GENERAL INFO

Title: /AsTaW As01Ta06W05O39-3H-iso-20162883
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114883
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta6W5
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: -10
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 0.77
System 0.05
Elapsed 2.06

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.07
Elapsed 2.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.71
System 0.07
Elapsed 3.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.45

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.4747 eV
Kinetic Energy 422.3367 eV
Coulomb (Steric+OrbInt) Energy 17.9800 eV
XC Energy -438.4848 eV
Solvation -118.4080 eV
Total Bonding Energy -479.0507 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060254
Orthogonalized Fragments: 0.00040581325337
SCF: 0.00029962360933

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
-5.61442359 -10.13955309 -16.04209441 19.79093434

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.72728865 -19.01918316 -5.67741785 16.31692534 31.75252681 -5.58963669

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.305320 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.550 41.797 233.610 324.957
Internal Energy (kcal.mol-1): 0.889 0.889 137.033 138.811
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.302 228.263
G (kJ.mol-1 // kcal.mol-1) -46043.5 // -11004.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.112930 -2.561740 2.610080
Ta 0.152885 2.481340 -2.581341
Ta -0.065386 2.573246 2.638767
Ta 2.563186 2.625582 -0.058360
Ta -2.585821 0.144626 2.658643
Ta 2.613040 -0.117600 2.578091
As -0.061009 -0.029151 -0.013798
W 2.519945 -2.644278 0.078392
W -2.560875 2.583731 0.156786
W -2.619363 -2.516504 -0.046028
W -2.647942 -0.090553 -2.529766
W 2.706645 0.101416 -2.543605
O 0.935721 -1.009024 0.973673
O -1.140721 -0.952250 -0.947078
O 0.972889 0.927972 -0.988450
O -0.978046 1.000201 1.019874
O -3.138066 -1.207683 1.184177
O 3.116490 -1.153687 -1.156368
O -3.090723 1.120250 -1.131387
O 3.097364 1.215279 1.198588
O 1.378910 -1.225415 -3.089005
O 1.206964 1.205216 3.150839
O -1.232878 1.006362 -3.062653
O -1.256082 -1.224994 3.110129
O -1.227938 2.932778 -1.179014
O -1.218304 -3.040681 1.096393
O 1.155424 3.153420 1.193824
O 1.239512 -3.011446 -1.184565
O 3.433096 -1.572244 1.467667
O -3.528255 -1.549579 -1.491251
O 3.486070 1.522570 -1.543746
O -3.497468 1.550532 1.472473
O 1.533582 -1.568358 3.503637
O 1.593343 1.381917 -3.486373
O -1.594657 1.588641 3.525765
O -1.910862 -1.625095 -3.546389
O -1.569435 -3.482012 -1.532720
O -1.597477 3.490680 1.487769
O 1.545536 -3.509475 1.477307
O 1.517574 3.455897 -1.594071
O -0.219309 -3.894175 3.784348
O 3.980981 -0.186557 -3.729810
O -0.233152 3.655695 -3.896130
O 0.192664 3.876856 3.865094
O 3.781601 -3.840136 -0.254580
O 3.828405 3.890295 0.203269
O -3.789224 3.780360 -0.252885
O -3.833589 -3.773810 0.200758
O -3.918829 0.320385 -3.681630
O -3.903708 -0.156333 3.854620
O 3.909560 0.141323 3.811356
H -1.695883 -2.353938 -2.889965
H -0.604397 -3.290545 -1.363668
H 1.221279 -1.930307 -2.375380

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 79
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.112930 -2.561740 2.610080 0.3882647E+07
2 0.152885 2.481340 -2.581341 0.3882646E+07
3 -0.065386 2.573246 2.638767 0.3882647E+07
4 2.563186 2.625582 -0.058360 0.3882647E+07
5 -2.585821 0.144626 2.658643 0.3882647E+07
6 2.613040 -0.117600 2.578091 0.3882647E+07
