GENERAL INFO

Title: /AsTaW As01Ta06W06O40-0H-iso-19981513
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114725
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta6W6
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: -9
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 1.49
System 0.07
Elapsed 3.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.09
Elapsed 3.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 2.12

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.7288 eV
Kinetic Energy 431.7950 eV
Coulomb (Steric+OrbInt) Energy 0.2013 eV
XC Energy -438.8404 eV
Solvation -94.9904 eV
Total Bonding Energy -486.5632 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063121
Orthogonalized Fragments: 0.00051303407201
SCF: 0.00033430772169

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
-8.51657731 3.52933771 3.78137750 9.96429273

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.64753068 -15.21861333 -14.35865563 -11.46339397 -2.51911935 13.11092466

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.609763 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.760 42.017 234.875 326.652
Internal Energy (kcal.mol-1): 0.889 0.889 121.554 123.331
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.008 231.969
G (kJ.mol-1 // kcal.mol-1) -46835.2 // -11193.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.132215 -2.591338 2.567016
W -0.075340 2.565021 2.561065
W -2.559837 2.548581 0.091840
W -2.564020 -0.126721 -2.595917
W -2.554109 0.088526 2.561521
W 2.578736 0.098274 -2.590167
Ta -0.095525 -2.618427 -2.565469
Ta 0.143826 2.601783 -2.583780
Ta 2.612607 -2.586377 0.102086
Ta 2.610815 2.594420 -0.124344
Ta -2.585821 -2.594210 -0.135416
Ta 2.620561 -0.115191 2.579457
O 0.986949 -0.996968 0.978409
O -0.986340 -0.990517 -0.995529
O 0.997136 0.978946 -0.986235
O -0.968781 0.979179 0.971638
O -3.056299 -1.127788 1.210731
O 3.081373 -1.146490 -1.212881
O -3.039232 1.147753 -1.118176
O 3.069191 1.218485 1.218049
O 1.189972 -1.126021 -3.048692
O 1.115021 1.214683 3.080072
O -1.222901 1.153411 -2.999787
O -1.161345 -1.136170 3.037642
O -1.229458 3.068335 -1.138420
O -1.158155 -3.015872 1.213462
O 1.121623 3.090721 1.204832
O 1.202802 -3.104418 -1.195545
O 3.499953 -1.556181 1.573588
O -3.487906 -1.465442 -1.542936
O 3.467906 1.510123 -1.582674
O -3.430347 1.509884 1.539305
O 1.451070 -1.545446 3.476068
O 1.557110 1.504354 -3.479637
O -1.536863 1.532066 3.415033
O -1.593859 -1.485679 -3.480508
O -1.571964 -3.504877 -1.559536
O -1.558256 3.411275 1.525532
O 1.494345 -3.484481 1.586236
O 1.522158 3.519220 -1.533845
O -0.252901 -3.778563 3.801722
O 0.213957 -3.806801 -3.879147
O -0.228479 3.812233 -3.857832
O 0.160589 3.800622 3.786353
O 3.858995 -3.844229 -0.200973
O 3.861448 3.845508 0.193012
O -3.818370 3.739028 -0.186509
O -3.860381 -3.805851 0.230818
O -3.808589 0.261709 -3.772890
O -3.755937 -0.202630 3.806896
O 3.806131 0.207339 3.893105
O 3.789923 -0.228270 -3.820765
As 0.014502 -0.017120 -0.017776

