377 0.3189662E+03
19 -2.995760 1.170626 -1.142713 0.3188748E+03
20 3.014146 1.169679 1.133798 0.3190364E+03
21 1.158570 -1.131675 -3.001978 0.3190292E+03
22 1.156852 1.133158 2.999414 0.3189430E+03
23 -1.185831 1.138230 -3.020600 0.3189621E+03
24 -1.184427 -1.141874 3.015672 0.3189478E+03
25 -1.124149 2.996332 -1.155676 0.3189413E+03
26 -1.140872 -2.999805 1.164125 0.3189421E+03
27 1.150286 3.010804 1.187019 0.3189605E+03
28 1.140055 -3.011024 -1.168809 0.3189439E+03
29 3.410190 -1.551291 1.500951 0.3190615E+03
30 -3.422840 -1.530149 -1.495124 0.3189904E+03
31 3.426949 1.541946 -1.500933 0.3191321E+03
32 -3.406113 1.534722 1.495639 0.3189804E+03
33 1.528027 -1.507410 3.414792 0.3191333E+03
34 1.536907 1.509340 -3.414479 0.3191333E+03
35 -1.538290 1.492527 3.421549 0.3189808E+03
36 -1.549556 -1.491281 -3.424068 0.3190511E+03
37 -1.505687 -3.405344 -1.538733 0.3190448E+03
38 -1.484719 3.408916 1.534738 0.3189801E+03
39 1.494832 -3.435118 1.537153 0.3190485E+03
40 1.512461 3.432409 -1.540719 0.3191394E+03
41 -0.213587 -3.697237 3.819873 0.3195479E+03
42 0.215560 -3.687070 -3.818322 0.3195479E+03
43 -0.219831 3.691865 -3.809083 0.3195502E+03
44 0.203058 3.686803 3.817746 0.3194013E+03
45 3.683608 -3.818814 -0.197743 0.3194009E+03
46 3.693340 3.827928 0.203647 0.3195518E+03
47 -3.683653 3.801841 -0.212076 0.3194004E+03
48 -3.687388 -3.804033 0.212296 0.3193969E+03
49 -3.821310 0.198109 -3.693364 0.3194031E+03
50 -3.813124 -0.208339 3.694282 0.3194014E+03
51 3.807718 0.219114 3.685162 0.3195470E+03
52 3.811750 -0.209978 -3.684699 0.3195502E+03
53 0.012544 -0.000268 -0.008301 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.660378 0.545933 -0.518339 0.8928460E-02 0.3501198E-01 0.9768974E-03 0.7562942E+00 -0.1444365E+01 0.6938636E-02 -0.5124278E-02 0.1814358E-02
56 0.530659 -0.532392 -1.665078 0.8866985E-02 0.3404326E-01 0.9675255E-03 0.7689097E+00 -0.1500163E+01 0.6764551E-02 -0.5018287E-02 0.1746264E-02
57 -1.053842 -2.151289 -1.421101 0.2762975E-01 0.1104080E+00 0.1581482E-01 0.1576065E+01 -0.3090262E+01 0.2565177E-01 -0.2370153E-01 0.1950242E-02
59 -0.524916 1.659439 -0.526273 0.9038088E-02 0.3506345E-01 0.1001866E-02 0.7707013E+00 -0.1470546E+01 0.6969886E-02 -0.5173908E-02 0.1795977E-02
62 -2.888213 -0.155917 -0.160111 0.5450061E-02 0.2242608E-01 0.5657730E-03 0.5186354E+00 -0.2900457E+01 0.4222303E-02 -0.2838086E-02 0.1384217E-02
63 -1.664630 -0.522774 0.530881 0.8899261E-02 0.3499882E-01 0.9704582E-03 0.7524593E+00 -0.1437993E+01 0.6930436E-02 -0.5111167E-02 0.1819269E-02
64 -1.741483 -1.744662 1.750229 0.1216524E-01 0.6127013E-01 0.2497424E-02 0.7237115E+00 -0.1250040E+01 0.1205927E-01 -0.8801002E-02 0.3258265E-02
66 -2.179407 -1.317195 -1.134366 0.2922238E-01 0.1186234E+00 0.2005280E-01 0.1610529E+01 -0.5594215E+01 0.2773084E-01 -0.2580583E-01 0.1925015E-02
68 -2.890293 0.161676 0.152103 0.5452924E-02 0.2245696E-01 0.5740123E-03 0.5183756E+00 -0.3033790E+01 0.4227875E-02 -0.2841509E-02 0.1386366E-02