7 -0.061009 -0.029151 -0.013798 0.4276086E+05
8 2.519945 -2.644278 0.078392 0.4361415E+07
9 -2.560875 2.583731 0.156786 0.4361415E+07
10 -2.619363 -2.516504 -0.046028 0.4361415E+07
11 -2.647942 -0.090553 -2.529766 0.4361415E+07
12 2.706645 0.101416 -2.543605 0.4361415E+07
13 0.935721 -1.009024 0.973673 0.3190144E+03
14 -1.140721 -0.952250 -0.947078 0.3190470E+03
15 0.972889 0.927972 -0.988450 0.3190061E+03
16 -0.978046 1.000201 1.019874 0.3189934E+03
17 -3.138066 -1.207683 1.184177 0.3188896E+03
18 3.116490 -1.153687 -1.156368 0.3188591E+03
19 -3.090723 1.120250 -1.131387 0.3188807E+03
20 3.097364 1.215279 1.198588 0.3188099E+03
21 1.378910 -1.225415 -3.089005 0.3187300E+03
22 1.206964 1.205216 3.150839 0.3188097E+03
23 -1.232878 1.006362 -3.062653 0.3188903E+03
24 -1.256082 -1.224994 3.110129 0.3188054E+03
25 -1.227938 2.932778 -1.179014 0.3188395E+03
26 -1.218304 -3.040681 1.096393 0.3188749E+03
27 1.155424 3.153420 1.193824 0.3188110E+03
28 1.239512 -3.011446 -1.184565 0.3190735E+03
29 3.433096 -1.572244 1.467667 0.3188819E+03
30 -3.528255 -1.549579 -1.491251 0.3189132E+03
31 3.486070 1.522570 -1.543746 0.3189082E+03
32 -3.497468 1.550532 1.472473 0.3188972E+03
33 1.533582 -1.568358 3.503637 0.3188521E+03
34 1.593343 1.381917 -3.486373 0.3188800E+03
35 -1.594657 1.588641 3.525765 0.3188496E+03
36 -1.910862 -1.625095 -3.546389 0.3186947E+03
37 -1.569435 -3.482012 -1.532720 0.3186903E+03
38 -1.597477 3.490680 1.487769 0.3189314E+03
39 1.545536 -3.509475 1.477307 0.3188852E+03
40 1.517574 3.455897 -1.594071 0.3188590E+03
41 -0.219309 -3.894175 3.784348 0.3190703E+03
42 3.980981 -0.186557 -3.729810 0.3191812E+03
43 -0.233152 3.655695 -3.896130 0.3190808E+03
44 0.192664 3.876856 3.865094 0.3190622E+03
45 3.781601 -3.840136 -0.254580 0.3191655E+03
46 3.828405 3.890295 0.203269 0.3190606E+03
47 -3.789224 3.780360 -0.252885 0.3191959E+03
48 -3.833589 -3.773810 0.200758 0.3191912E+03
49 -3.918829 0.320385 -3.681630 0.3191956E+03
50 -3.903708 -0.156333 3.854620 0.3190745E+03
51 3.909560 0.141323 3.811356 0.3190595E+03
52 -1.695883 -2.353938 -2.889965 0.4370970E+00
53 -0.604397 -3.290545 -1.363668 0.4438270E+00
54 1.221279 -1.930307 -2.375380 0.4253263E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.313084 -1.163981 -1.258728 0.3027837E-01 0.1262462E+00 0.2277831E-01 0.1605520E+01 -0.6142175E+01 0.2948648E-01 -0.2741142E-01 0.2075068E-02
56 1.437856 2.161886 -1.032573 0.2383867E-01 0.8656932E-01 0.9134055E-02 0.1571758E+01 -0.2484589E+01 0.2009764E-01 -0.1855295E-01 0.1544691E-02
57 -1.775745 -0.478005 0.655082 0.8115837E-02 0.3060238E-01 0.7505760E-03 0.7380406E+00 -0.1450665E+01 0.6041471E-02 -0.4432348E-02 0.1609123E-02
58 0.561171 0.526022 1.744669 0.7140913E-02 0.2638930E-01 0.5359232E-03 0.6914724E+00 -0.1406593E+01 0.5158528E-02 -0.3719731E-02 0.1438797E-02
59 -1.748700 0.601269 -0.442835 0.8948376E-02 0.3495857E-01 0.9697543E-03 0.7602678E+00 -0.1439338E+01 0.6933839E-02 -0.5128037E-02 0.1805802E-02
60 2.188396 1.440952 -1.013890 0.2299725E-01 0.8617620E-01 0.8907364E-02 0.1487142E+01 -0.2433528E+01 0.1970254E-01 -0.1786104E-01 0.1841507E-02
61 -3.068774 0.140951 0.208518 0.5254727E-02 0.2108082E-01 0.4760396E-03 0.5191697E+00 -0.2225182E+01 0.3969491E-02 -0.2668778E-02 0.1300713E-02
69 -1.832747 -1.792115 1.794702 0.1134311E-01 0.5340099E-01 0.1912278E-02 0.7389542E+00 -0.1267144E+01 0.1054437E-01 -0.7738490E-02 0.2805879E-02