Total CPs

Type CP Number
3,-3 53
3,+1 36
3,-1 77
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.132215 -2.591338 2.567016 0.4361415E+07
2 -0.075340 2.565021 2.561065 0.4361415E+07
3 -2.559837 2.548581 0.091840 0.4361414E+07
4 -2.564020 -0.126721 -2.595917 0.4361415E+07
5 -2.554109 0.088526 2.561521 0.4361414E+07
6 2.578736 0.098274 -2.590167 0.4361415E+07
7 -0.095525 -2.618427 -2.565469 0.3882646E+07
8 0.143826 2.601783 -2.583780 0.3882646E+07
9 2.612607 -2.586377 0.102086 0.3882646E+07
10 2.610815 2.594420 -0.124344 0.3882646E+07
11 -2.585821 -2.594210 -0.135416 0.3882646E+07
12 2.620561 -0.115191 2.579457 0.3882647E+07
13 0.986949 -0.996968 0.978409 0.3190138E+03
14 -0.986340 -0.990517 -0.995529 0.3190041E+03
15 0.997136 0.978946 -0.986235 0.3190141E+03
16 -0.968781 0.979179 0.971638 0.3190277E+03
17 -3.056299 -1.127788 1.210731 0.3188724E+03
18 3.081373 -1.146490 -1.212881 0.3188348E+03
19 -3.039232 1.147753 -1.118176 0.3188658E+03
20 3.069191 1.218485 1.218049 0.3188136E+03
21 1.189972 -1.126021 -3.048692 0.3188501E+03
22 1.115021 1.214683 3.080072 0.3188792E+03
23 -1.222901 1.153411 -2.999787 0.3188588E+03
24 -1.161345 -1.136170 3.037642 0.3188609E+03
25 -1.229458 3.068335 -1.138420 0.3188661E+03
26 -1.158155 -3.015872 1.213462 0.3188433E+03
27 1.121623 3.090721 1.204832 0.3188647E+03
28 1.202802 -3.104418 -1.195545 0.3188184E+03
29 3.499953 -1.556181 1.573588 0.3188570E+03
30 -3.487906 -1.465442 -1.542936 0.3188948E+03
31 3.467906 1.510123 -1.582674 0.3188842E+03
32 -3.430347 1.509884 1.539305 0.3189211E+03
33 1.451070 -1.545446 3.476068 0.3189086E+03
34 1.557110 1.504354 -3.479637 0.3188842E+03
35 -1.536863 1.532066 3.415033 0.3189221E+03
36 -1.593859 -1.485679 -3.480508 0.3189207E+03
37 -1.571964 -3.504877 -1.559536 0.3188570E+03
38 -1.558256 3.411275 1.525532 0.3189217E+03
39 1.494345 -3.484481 1.586236 0.3189045E+03
40 1.522158 3.519220 -1.533845 0.3188635E+03
41 -0.252901 -3.778563 3.801722 0.3192258E+03
42 0.213957 -3.806801 -3.879147 0.3190942E+03
43 -0.228479 3.812233 -3.857832 0.3191018E+03
44 0.160589 3.800622 3.786353 0.3192255E+03
45 3.858995 -3.844229 -0.200973 0.3190990E+03
46 3.861448 3.845508 0.193012 0.3190965E+03
47 -3.818370 3.739028 -0.186509 0.3192337E+03
48 -3.860381 -3.805851 0.230818 0.3191023E+03
49 -3.808589 0.261709 -3.772890 0.3192221E+03
50 -3.755937 -0.202630 3.806896 0.3192310E+03
51 3.806131 0.207339 3.893105 0.3190924E+03
52 3.789923 -0.228270 -3.820765 0.3192163E+03
53 0.014502 -0.017120 -0.017776 0.4276084E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.677062 0.514912 -0.537719 0.8509651E-02 0.3318893E-01 0.8761377E-03 0.7364436E+00 -0.1442049E+01 0.6549895E-02 -0.4802559E-02 0.1747337E-02
57 -1.687177 -0.557512 0.527514 0.8079349E-02 0.3086706E-01 0.7621554E-03 0.7262372E+00 -0.1448247E+01 0.6078544E-02 -0.4440322E-02 0.1638221E-02
60 1.701755 0.551933 0.565123 0.7824107E-02 0.2903949E-01 0.6826735E-03 0.7317264E+00 -0.1462663E+01 0.5725289E-02 -0.4190705E-02 0.1534584E-02
61 -2.999075 -0.207366 -0.172840 0.5488179E-02 0.2211466E-01 0.5047195E-03 0.5320839E+00 -0.2016352E+01 0.4176061E-02 -0.2823459E-02 0.1352603E-02
64 -0.525965 1.696457 -0.573706 0.7890173E-02 0.3004360E-01 0.7172200E-03 0.7172525E+00 -0.1440486E+01 0.5905135E-02 -0.4299371E-02 0.1605765E-02
66 -0.533060 0.556944 -1.670675 0.8474397E-02 0.3247086E-01 0.8708566E-03 0.7475394E+00 -0.1486795E+01 0.6423195E-02 -0.4728676E-02 0.1694520E-02
67 -1.779136 -1.752582 1.781201 0.1195965E-01 0.5833805E-01 0.2270502E-02 0.7387974E+00 -0.1258674E+01 0.1151884E-01 -0.8453171E-02 0.3065671E-02
71 0.564517 1.706418 0.520818 0.7870518E-02 0.3005778E-01 0.7142199E-03 0.7139401E+00 -0.1434992E+01 0.5903774E-02 -0.4293103E-02 0.1610671E-02