73 -0.536408 0.542177 -1.676841 0.8641322E-02 0.3350515E-01 0.9082250E-03 0.7484026E+00 -0.1462080E+01 0.6628998E-02 -0.4881708E-02 0.1747290E-02
75 -0.525398 -1.664692 0.531156 0.8831281E-02 0.3434549E-01 0.9575427E-03 0.7570354E+00 -0.1465928E+01 0.6807614E-02 -0.5028854E-02 0.1778760E-02
84 -1.186987 2.165851 1.264521 0.2920907E-01 0.1198370E+00 0.2107925E-01 0.1593009E+01 -0.8706664E+01 0.2792707E-01 -0.2589488E-01 0.2032190E-02
85 -1.114142 -1.339735 -2.176706 0.2774408E-01 0.1119308E+00 0.1718940E-01 0.1565359E+01 -0.4181495E+01 0.2595564E-01 -0.2392857E-01 0.2027071E-02
87 -1.303561 1.147091 2.176685 0.2898753E-01 0.1177835E+00 0.1998687E-01 0.1600347E+01 -0.6390631E+01 0.2748452E-01 -0.2552316E-01 0.1961357E-02
88 -0.173646 -0.157011 -2.902549 0.5310158E-02 0.2191061E-01 0.5448147E-03 0.5083207E+00 -0.3005575E+01 0.4115835E-02 -0.2754018E-02 0.1361816E-02
89 -1.732713 1.745010 -1.752696 0.1216759E-01 0.6132507E-01 0.2498476E-02 0.7232956E+00 -0.1245065E+01 0.1206902E-01 -0.8806768E-02 0.3262249E-02
90 -2.162478 1.283703 1.171683 0.2904520E-01 0.1186373E+00 0.2052726E-01 0.1594101E+01 -0.7713806E+01 0.2765288E-01 -0.2564643E-01 0.2006447E-02
93 1.676916 0.537429 0.526885 0.8731768E-02 0.3351650E-01 0.9319512E-03 0.7612458E+00 -0.1492468E+01 0.6649178E-02 -0.4919232E-02 0.1729946E-02
95 -0.521047 -0.550477 1.671401 0.8492582E-02 0.3308108E-01 0.8785744E-03 0.7363761E+00 -0.1452759E+01 0.6528519E-02 -0.4786767E-02 0.1741752E-02
99 -0.167597 -2.897563 -0.177640 0.5389972E-02 0.2216383E-01 0.5471544E-03 0.5151643E+00 -0.2681879E+01 0.4169723E-02 -0.2798487E-02 0.1371235E-02
100 0.511243 -1.667969 -0.563635 0.8804172E-02 0.3407292E-01 0.9470102E-03 0.7591915E+00 -0.1471260E+01 0.6756647E-02 -0.4995065E-02 0.1761582E-02
103 2.174363 -1.117265 1.334178 0.2838803E-01 0.1155200E+00 0.1858913E-01 0.1575849E+01 -0.4676536E+01 0.2683842E-01 -0.2479684E-01 0.2041581E-02
106 0.206062 2.893114 -0.183145 0.5292721E-02 0.2196665E-01 0.5078806E-03 0.5042521E+00 -0.2183058E+01 0.4122638E-02 -0.2753614E-02 0.1369023E-02
107 -0.106734 2.895464 0.137101 0.5379739E-02 0.2190149E-01 0.5840713E-03 0.5196866E+00 -0.5878673E+01 0.4124494E-02 -0.2773616E-02 0.1350878E-02
114 0.187389 -0.201550 2.905595 0.5269111E-02 0.2193236E-01 0.5017965E-03 0.5012913E+00 -0.2099908E+01 0.4113497E-02 -0.2743904E-02 0.1369592E-02
115 0.541388 1.672780 0.540018 0.8623246E-02 0.3352007E-01 0.9091597E-03 0.7454632E+00 -0.1461880E+01 0.6627845E-02 -0.4875671E-02 0.1752174E-02
117 0.181643 0.192935 -2.902015 0.5262248E-02 0.2179786E-01 0.5068676E-03 0.5032899E+00 -0.2269840E+01 0.4090086E-02 -0.2730708E-02 0.1359378E-02
119 0.550426 0.510370 1.658061 0.8876472E-02 0.3453816E-01 0.9695107E-03 0.7592439E+00 -0.1467110E+01 0.6848980E-02 -0.5063420E-02 0.1785559E-02
120 1.049996 -2.174463 1.415008 0.2740818E-01 0.1095043E+00 0.1535803E-01 0.1567891E+01 -0.2948321E+01 0.2540449E-01 -0.2343292E-01 0.1971575E-02