71 -2.301773 -2.204661 -2.067208 0.1339145E-01 0.5959859E-01 0.2599627E-02 0.8731514E+00 -0.1357127E+01 0.1210137E-01 -0.9303099E-02 0.2798275E-02
72 -1.808542 1.675137 -1.793055 0.1175592E-01 0.5663187E-01 0.2164147E-02 0.7395707E+00 -0.1274341E+01 0.1118378E-01 -0.8209595E-02 0.2974186E-02
75 1.995909 -2.049071 2.019722 0.1137904E-01 0.4830045E-01 0.1254545E-02 0.8213057E+00 -0.1070380E+01 0.9702969E-02 -0.7330824E-02 0.2372145E-02
80 0.011665 -0.041568 3.042769 0.4345899E-02 0.1627537E-01 0.3186387E-03 0.4900214E+00 -0.4815095E+01 0.3044865E-02 -0.2020887E-02 0.1023977E-02
82 -0.566389 1.611955 -0.564043 0.8899216E-02 0.3365921E-01 0.9489950E-03 0.7824000E+00 -0.1503581E+01 0.6707158E-02 -0.4999514E-02 0.1707644E-02
84 -0.125879 -2.165421 -1.103341 0.7197496E-02 0.2784261E-01 0.8959412E-03 0.6640575E+00 -0.2481257E+01 0.5410813E-02 -0.3860975E-02 0.1549838E-02
85 -0.338431 -1.244987 -2.599405 0.3338911E-02 0.1282390E-01 0.1179183E-03 0.4008064E+00 -0.1301802E+01 0.2351478E-02 -0.1496983E-02 0.8544955E-03
86 0.406044 -0.860669 -1.755844 0.5200279E-02 0.2044084E-01 0.4305183E-03 0.5262097E+00 -0.2041433E+01 0.3854980E-02 -0.2599751E-02 0.1255230E-02
88 -0.602284 -0.570566 1.720682 0.7628797E-02 0.2808334E-01 0.6223700E-03 0.7254228E+00 -0.1432598E+01 0.5529402E-02 -0.4037969E-02 0.1491433E-02
89 -2.209394 1.055026 1.455166 0.2517751E-01 0.9465719E-01 0.1092434E-01 0.1574518E+01 -0.2492624E+01 0.2198617E-01 -0.2030805E-01 0.1678123E-02
96 -0.593841 -1.669361 0.551040 0.8854956E-02 0.3384515E-01 0.9480627E-03 0.7716625E+00 -0.1489840E+01 0.6729068E-02 -0.4996849E-02 0.1732220E-02
98 -1.569532 -1.912513 -1.942594 0.1166945E-01 0.5357843E-01 0.2089112E-02 0.7721599E+00 -0.1320254E+01 0.1065353E-01 -0.7912462E-02 0.2741073E-02
100 -0.317112 -0.623667 -3.092775 0.3113958E-02 0.1180045E-01 0.1102569E-03 0.3877654E+00 -0.1386826E+01 0.2157401E-02 -0.1364689E-02 0.7927125E-03
101 -0.570303 0.531499 -1.675601 0.8507538E-02 0.3272295E-01 0.8813018E-03 0.7466217E+00 -0.1482496E+01 0.6471811E-02 -0.4762884E-02 0.1708926E-02
103 0.305486 -1.434184 -1.680118 0.5181718E-02 0.2059270E-01 0.4438774E-03 0.5192257E+00 -0.2121548E+01 0.3877627E-02 -0.2607080E-02 0.1270547E-02
104 0.139408 -2.969978 0.108649 0.4989893E-02 0.1969642E-01 0.4228785E-03 0.5097741E+00 -0.2430092E+01 0.3701101E-02 -0.2478096E-02 0.1223005E-02
108 -1.025770 2.227770 1.486714 0.2454603E-01 0.9268723E-01 0.9779249E-02 0.1541330E+01 -0.2145779E+01 0.2140044E-01 -0.1962907E-01 0.1771371E-02
111 1.411383 -1.069924 2.196756 0.2384918E-01 0.8704104E-01 0.9651006E-02 0.1564390E+01 -0.2848661E+01 0.2018043E-01 -0.1860060E-01 0.1579832E-02
116 1.789138 1.833659 1.822871 0.1092047E-01 0.4817027E-01 0.1551648E-02 0.7689580E+00 -0.1253708E+01 0.9571750E-02 -0.7100932E-02 0.2470818E-02
118 0.360725 -1.728784 -0.722387 0.6853042E-02 0.2591034E-01 0.6950987E-03 0.6575757E+00 -0.1974752E+01 0.5028307E-02 -0.3579029E-02 0.1449278E-02
119 0.555426 1.723475 0.530239 0.7203857E-02 0.2665139E-01 0.5493270E-03 0.6947604E+00 -0.1411981E+01 0.5213413E-02 -0.3763977E-02 0.1449436E-02
124 1.068568 -2.235335 1.371365 0.2531443E-01 0.9618476E-01 0.1229684E-01 0.1563581E+01 -0.3368813E+01 0.2229715E-01 -0.2054812E-01 0.1749036E-02
125 1.229902 1.187793 -2.211743 0.2605816E-01 0.1021162E+00 0.1547567E-01 0.1545580E+01 -0.1113708E+02 0.2359556E-01 -0.2166208E-01 0.1933487E-02
126 1.694995 0.529513 0.568356 0.7162678E-02 0.2663217E-01 0.5520709E-03 0.6886507E+00 -0.1417937E+01 0.5202872E-02 -0.3747703E-02 0.1455170E-02