128 0.164872 -2.895335 0.170643 0.5395782E-02 0.2213031E-01 0.5451039E-03 0.5168720E+00 -0.2730801E+01 0.4164991E-02 -0.2797404E-02 0.1367587E-02
135 1.668844 -0.528140 -0.549747 0.8960223E-02 0.3458625E-01 0.9831943E-03 0.7701483E+00 -0.1481041E+01 0.6874231E-02 -0.5101899E-02 0.1772332E-02
138 1.738452 -1.742850 -1.748867 0.1197393E-01 0.6015211E-01 0.2404629E-02 0.7179431E+00 -0.1245082E+01 0.1182476E-01 -0.8611492E-02 0.3213268E-02
146 1.385290 1.090481 -2.169247 0.2757936E-01 0.1116538E+00 0.1730077E-01 0.1553746E+01 -0.4500449E+01 0.2583736E-01 -0.2376128E-01 0.2076083E-02
149 1.755768 1.741766 1.741903 0.1197537E-01 0.6014000E-01 0.2405768E-02 0.7182323E+00 -0.1247385E+01 0.1182310E-01 -0.8611208E-02 0.3211896E-02
150 1.086642 2.181453 -1.388112 0.2694624E-01 0.1084262E+00 0.1612085E-01 0.1539251E+01 -0.4143736E+01 0.2502499E-01 -0.2294344E-01 0.2081554E-02
157 2.894578 -0.163373 0.157332 0.5291277E-02 0.2181516E-01 0.5424006E-03 0.5075228E+00 -0.3140025E+01 0.4097181E-02 -0.2740571E-02 0.1356610E-02
158 2.900942 0.186389 -0.185337 0.5243195E-02 0.2171135E-01 0.5046898E-03 0.5022496E+00 -0.2302893E+01 0.4072913E-02 -0.2717989E-02 0.1354924E-02
159 2.173155 1.392410 -1.086342 0.2710002E-01 0.1091848E+00 0.1643656E-01 0.1543122E+01 -0.4302467E+01 0.2521770E-01 -0.2313919E-01 0.2078504E-02
171 1.394576 -1.078464 2.160423 0.2683734E-01 0.1075888E+00 0.1579586E-01 0.1540796E+01 -0.4003884E+01 0.2483865E-01 -0.2278010E-01 0.2058552E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.762749 -0.535305 -1.705990 0.4840305E-01 0.1980349E+00 0.9518260E-01 0.2236966E+01 0.1384609E-01 0.5146404E-01 -0.5341935E-01 -0.1955313E-02
58 -1.705373 -1.744555 -0.530849 0.4807455E-01 0.1958367E+00 0.9322301E-01 0.2236545E+01 0.1291221E-01 0.5088936E-01 -0.5281954E-01 -0.1930178E-02
60 -3.140020 3.246417 -0.066434 0.2525411E+00 0.9176427E+00 0.3437234E+01 0.7576926E+01 0.2075847E-02 0.4426451E+00 -0.6558795E+00 -0.2132344E+00
61 -3.025386 -0.874858 -1.956645 0.1545598E+00 0.6095131E+00 0.1282422E+01 0.5032582E+01 0.5035800E-01 0.2293949E+00 -0.3064115E+00 -0.7701662E-01
65 -2.798841 -0.570894 1.774154 0.1508930E+00 0.6361930E+00 0.1293383E+01 0.4632400E+01 0.1355162E-01 0.2288280E+00 -0.2986078E+00 -0.6977976E-01
67 -2.894518 0.006076 -0.001140 0.5480438E-02 0.2201276E-01 0.6616641E-03 0.5332908E+00 0.3405824E+01 0.4157927E-02 -0.2812664E-02 0.1345263E-02
70 -3.266555 0.048769 -3.149633 0.2523245E+00 0.9203514E+00 0.3441633E+01 0.7543831E+01 0.1423492E-02 0.4426826E+00 -0.6552773E+00 -0.2125947E+00
71 -3.010483 0.866436 1.957980 0.1481847E+00 0.5843102E+00 0.1169267E+01 0.4893750E+01 0.4308541E-01 0.2165296E+00 -0.2869816E+00 -0.7045200E-01
72 -3.257363 -0.064049 3.150712 0.2526259E+00 0.9179932E+00 0.3439931E+01 0.7578271E+01 0.1339969E-02 0.4428656E+00 -0.6562328E+00 -0.2133673E+00
74 -2.799219 0.565445 -1.777536 0.1461595E+00 0.6174868E+00 0.1210428E+01 0.4525820E+01 0.1194187E-01 0.2193576E+00 -0.2843434E+00 -0.6498586E-01