127 2.152895 -1.058644 1.414683 0.2483641E-01 0.9437836E-01 0.1142127E-01 0.1543674E+01 -0.2952138E+01 0.2180012E-01 -0.2000565E-01 0.1794472E-02
130 0.069248 2.965899 -0.099808 0.4838395E-02 0.1849996E-01 0.4204312E-03 0.5155584E+00 -0.6339758E+01 0.3480735E-02 -0.2336481E-02 0.1144254E-02
138 2.041311 1.993246 -2.037641 0.1149238E-01 0.4881917E-01 0.1327753E-02 0.8261130E+00 -0.1101119E+01 0.9816952E-02 -0.7429111E-02 0.2387842E-02
142 1.709965 -0.577135 -0.521827 0.7468921E-02 0.2933853E-01 0.6574194E-03 0.6703032E+00 -0.1397613E+01 0.5709159E-02 -0.4083686E-02 0.1625473E-02
146 1.960060 -1.778818 -1.729618 0.1573246E-01 0.7471276E-01 0.4425517E-02 0.9110581E+00 -0.1440642E+01 0.1528828E-01 -0.1189837E-01 0.3389911E-02
147 3.057082 -0.079492 0.114237 0.4978767E-02 0.1935315E-01 0.4611653E-03 0.5168895E+00 -0.5226002E+01 0.3642335E-02 -0.2446383E-02 0.1195953E-02
172 -1.132121 1.388052 2.247046 0.2483474E-01 0.9173097E-01 0.1206038E-01 0.1588047E+01 -0.5597178E+01 0.2135821E-01 -0.1978367E-01 0.1574536E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -3.333316 0.129780 -3.150930 0.2272446E+00 0.8482968E+00 0.2802632E+01 0.6874185E+01 0.4185289E-02 0.3843557E+00 -0.5566371E+00 -0.1722815E+00
63 -1.858897 -0.509019 -1.698710 0.5189261E-01 0.2070150E+00 0.1109850E+00 0.2403184E+01 0.2195498E-01 0.5523148E-01 -0.5870919E-01 -0.3477717E-02
64 -1.746118 0.555336 1.800566 0.4044534E-01 0.1694801E+00 0.6871673E-01 0.1937650E+01 0.1715230E-01 0.4192972E-01 -0.4148943E-01 0.4402937E-03
65 -1.842868 -1.695972 -0.483798 0.5417714E-01 0.2151744E+00 0.1210602E+00 0.2484177E+01 0.1721124E-01 0.5813454E-01 -0.6247549E-01 -0.4340942E-02
66 -3.273912 -3.194738 0.085101 0.2263581E+00 0.8468366E+00 0.2783999E+01 0.6841324E+01 0.1965560E-02 0.3825346E+00 -0.5533600E+00 -0.1708254E+00
68 -3.084438 -1.994307 -0.816675 0.1369302E+00 0.5404192E+00 0.9808201E+00 0.4638539E+01 0.5337463E-01 0.1945180E+00 -0.2539312E+00 -0.5941321E-01
70 -2.883362 -1.812726 0.612531 0.1693285E+00 0.6938703E+00 0.1614703E+01 0.5146971E+01 0.1760126E-01 0.2644505E+00 -0.3554334E+00 -0.9098290E-01
73 -3.097222 -0.864197 -1.970142 0.1269299E+00 0.4864851E+00 0.8101751E+00 0.4540989E+01 0.1932562E-01 0.1731277E+00 -0.2246340E+00 -0.5150638E-01
74 -3.223451 3.229053 -0.063338 0.2277732E+00 0.8419952E+00 0.2794717E+01 0.6952503E+01 0.2686971E-02 0.3842481E+00 -0.5579974E+00 -0.1737493E+00
76 -1.737399 1.754679 0.575472 0.4669901E-01 0.1846982E+00 0.8405180E-01 0.2259418E+01 0.1615385E-01 0.4817097E-01 -0.5016739E-01 -0.1996419E-02
78 -2.867426 -0.569169 1.878079 0.9811340E-01 0.4263749E+00 0.5401558E+00 0.3373148E+01 0.2006032E-01 0.1309885E+00 -0.1553834E+00 -0.2439483E-01
79 -3.293288 -0.015984 3.300799 0.2043870E+00 0.7709563E+00 0.2251944E+01 0.6338776E+01 0.2661630E-02 0.3321144E+00 -0.4714897E+00 -0.1393753E+00
81 -2.869076 0.555996 -1.780217 0.1548197E+00 0.6518597E+00 0.1364292E+01 0.4718848E+01 0.2354087E-01 0.2368110E+00 -0.3106572E+00 -0.7384614E-01
83 -2.252787 -0.912673 -3.045626 0.1331969E+00 0.4948515E+00 0.8845560E+00 0.4837584E+01 0.1072433E+00 0.1822205E+00 -0.2407281E+00 -0.5850762E-01
90 -2.826786 1.804389 -0.523354 0.1148449E+00 0.4749112E+00 0.6989382E+00 0.3937196E+01 0.1637379E-01 0.1570610E+00 -0.1953941E+00 -0.3833317E-01
91 -2.050929 -3.010105 -0.822473 0.1112658E+00 0.4022035E+00 0.5758253E+00 0.4409984E+01 0.7854740E-01 0.1409385E+00 -0.1813262E+00 -0.4038767E-01