77 -2.967120 -2.019635 -0.839131 0.1276285E+00 0.5024655E+00 0.8431390E+00 0.4436968E+01 0.2006367E-01 0.1766369E+00 -0.2276574E+00 -0.5102051E-01
78 -2.749102 -1.831329 0.553400 0.1299748E+00 0.5459522E+00 0.9354400E+00 0.4209433E+01 0.1239461E-01 0.1867483E+00 -0.2370085E+00 -0.5026021E-01
80 -0.545446 2.739753 -1.847306 0.1201257E+00 0.5013352E+00 0.7699233E+00 0.4019865E+01 0.1274030E-02 0.1675267E+00 -0.2097196E+00 -0.4219290E-01
81 -1.843257 -0.556593 2.762415 0.1349981E+00 0.5651181E+00 0.1012371E+01 0.4331982E+01 0.1108242E-01 0.1961898E+00 -0.2511000E+00 -0.5491023E-01
82 -2.034098 -0.849501 -2.976889 0.1380412E+00 0.5412591E+00 0.9984952E+00 0.4694140E+01 0.3122094E-01 0.1960743E+00 -0.2568338E+00 -0.6075950E-01
86 -1.850211 0.543876 -2.764215 0.1284359E+00 0.5380578E+00 0.9095888E+00 0.4187246E+01 0.1305197E-01 0.1835505E+00 -0.2325865E+00 -0.4903604E-01
91 -2.023811 0.840092 2.974627 0.1328473E+00 0.5231542E+00 0.9201945E+00 0.4555873E+01 0.2549516E-01 0.1865017E+00 -0.2422148E+00 -0.5571314E-01
92 -1.746861 0.529199 1.710935 0.4698188E-01 0.1912777E+00 0.8806123E-01 0.2203770E+01 0.1336712E-01 0.4944344E-01 -0.5106747E-01 -0.1624025E-02
94 -1.947337 3.006530 0.865715 0.1458250E+00 0.5742684E+00 0.1128145E+01 0.4847878E+01 0.4127427E-01 0.2117107E+00 -0.2798543E+00 -0.6814360E-01
97 -0.866512 -1.956761 -3.022563 0.1351769E+00 0.5288748E+00 0.9381634E+00 0.4639070E+01 0.5354574E-01 0.1903744E+00 -0.2485302E+00 -0.5815574E-01
98 -0.838557 -2.957181 -2.035950 0.1200836E+00 0.4677387E+00 0.7202012E+00 0.4306087E+01 0.3365818E-01 0.1618783E+00 -0.2068218E+00 -0.4494359E-01
101 -1.697203 1.743034 0.536108 0.4704563E-01 0.1910189E+00 0.8798052E-01 0.2211748E+01 0.1205594E-01 0.4944006E-01 -0.5112539E-01 -0.1685329E-02
102 -0.874154 1.952008 3.022537 0.1502699E+00 0.5922588E+00 0.1205541E+01 0.4941837E+01 0.4538998E-01 0.2206618E+00 -0.2932588E+00 -0.7259704E-01
105 -0.573530 -1.782375 2.814931 0.1375154E+00 0.5790616E+00 0.1040764E+01 0.4359872E+01 0.1924932E-01 0.2017034E+00 -0.2586414E+00 -0.5693797E-01
108 0.055821 3.142457 3.263171 0.2523837E+00 0.9188616E+00 0.3437902E+01 0.7559016E+01 0.2472628E-02 0.4425473E+00 -0.6553793E+00 -0.2128319E+00
109 -0.841813 2.964463 2.024812 0.1361664E+00 0.5354227E+00 0.9694278E+00 0.4638380E+01 0.2878433E-01 0.1927160E+00 -0.2515764E+00 -0.5886035E-01
110 -0.533223 1.699520 1.758269 0.4787763E-01 0.1955676E+00 0.9249503E-01 0.2224355E+01 0.1232397E-01 0.5072008E-01 -0.5254827E-01 -0.1828192E-02
111 -0.033197 -0.017662 -2.906930 0.5333585E-02 0.2141011E-01 0.6332193E-03 0.5240342E+00 0.2735403E+01 0.4035836E-02 -0.2719145E-02 0.1316691E-02
112 -0.472258 -0.464540 -0.474887 0.1860827E+00 0.5134581E+00 0.1373990E+01 0.8139882E+01 0.3109166E-02 0.2597217E+00 -0.3910788E+00 -0.1313572E+00
116 0.539119 -1.714854 1.762547 0.4238333E-01 0.1789497E+00 0.7408733E-01 0.1983995E+01 0.1531698E-01 0.4461808E-01 -0.4449875E-01 0.1193334E-03
118 -0.459545 0.467289 0.470549 0.1842999E+00 0.5063996E+00 0.1341661E+01 0.8121978E+01 0.2917200E-03 0.2557735E+00 -0.3849472E+00 -0.1291736E+00
122 -0.583828 1.772270 -2.815937 0.1439203E+00 0.6070021E+00 0.1150659E+01 0.4487037E+01 0.2300101E-01 0.2146520E+00 -0.2775536E+00 -0.6290152E-01
123 0.527185 1.704615 -1.768699 0.4419504E-01 0.1859969E+00 0.8160411E-01 0.2046743E+01 0.1955068E-01 0.4686148E-01 -0.4722373E-01 -0.3622547E-03
124 0.003311 -2.901248 0.001223 0.5431210E-02 0.2168247E-01 0.6486200E-03 0.5333335E+00 0.2875452E+01 0.4095577E-02 -0.2770538E-02 0.1325039E-02
125 -0.544591 -2.748746 1.854597 0.1153500E+00 0.4819822E+00 0.7060290E+00 0.3907915E+01 0.4789453E-02 0.1588114E+00 -0.1971273E+00 -0.3831587E-01
126 -0.060566 -3.143363 3.267393 0.2414997E+00 0.8617287E+00 0.3086281E+01 0.7489227E+01 0.1321685E-02 0.4125249E+00 -0.6096176E+00 -0.1970927E+00
129 -0.538070 -1.701627 -1.764720 0.4214523E-01 0.1772890E+00 0.7266568E-01 0.1983865E+01 0.7827782E-02 0.4420306E-01 -0.4408387E-01 0.1191894E-03
130 -0.040158 2.897844 0.069449 0.5382349E-02 0.2165018E-01 0.6269237E-03 0.5261443E+00 0.5533656E+01 0.4082993E-02 -0.2753441E-02 0.1329551E-02
131 0.563986 1.767808 2.798961 0.1514245E+00 0.6351429E+00 0.1296044E+01 0.4667330E+01 0.1536967E-01 0.2293747E+00 -0.2999637E+00 -0.7058900E-01
132 -0.072303 3.133362 -3.259466 0.2412520E+00 0.8646326E+00 0.3089906E+01 0.7451318E+01 0.6897250E-03 0.4125493E+00 -0.6089404E+00 -0.1963911E+00
133 0.480440 -0.478012 0.459199 0.1879438E+00 0.5205226E+00 0.1408474E+01 0.8163700E+01 0.2167034E-02 0.2638117E+00 -0.3974927E+00 -0.1336810E+00
134 0.478560 0.475821 -0.477205 0.1894379E+00 0.5264926E+00 0.1436167E+01 0.8178348E+01 0.6975648E-03 0.2671587E+00 -0.4026943E+00 -0.1355356E+00
136 0.863432 -1.965851 3.025137 0.1502606E+00 0.5858615E+00 0.1178908E+01 0.4995282E+01 0.6846753E-01 0.2195829E+00 -0.2927004E+00 -0.7311752E-01
137 0.567465 -1.774062 -2.802195 0.1457376E+00 0.6089824E+00 0.1168784E+01 0.4566964E+01 0.2442300E-01 0.2173804E+00 -0.2825152E+00 -0.6513482E-01
139 0.554065 2.755781 1.848836 0.1290881E+00 0.5408359E+00 0.9200097E+00 0.4201050E+01 0.1423954E-01 0.1848093E+00 -0.2344095E+00 -0.4960029E-01
140 1.845230 0.553208 2.739518 0.1205853E+00 0.5033425E+00 0.7773921E+00 0.4029399E+01 0.4346650E-02 0.1683974E+00 -0.2109592E+00 -0.4256177E-01
141 0.837258 2.965736 -2.041431 0.1118785E+00 0.4336555E+00 0.6163055E+00 0.4127744E+01 0.2553312E-01 0.1468600E+00 -0.1853062E+00 -0.3844616E-01
142 3.030108 0.869903 -1.953237 0.1463815E+00 0.5705883E+00 0.1114511E+01 0.4910219E+01 0.6564353E-01 0.2118361E+00 -0.2810252E+00 -0.6918904E-01
143 2.039788 0.843819 -2.954363 0.1166487E+00 0.4504204E+00 0.6727025E+00 0.4260509E+01 0.3045399E-01 0.1550293E+00 -0.1974534E+00 -0.4242415E-01
145 1.768886 0.538630 -1.699301 0.4427529E-01 0.1863265E+00 0.8187278E-01 0.2049310E+01 0.1089820E-01 0.4696445E-01 -0.4734727E-01 -0.3828206E-03