92 -1.866003 -2.783725 0.563393 0.1640498E+00 0.6749437E+00 0.1510872E+01 0.5019247E+01 0.1265099E-01 0.2536452E+00 -0.3385544E+00 -0.8490923E-01
93 -0.870673 3.043879 2.028178 0.8889988E-01 0.3688947E+00 0.4120164E+00 0.3307852E+01 0.6638779E-02 0.1123261E+00 -0.1324286E+00 -0.2010248E-01
94 -1.847722 2.755137 -0.554966 0.1488363E+00 0.6167480E+00 0.1228673E+01 0.4670397E+01 0.1257432E-01 0.2228104E+00 -0.2914338E+00 -0.6862340E-01
95 -2.036986 3.054974 0.869166 0.1698297E+00 0.6579513E+00 0.1542644E+01 0.5454759E+01 0.4695511E-01 0.2591988E+00 -0.3539098E+00 -0.9471097E-01
99 -1.876697 -0.583097 2.888445 0.1322702E+00 0.5587713E+00 0.9957866E+00 0.4234632E+01 0.1384870E-01 0.1917198E+00 -0.2437468E+00 -0.5202702E-01
102 -1.886461 0.495215 -2.802399 0.1701008E+00 0.6946557E+00 0.1627782E+01 0.5180292E+01 0.9181870E-02 0.2657143E+00 -0.3577646E+00 -0.9205033E-01
105 0.032785 -3.195898 -1.304364 0.2941807E-01 0.9178649E-01 0.3431611E-01 0.2104705E+01 0.7172802E-02 0.2334706E-01 -0.2374750E-01 -0.4004378E-03
107 -0.875162 2.045551 3.096114 0.1155703E+00 0.4729944E+00 0.7173954E+00 0.3994852E+01 0.4102495E-02 0.1575633E+00 -0.1968781E+00 -0.3931474E-01
110 -0.507185 1.748494 1.791824 0.4154294E-01 0.1755010E+00 0.7459642E-01 0.1956572E+01 0.1912934E-01 0.4355767E-01 -0.4324010E-01 0.3175714E-03
112 -0.613357 -1.849536 2.865797 0.1268791E+00 0.5374265E+00 0.9143274E+00 0.4107818E+01 0.1489721E-01 0.1815565E+00 -0.2287564E+00 -0.4719988E-01
113 -0.256402 -1.406879 -3.307768 0.4473517E-02 0.1568119E-01 0.4538697E-03 0.5337230E+00 0.3923812E-01 0.2962257E-02 -0.2004217E-02 0.9580403E-03
114 0.248501 -1.129179 -1.855806 0.5318736E-02 0.2105315E-01 0.6060509E-03 0.5304489E+00 0.4570086E+00 0.3974176E-02 -0.2685064E-02 0.1289112E-02
115 -0.585511 -0.472390 -0.462951 0.1852858E+00 0.4928181E+00 0.1300235E+01 0.8420350E+01 0.2537882E-01 0.2550405E+00 -0.3868766E+00 -0.1318360E+00
120 -0.501708 0.467268 0.482792 0.1759689E+00 0.4561410E+00 0.1139675E+01 0.8347835E+01 0.5561047E-02 0.2346814E+00 -0.3553275E+00 -0.1206461E+00
121 0.065470 -1.972392 -1.041115 0.7313325E-02 0.2780400E-01 0.1186165E-02 0.6829108E+00 0.1390455E+01 0.5425153E-02 -0.3899305E-02 0.1525848E-02
122 -0.064288 -3.277014 3.240222 0.2032809E+00 0.7720386E+00 0.2238166E+01 0.6272903E+01 0.2035680E-02 0.3304616E+00 -0.4679135E+00 -0.1374519E+00
123 -0.579054 1.701043 -2.825962 0.9670108E-01 0.4221724E+00 0.5243504E+00 0.3325387E+01 0.1511408E-01 0.1288573E+00 -0.1521716E+00 -0.2331424E-01
128 -0.053195 3.111660 -3.287180 0.2043890E+00 0.7805341E+00 0.2273922E+01 0.6261099E+01 0.3351808E-02 0.3337140E+00 -0.4722946E+00 -0.1385805E+00
129 -0.578426 2.708299 -1.836919 0.1132557E+00 0.4874872E+00 0.7281587E+00 0.3747572E+01 0.1304777E-01 0.1573684E+00 -0.1928650E+00 -0.3549662E-01
131 0.072266 3.272948 3.297012 0.2026368E+00 0.7645383E+00 0.2211888E+01 0.6301023E+01 0.3298344E-02 0.3281469E+00 -0.4651593E+00 -0.1370124E+00
133 0.435625 0.431703 -0.484818 0.1798628E+00 0.4706904E+00 0.1207681E+01 0.8390350E+01 0.2602811E-02 0.2430008E+00 -0.3683290E+00 -0.1253282E+00
134 0.417497 -0.502993 0.461481 0.1807240E+00 0.4741473E+00 0.1225094E+01 0.8395754E+01 0.3038600E-02 0.2448922E+00 -0.3712476E+00 -0.1263554E+00
135 0.506938 -1.746025 1.752968 0.4512059E-01 0.1918792E+00 0.9097528E-01 0.2053729E+01 0.1941893E-01 0.4839937E-01 -0.4882893E-01 -0.4295591E-03
136 0.545719 1.664868 -1.744652 0.4880808E-01 0.2076433E+00 0.1090685E+00 0.2163290E+01 0.1691340E-01 0.5332358E-01 -0.5473634E-01 -0.1412757E-02