147 1.764880 -2.809965 -0.567862 0.1523872E+00 0.6406259E+00 0.1317733E+01 0.4676520E+01 0.1655228E-01 0.2316001E+00 -0.3030438E+00 -0.7144366E-01
148 1.946823 -3.035101 0.877417 0.1551500E+00 0.6098641E+00 0.1290680E+01 0.5061741E+01 0.5259034E-01 0.2302679E+00 -0.3080699E+00 -0.7780191E-01
151 1.780218 2.820271 0.572513 0.1421094E+00 0.5994080E+00 0.1119312E+01 0.4448998E+01 0.2342427E-01 0.2110165E+00 -0.2721811E+00 -0.6116454E-01
152 3.135203 3.279135 0.052277 0.2413740E+00 0.8644425E+00 0.3091654E+01 0.7459241E+01 0.4051143E-03 0.4127440E+00 -0.6093773E+00 -0.1966333E+00
153 1.962682 3.042361 -0.873723 0.1517938E+00 0.5916264E+00 0.1205783E+01 0.5031018E+01 0.7027139E-01 0.2226245E+00 -0.2973424E+00 -0.7471792E-01
154 1.850089 -0.540576 -2.739566 0.1153269E+00 0.4769589E+00 0.6986888E+00 0.3947752E+01 0.5624514E-02 0.1579480E+00 -0.1966562E+00 -0.3870824E-01
155 1.768244 -0.529854 1.690794 0.4297151E-01 0.1803578E+00 0.7600480E-01 0.2014246E+01 0.1531326E-01 0.4519651E-01 -0.4530357E-01 -0.1070557E-03
156 2.032528 -0.831762 2.953521 0.1119813E+00 0.4335445E+00 0.6159511E+00 0.4135127E+01 0.2531126E-01 0.1469558E+00 -0.1855255E+00 -0.3856970E-01
160 1.702802 1.781396 -0.539877 0.4335260E-01 0.1826209E+00 0.7803289E-01 0.2018775E+01 0.1372818E-01 0.4579809E-01 -0.4594095E-01 -0.1428631E-03
161 1.697644 -1.764519 0.531747 0.4965794E-01 0.2032145E+00 0.1013526E+00 0.2274956E+01 0.1234971E-01 0.5313175E-01 -0.5545988E-01 -0.2328127E-02
162 2.744839 -1.850545 -0.542791 0.1269455E+00 0.5315092E+00 0.8860829E+00 0.4157169E+01 0.1302248E-01 0.1806504E+00 -0.2284235E+00 -0.4777312E-01
163 2.809727 0.580323 1.766531 0.1506413E+00 0.6295168E+00 0.1256760E+01 0.4668522E+01 0.2740855E-01 0.2273742E+00 -0.2973691E+00 -0.6999497E-01
164 3.134240 -3.268134 -0.050285 0.2514957E+00 0.9202342E+00 0.3426979E+01 0.7503532E+01 0.1956779E-02 0.4410810E+00 -0.6521034E+00 -0.2110224E+00
165 2.958983 -2.038457 0.851421 0.1327204E+00 0.5200620E+00 0.9158152E+00 0.4575662E+01 0.2747984E-01 0.1858282E+00 -0.2416409E+00 -0.5581267E-01
166 2.964844 2.050860 -0.843172 0.1171608E+00 0.4528218E+00 0.6799258E+00 0.4268972E+01 0.3003301E-01 0.1560155E+00 -0.1988255E+00 -0.4281000E-01
167 2.749811 1.865146 0.537047 0.1115811E+00 0.4619240E+00 0.6513387E+00 0.3857986E+01 0.7145745E-02 0.1512413E+00 -0.1870017E+00 -0.3576034E-01
168 3.016254 -0.862262 1.953580 0.1385699E+00 0.5409964E+00 0.9893240E+00 0.4726435E+01 0.5712110E-01 0.1967071E+00 -0.2581651E+00 -0.6145799E-01
169 2.807531 -0.573133 -1.767795 0.1430836E+00 0.6033030E+00 0.1134953E+01 0.4470890E+01 0.2230996E-01 0.2129380E+00 -0.2750503E+00 -0.6211230E-01
170 2.902094 -0.028276 0.024283 0.5311262E-02 0.2135292E-01 0.6256674E-03 0.5217778E+00 0.2916005E+01 0.4023047E-02 -0.2707866E-02 0.1315181E-02
172 3.256476 0.075573 3.127313 0.2412493E+00 0.8617449E+00 0.3081682E+01 0.7476146E+01 0.2084489E-02 0.4120629E+00 -0.6086896E+00 -0.1966267E+00
173 -3.138988 -3.252224 0.066980 0.2517240E+00 0.9172960E+00 0.3421864E+01 0.7538959E+01 0.1923842E-02 0.4410267E+00 -0.6527294E+00 -0.2117027E+00
174 -2.961742 2.016798 0.841690 0.1339913E+00 0.5274650E+00 0.9371495E+00 0.4583676E+01 0.2604774E-01 0.1886495E+00 -0.2454328E+00 -0.5678326E-01
175 -2.747574 1.831308 -0.557086 0.1348146E+00 0.5671839E+00 0.1014422E+01 0.4306430E+01 0.1161449E-01 0.1963030E+00 -0.2508101E+00 -0.5450707E-01
176 -1.955524 -3.010521 -0.868693 0.1523519E+00 0.5973450E+00 0.1237204E+01 0.5013425E+01 0.4872807E-01 0.2243385E+00 -0.2993408E+00 -0.7500228E-01
177 -1.761823 2.789200 -0.568947 0.1518363E+00 0.6362822E+00 0.1302131E+01 0.4680108E+01 0.1458351E-01 0.2301249E+00 -0.3011793E+00 -0.7105438E-01
178 -1.767406 -2.796033 0.575068 0.1570216E+00 0.6587025E+00 0.1401639E+01 0.4781043E+01 0.1799239E-01 0.2410039E+00 -0.3173323E+00 -0.7632833E-01
179 0.067888 -3.136431 -3.261476 0.2417048E+00 0.8610158E+00 0.3087554E+01 0.7506039E+01 0.2652311E-02 0.4127867E+00 -0.6103195E+00 -0.1975328E+00
180 0.550884 -2.753754 -1.850876 0.1203652E+00 0.5028659E+00 0.7751467E+00 0.4020956E+01 0.4555878E-02 0.1680611E+00 -0.2104056E+00 -0.4234458E-01
181 0.838065 -2.974813 2.040316 0.1192740E+00 0.4639025E+00 0.7099466E+00 0.4293017E+01 0.3137285E-01 0.1602980E+00 -0.2046203E+00 -0.4432234E-01
182 0.859318 1.960252 -3.021973 0.1454759E+00 0.5663219E+00 0.1097730E+01 0.4896301E+01 0.6548257E-01 0.2099238E+00 -0.2782670E+00 -0.6834328E-01
183 3.261983 -0.059491 -3.126975 0.2411274E+00 0.8649008E+00 0.3088262E+01 0.7442598E+01 0.6789507E-03 0.4123630E+00 -0.6085008E+00 -0.1961378E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
69 -1.093321 -1.105818 1.123954 0.5145998E-02 0.2007692E-01 0.1461545E-03 0.5264601E+00 -0.7489620E-01 0.3786557E-02 -0.2553885E-02 0.1232673E-02
76 1.124551 1.118786 1.099562 0.5153318E-02 0.1996833E-01 0.1447185E-03 0.5305785E+00 -0.4417309E-01 0.3769504E-02 -0.2546925E-02 0.1222579E-02
79 -1.100292 1.103127 -1.128684 0.5228596E-02 0.2036923E-01 0.1500881E-03 0.5328607E+00 -0.5820993E-01 0.3847121E-02 -0.2601933E-02 0.1245188E-02
83 -2.320016 0.016139 0.010985 0.4774921E-02 0.1959554E-01 0.1821933E-03 0.4761381E+00 -0.2586695E+00 0.3654680E-02 -0.2410476E-02 0.1244204E-02
96 0.021626 -0.043913 2.320295 0.4634139E-02 0.1893912E-01 0.1704838E-03 0.4686715E+00 -0.3548434E+00 0.3526362E-02 -0.2317945E-02 0.1208417E-02
104 1.109006 -1.117013 -1.123516 0.5245487E-02 0.2026199E-01 0.1489234E-03 0.5385683E+00 -0.9298020E-01 0.3831684E-02 -0.2597871E-02 0.1233813E-02
113 -0.005657 0.013093 -2.329484 0.4631413E-02 0.1887181E-01 0.1724096E-03 0.4698821E+00 -0.3399372E+00 0.3514781E-02 -0.2311611E-02 0.1203170E-02
121 0.020905 2.326257 0.011713 0.4689159E-02 0.1913155E-01 0.1766144E-03 0.4731745E+00 -0.3192088E+00 0.3565781E-02 -0.2348676E-02 0.1217106E-02
127 -0.014960 -2.321493 -0.020870 0.4714180E-02 0.1916487E-01 0.1755718E-03 0.4765599E+00 -0.3082677E+00 0.3574696E-02 -0.2358173E-02 0.1216522E-02