139 0.868477 -2.026687 3.074126 0.1395983E+00 0.5584873E+00 0.1058208E+01 0.4635183E+01 0.2184878E-01 0.2009433E+00 -0.2622648E+00 -0.6132150E-01
140 0.582562 2.872368 1.868858 0.1268197E+00 0.5374579E+00 0.9135164E+00 0.4104369E+01 0.1635670E-01 0.1814899E+00 -0.2286153E+00 -0.4712540E-01
141 0.913301 1.891365 -3.047579 0.1145552E+00 0.4675420E+00 0.7041778E+00 0.3982454E+01 0.2536474E-01 0.1555055E+00 -0.1941255E+00 -0.3862003E-01
143 1.240589 -2.275133 -1.988621 0.5772364E-01 0.1378549E+00 0.1398108E+00 0.4309702E+01 0.5710472E-02 0.4773054E-01 -0.6099736E-01 -0.1326682E-01
144 2.990613 -2.062964 0.814382 0.1318342E+00 0.5223897E+00 0.8967940E+00 0.4504693E+01 0.1550957E-01 0.1851152E+00 -0.2396329E+00 -0.5451774E-01
145 0.878291 2.989436 -2.048552 0.1411562E+00 0.5658456E+00 0.1086156E+01 0.4660315E+01 0.2618029E-01 0.2041834E+00 -0.2669054E+00 -0.6272199E-01
148 1.697058 -1.791289 0.516745 0.4137790E-01 0.1634364E+00 0.6300305E-01 0.2087109E+01 0.2636341E-01 0.4145229E-01 -0.4204549E-01 -0.5932014E-03
149 2.001495 -0.608603 -2.810428 0.1422260E+00 0.5343440E+00 0.1030280E+01 0.4997548E+01 0.1059720E+00 0.2003244E+00 -0.2670628E+00 -0.6673841E-01
150 3.107701 0.859341 -2.000517 0.1576149E+00 0.6303495E+00 0.1344694E+01 0.5027601E+01 0.3779536E-01 0.2371060E+00 -0.3166246E+00 -0.7951861E-01
152 1.735741 -0.546640 1.741116 0.3667783E-01 0.1540147E+00 0.5487030E-01 0.1811578E+01 0.1674264E-01 0.3729451E-01 -0.3608535E-01 0.1209155E-02
153 1.805281 0.506094 -1.735328 0.3889371E-01 0.1530672E+00 0.5388913E-01 0.2010002E+01 0.2003069E-01 0.3833059E-01 -0.3839439E-01 -0.6379388E-04
154 1.865823 0.582748 2.872762 0.1158821E+00 0.4910358E+00 0.7503936E+00 0.3865395E+01 0.2686184E-01 0.1609246E+00 -0.1990903E+00 -0.3816566E-01
155 2.103411 0.781416 -3.030392 0.1445661E+00 0.5585845E+00 0.1084467E+01 0.4912489E+01 0.2063059E-01 0.2074324E+00 -0.2752187E+00 -0.6778630E-01
156 1.993238 -3.090418 0.825961 0.1555298E+00 0.5961628E+00 0.1268001E+01 0.5199216E+01 0.2798113E-01 0.2285096E+00 -0.3079785E+00 -0.7946890E-01
157 1.829651 -2.831420 -0.597703 0.1892792E+00 0.7363848E+00 0.1942288E+01 0.5839109E+01 0.1392303E-01 0.3018904E+00 -0.4196846E+00 -0.1177942E+00
159 1.729355 1.743854 -0.508652 0.3524991E-01 0.1465493E+00 0.4945092E-01 0.1781939E+01 0.2461235E-01 0.3530579E-01 -0.3397426E-01 0.1331529E-02
160 2.003489 3.052820 -0.869908 0.1122993E+00 0.4594328E+00 0.6734780E+00 0.3920603E+01 0.7369607E-02 0.1516244E+00 -0.1883905E+00 -0.3676617E-01
161 2.837876 1.873146 0.609086 0.1320168E+00 0.5571108E+00 0.9911382E+00 0.4233702E+01 0.1730589E-01 0.1911285E+00 -0.2429793E+00 -0.5185081E-01
162 3.039085 2.037245 -0.841592 0.1027279E+00 0.4263669E+00 0.5679435E+00 0.3641755E+01 0.5185170E-02 0.1357580E+00 -0.1649242E+00 -0.2916624E-01
163 2.820922 -1.852889 -0.574094 0.1138225E+00 0.4653360E+00 0.6776725E+00 0.3958769E+01 0.1401525E-01 0.1543126E+00 -0.1922911E+00 -0.3797857E-01
164 3.035467 -0.887285 1.983140 0.1210909E+00 0.4914352E+00 0.7915237E+00 0.4155911E+01 0.1597046E-01 0.1670042E+00 -0.2111497E+00 -0.4414544E-01
165 3.242411 3.304446 0.081495 0.2028749E+00 0.7595610E+00 0.2203916E+01 0.6354740E+01 0.2169874E-02 0.3277107E+00 -0.4655311E+00 -0.1378204E+00
166 3.393833 -0.053637 -3.183720 0.2270121E+00 0.8276718E+00 0.2745361E+01 0.7033474E+01 0.3503367E-02 0.3805040E+00 -0.5540900E+00 -0.1735860E+00
167 2.905451 -0.572257 -1.803291 0.1503572E+00 0.6170049E+00 0.1245683E+01 0.4748228E+01 0.2111410E-01 0.2249041E+00 -0.2955571E+00 -0.7065292E-01