144 2.337853 0.013392 -0.012452 0.4648926E-02 0.1895498E-01 0.1768567E-03 0.4707724E+00 -0.3515468E+00 0.3530974E-02 -0.2323205E-02 0.1207770E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 116 1 13 2.415205 2.416839 31
2 105 1 24 1.921269 1.921839 28
3 125 1 26 1.993424 1.994022 28
4 136 1 33 1.899493 1.900257 29
5 181 1 39 1.992640 1.993522 27
6 126 1 41 1.714450 1.714465 24
7 129 2 14 2.419856 2.421366 30
8 137 2 21 1.899569 1.900166 27
9 180 2 28 1.976099 1.976610 27
10 97 2 36 1.941091 1.941935 27
11 98 2 37 1.990290 1.991199 27
12 179 2 42 1.714211 1.714224 23
13 123 3 15 2.398041 2.399914 30
14 122 3 23 1.903152 1.903697 26
15 80 3 25 1.977366 1.977917 26
16 182 3 34 1.912799 1.913610 26
17 141 3 40 2.019540 2.020305 29
18 132 3 43 1.714783 1.714799 23
19 110 4 16 2.386031 2.387733 32
20 131 4 22 1.908352 1.908836 28
21 139 4 27 1.971441 1.971824 27
22 102 4 35 1.922590 1.923248 27
23 109 4 38 1.962383 1.963060 27
24 108 4 44 1.724778 1.724785 25
25 161 5 13 2.369451 2.371198 27
26 162 5 18 1.978327 1.978700 25
27 147 5 28 1.905638 1.906112 25
28 165 5 29 1.973384 1.974045 26
29 148 5 39 1.910591 1.911226 25
30 164 5 45 1.725987 1.725991 21
31 160 6 15 2.405766 2.407671 27
32 167 6 20 2.007848 2.008473 27
33 151 6 27 1.908004 1.908563 25
34 166 6 31 2.001115 2.002001 28
35 153 6 40 1.895297 1.896039 24
36 152 6 46 1.714564 1.714578 23
37 101 7 16 2.394826 2.396521 30
38 175 7 19 1.953961 1.954323 27
39 177 7 25 1.907530 1.908002 27
40 174 7 32 1.968681 1.969357 26
41 94 7 38 1.934711 1.935403 28
42 60 7 47 1.724606 1.724611 23
43 58 8 14 2.384085 2.385830 30
44 78 8 17 1.968611 1.968959 27
45 178 8 26 1.894266 1.894726 29
46 77 8 30 1.988001 1.988674 25
47 176 8 37 1.918214 1.918874 27
48 173 8 48 1.725751 1.725755 23
49 55 9 14 2.380345 2.382133 30
50 74 9 19 1.921408 1.921849 28
51 86 9 23 1.973519 1.973909 27
52 61 9 30 1.911578 1.912222 26
53 82 9 36 1.957446 1.958109 27
54 70 9 49 1.724809 1.724812 23
55 92 10 16 2.394174 2.395897 30
56 65 10 17 1.909210 1.909646 27
57 81 10 24 1.954084 1.954489 27
58 71 10 32 1.928276 1.928953 26
59 91 10 35 1.971906 1.972589 29
60 72 10 50 1.724453 1.724457 22
61 155 11 13 2.411255 2.412816 27
62 163 11 20 1.886354 1.886931 25
63 140 11 22 1.975556 1.976073 31
64 168 11 29 1.931495 1.932338 28
65 156 11 33 2.019685 2.020466 26
66 172 11 51 1.714893 1.714907 24
67 145 12 15 2.397782 2.399617 27
68 169 12 18 1.905535 1.906087 27
69 154 12 21 1.994793 1.995427 25
70 142 12 31 1.909862 1.910646 30
71 143 12 34 2.003369 2.004195 25
72 183 12 52 1.714963 1.714978 24
73 133 13 53 1.693500 1.693504 25
74 112 14 53 1.697730 1.697735 25
75 134 15 53 1.690167 1.690169 23
76 118 16 53 1.701831 1.701834 24
77 67 17 19 3.260251 3.269007 35
78 170 18 20 3.266262 3.276232 35
79 111 21 23 3.263285 3.272589 35
80 130 25 27 3.265192 3.278187 35
81 124 26 28 3.262719 3.271727 35

Timing

Factor
Cpu 178293.04
System 537.19
Elapsed 179669.66


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