168 3.309044 0.020546 3.240040 0.2027970E+00 0.7604184E+00 0.2206694E+01 0.6343513E+01 0.2419533E-02 0.3277249E+00 -0.4653452E+00 -0.1376203E+00
169 2.860528 0.589789 1.843061 0.1267769E+00 0.5372142E+00 0.9124553E+00 0.4103925E+01 0.1816286E-01 0.1813976E+00 -0.2284917E+00 -0.4709410E-01
170 3.199894 -3.289300 -0.100798 0.2238257E+00 0.8221493E+00 0.2680180E+01 0.6915851E+01 0.1099799E-01 0.3739358E+00 -0.5423343E+00 -0.1683985E+00
171 -3.055245 0.885611 2.024584 0.1068108E+00 0.4399690E+00 0.6107664E+00 0.3766024E+01 0.1083562E-01 0.1423671E+00 -0.1747419E+00 -0.3237482E-01
173 -3.046050 2.021144 0.856624 0.1535542E+00 0.5959979E+00 0.1239738E+01 0.5091017E+01 0.3085367E-01 0.2257595E+00 -0.3025194E+00 -0.7675999E-01
175 -2.051933 0.911685 3.108592 0.1380948E+00 0.5544354E+00 0.1038502E+01 0.4585547E+01 0.1997848E-01 0.1983388E+00 -0.2580687E+00 -0.5972994E-01
176 -1.665506 -2.722377 -2.431102 0.4110033E-01 0.1104935E+00 0.6534833E-01 0.3052708E+01 0.2321407E-01 0.3246993E-01 -0.3731649E-01 -0.4846559E-02
177 -1.744451 -2.189289 -3.037259 0.3120740E+00 -0.1538512E+01 0.5288612E+01 -0.6430947E+01 0.3897841E-02 0.1558350E+00 -0.6962980E+00 -0.5404630E+00
178 -0.821733 -3.333000 -1.400254 0.3196547E+00 -0.1621658E+01 0.5589870E+01 -0.6350225E+01 0.4463880E-02 0.1588025E+00 -0.7230196E+00 -0.5642170E+00
179 -0.590735 -2.804468 1.809717 0.9904370E-01 0.4290375E+00 0.5475111E+00 0.3405358E+01 0.1546472E-01 0.1323823E+00 -0.1575053E+00 -0.2512296E-01
181 0.867874 -3.050265 2.003677 0.1052265E+00 0.4365076E+00 0.5949069E+00 0.3702514E+01 0.1907358E-01 0.1400919E+00 -0.1710569E+00 -0.3096500E-01
182 0.612267 1.842683 2.900874 0.1412471E+00 0.5885058E+00 0.1131016E+01 0.4485679E+01 0.1279392E-01 0.2080779E+00 -0.2690295E+00 -0.6095151E-01
183 1.812084 2.896291 0.607337 0.1340678E+00 0.5646544E+00 0.1024018E+01 0.4285860E+01 0.1777928E-01 0.1949437E+00 -0.2487237E+00 -0.5378004E-01
184 2.034228 -0.883563 3.056698 0.1132463E+00 0.4633573E+00 0.6862880E+00 0.3942185E+01 0.5534435E-02 0.1533362E+00 -0.1908331E+00 -0.3749689E-01
185 1.258159 -1.771665 -2.535048 0.3006023E+00 -0.1447205E+01 0.4899035E+01 -0.6422983E+01 0.5937928E-02 0.1461064E+00 -0.6540141E+00 -0.5079077E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
67 -1.171714 1.078947 -1.144767 0.5252634E-02 0.2023545E-01 0.1522603E-03 0.5404997E+00 -0.3146067E+00 0.3828294E-02 -0.2597726E-02 0.1230569E-02
77 -2.432906 0.080079 0.159396 0.4466616E-02 0.1838035E-01 0.1522724E-03 0.4541756E+00 -0.3409394E+00 0.3411221E-02 -0.2227354E-02 0.1183866E-02
87 -1.189804 -1.092023 1.192119 0.4893602E-02 0.1812977E-01 0.1200558E-03 0.5361281E+00 -0.1756419E+00 0.3426623E-02 -0.2320804E-02 0.1105819E-02
97 -1.877112 -1.894575 -1.885404 0.1129976E-01 0.5232930E-01 0.1119392E-02 0.7492906E+00 -0.6073404E+00 0.1035529E-01 -0.7628263E-02 0.2727031E-02
106 -0.063539 -2.327572 -0.128238 0.4125073E-02 0.1653428E-01 0.1193473E-03 0.4421951E+00 -0.3489620E+00 0.3060354E-02 -0.1987138E-02 0.1073216E-02
109 0.028780 2.350894 -0.000227 0.4163717E-02 0.1645034E-01 0.1250491E-03 0.4514126E+00 -0.2109415E+00 0.3051135E-02 -0.1989685E-02 0.1061449E-02
117 0.002953 -0.020445 2.439663 0.3801785E-02 0.1465738E-01 0.9899428E-04 0.4353807E+00 -0.1305275E+00 0.2708795E-02 -0.1753244E-02 0.9555510E-03
132 0.994261 -1.113456 -1.213391 0.4333008E-02 0.1699934E-01 0.1449390E-03 0.4668352E+00 -0.7176285E+00 0.3163885E-02 -0.2077936E-02 0.1085950E-02
137 1.112000 1.124215 1.140638 0.4337302E-02 0.1552701E-01 0.8917271E-04 0.5119465E+00 -0.1395552E+00 0.2919044E-02 -0.1956335E-02 0.9627095E-03
151 2.343232 -0.019371 0.045013 0.3966797E-02 0.1590711E-01 0.1072254E-03 0.4306143E+00 -0.2621694E+00 0.2936595E-02 -0.1896412E-02 0.1040183E-02
158 1.967064 1.918088 -1.954303 0.1146494E-01 0.4829474E-01 0.1057665E-02 0.8317626E+00 -0.8592344E+00 0.9722863E-02 -0.7372042E-02 0.2350822E-02
174 -0.316301 -0.669511 -2.722414 0.3002588E-02 0.1171783E-01 0.8077405E-04 0.3675013E+00 -0.3794666E+00 0.2132402E-02 -0.1335346E-02 0.7970560E-03
180 1.939975 -1.992473 1.966575 0.1136927E-01 0.4801540E-01 0.1069431E-02 0.8249990E+00 -0.9110289E+00 0.9653093E-02 -0.7302337E-02 0.2350756E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.401195 2.403430 27
2 112 1 24 1.977658 1.977830 28
3 179 1 26 2.071911 2.072129 26
4 139 1 33 1.950257 1.950521 27
5 181 1 39 2.057604 2.057889 25
6 122 1 41 1.806840 1.806848 23
7 134 2 13 1.711350 1.711365 23
8 115 2 14 1.699677 1.699723 23
9 133 2 15 1.713177 1.713199 23
10 120 2 16 1.723079 1.723088 23
11 136 3 15 2.371214 2.373273 27
12 123 3 23 2.080279 2.080490 27
13 129 3 25 2.019155 2.019459 27
14 141 3 34 2.025521 2.025819 24
15 145 3 40 1.945981 1.946236 26
16 128 3 43 1.804663 1.804673 23
17 110 4 16 2.434796 2.436767 29
18 182 4 22 1.937162 1.937363 26
19 140 4 27 1.978596 1.978761 26
20 107 4 35 2.023581 2.023847 27
21 93 4 38 2.124567 2.124867 29
22 131 4 44 1.808278 1.808281 23
23 148 5 13 2.446498 2.447990 27
24 163 5 18 2.025428 2.025730 26
25 157 5 28 1.835588 1.835780 23
26 144 5 29 1.978178 1.978666 25
27 156 5 39 1.911806 1.912198 25
28 170 5 45 1.769949 1.769965 23
29 159 6 15 2.505193 2.507178 29
30 161 6 20 1.963216 1.963398 26
31 183 6 27 1.956623 1.956814 25
32 162 6 31 2.067540 2.067783 27
33 160 6 40 2.034978 2.035246 25
34 165 6 46 1.807962 1.807966 25
35 76 7 16 2.399549 2.401350 27
36 90 7 19 2.020373 2.020726 24
37 94 7 25 1.919092 1.919461 27
38 173 7 32 1.917222 1.917711 25
39 95 7 38 1.876755 1.877098 29
40 74 7 47 1.763121 1.763134 24
41 65 8 14 2.333487 2.335394 27
42 70 8 17 1.869617 1.869879 24
43 92 8 26 1.882247 1.882540 29
44 68 8 30 1.962065 1.962619 25
45 91 8 37 2.060293 2.060881 26
46 66 8 48 1.765238 1.765252 21
47 63 9 14 2.349284 2.351115 27
48 81 9 19 1.901989 1.902438 25
49 102 9 23 1.868046 1.868295 26
50 73 9 30 1.995551 1.996077 25
51 83 9 36 1.982834 1.983692 25
52 62 9 49 1.763751 1.763761 22
53 64 10 16 2.450002 2.451990 27
54 78 10 17 2.075515 2.075708 26
55 99 10 24 1.961608 1.961800 27
56 171 10 32 2.052967 2.053254 24
57 175 10 35 1.954350 1.954612 27
58 79 10 50 1.804927 1.804936 23
59 152 11 13 2.486401 2.488524 29
60 169 11 20 1.978425 1.978603 25
61 154 11 22 2.013687 2.013850 26
62 164 11 29 2.005373 2.005690 27
63 184 11 33 2.031395 2.031647 25
64 168 11 51 1.808023 1.808024 22
65 153 12 15 2.471358 2.472916 29
66 167 12 18 1.915120 1.915725 25
67 149 12 21 1.954692 1.955560 26
68 150 12 31 1.904442 1.904893 26
69 155 12 34 1.941117 1.941597 25
70 166 12 42 1.764636 1.764644 23
71 114 14 21 3.318285 3.365872 35
72 121 14 28 3.156296 3.158782 35
73 113 21 36 3.345376 3.346717 35
74 185 21 54 1.015372 1.015436 18
75 105 28 53 1.873493 1.874042 28
76 143 28 54 1.608489 1.611230 24
77 177 36 52 1.004152 1.004201 18
78 176 37 52 1.769365 1.772038 24
79 178 37 53 0.998267 0.998349 18

Timing

Factor
Cpu 285680.68
System 664.75
Elapsed 287799.13


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