72 -2.205991 -1.392866 -1.082209 0.2599983E-01 0.9991572E-01 0.1294368E-01 0.1573730E+01 -0.3057408E+01 0.2320430E-01 -0.2142967E-01 0.1774628E-02
74 -2.177207 1.227597 1.228035 0.2752975E-01 0.1114604E+00 0.1809988E-01 0.1551779E+01 -0.7581861E+01 0.2578347E-01 -0.2370185E-01 0.2081621E-02
77 -2.042049 2.027234 2.032818 0.1249713E-01 0.5994023E-01 0.2026448E-02 0.7737109E+00 -0.1113875E+01 0.1192239E-01 -0.8859720E-02 0.3062669E-02
83 1.704581 -0.569966 -0.548135 0.8117705E-02 0.3065276E-01 0.7616018E-03 0.7371101E+00 -0.1463425E+01 0.6050229E-02 -0.4437268E-02 0.1612961E-02
84 -0.556604 -1.679426 0.529444 0.8417800E-02 0.3219286E-01 0.8457015E-03 0.7456207E+00 -0.1472029E+01 0.6365629E-02 -0.4683043E-02 0.1682586E-02
89 0.539296 -0.557024 -1.685839 0.8543601E-02 0.3248385E-01 0.8698795E-03 0.7574383E+00 -0.1484118E+01 0.6439163E-02 -0.4757363E-02 0.1681799E-02
90 -0.162675 -0.144789 -2.943200 0.5091411E-02 0.2022916E-01 0.4696124E-03 0.5132932E+00 -0.3275613E+01 0.3804172E-02 -0.2551054E-02 0.1253118E-02
92 -1.790255 1.779321 -1.743034 0.1197808E-01 0.5849235E-01 0.2287377E-02 0.7387424E+00 -0.1262232E+01 0.1154917E-01 -0.8475260E-02 0.3073913E-02
93 -1.158926 -2.218963 -1.346578 0.2528864E-01 0.9434111E-01 0.1309026E-01 0.1591432E+01 -0.7940298E+01 0.2197924E-01 -0.2037321E-01 0.1606033E-02
101 -0.524952 -0.542546 1.676159 0.8357827E-02 0.3249109E-01 0.8403927E-03 0.7300252E+00 -0.1442868E+01 0.6403486E-02 -0.4684200E-02 0.1719286E-02
104 -0.074802 -2.970970 -0.079589 0.4826435E-02 0.1840044E-01 0.4215842E-03 0.5162132E+00 -0.9636243E+01 0.3462513E-02 -0.2324916E-02 0.1137597E-02
105 -1.190965 1.270461 2.171926 0.2774730E-01 0.1132694E+00 0.1882868E-01 0.1547159E+01 -0.8870862E+01 0.2618015E-01 -0.2404294E-01 0.2137212E-02
106 -1.049326 -1.448104 -2.214439 0.2509509E-01 0.9530190E-01 0.1083064E-01 0.1555343E+01 -0.2365869E+01 0.2205978E-01 -0.2029409E-01 0.1765693E-02
108 0.146809 3.017924 -0.164678 0.5003161E-02 0.1950898E-01 0.4105460E-03 0.5169551E+00 -0.2283567E+01 0.3671715E-02 -0.2466187E-02 0.1205529E-02
111 2.215362 -1.327746 1.174808 0.2500156E-01 0.9391949E-01 0.1330560E-01 0.1568445E+01 -0.1565322E+02 0.2179106E-01 -0.2010225E-01 0.1688811E-02
112 0.187574 -0.167246 3.011783 0.5311689E-02 0.2139198E-01 0.4759725E-03 0.5208948E+00 -0.2053160E+01 0.4029620E-02 -0.2711246E-02 0.1318375E-02
115 1.095194 1.391869 -2.201381 0.2580206E-01 0.9917516E-01 0.1302667E-01 0.1565432E+01 -0.3361523E+01 0.2299802E-01 -0.2120226E-01 0.1795766E-02
116 0.121285 0.155989 -2.948086 0.5097748E-02 0.2018339E-01 0.4750122E-03 0.5155249E+00 -0.3629277E+01 0.3797441E-02 -0.2549035E-02 0.1248406E-02
119 1.438238 -2.215157 1.052311 0.2507581E-01 0.9571578E-01 0.1110465E-01 0.1546635E+01 -0.2470307E+01 0.2212085E-01 -0.2031276E-01 0.1808090E-02
120 0.561607 -1.711592 -0.570685 0.7947081E-02 0.2926822E-01 0.6946588E-03 0.7451259E+00 -0.1464256E+01 0.5786724E-02 -0.4256393E-02 0.1530330E-02
122 0.566902 0.521282 1.698914 0.7865209E-02 0.2999100E-01 0.7176084E-03 0.7147256E+00 -0.1445131E+01 0.5891638E-02 -0.4285527E-02 0.1606111E-02
130 -1.151535 2.174359 1.312271 0.2792816E-01 0.1128812E+00 0.1832844E-01 0.1569382E+01 -0.6302893E+01 0.2619495E-01 -0.2416958E-01 0.2025361E-02
137 2.990363 -0.055903 0.081497 0.4692455E-02 0.1785526E-01 0.3952541E-03 0.5075907E+00 -0.8236326E+01 0.3353509E-02 -0.2243203E-02 0.1110307E-02
142 1.765289 1.806961 1.798961 0.1138796E-01 0.5365797E-01 0.1930063E-02 0.7402672E+00 -0.1266045E+01 0.1059805E-01 -0.7781600E-02 0.2816446E-02
144 1.793314 -1.788663 -1.785011 0.1137922E-01 0.5340586E-01 0.1894304E-02 0.7428108E+00 -0.1247270E+01 0.1055391E-01 -0.7756359E-02 0.2797553E-02
149 1.358448 2.213981 -1.127896 0.2479483E-01 0.9202045E-01 0.1213476E-01 0.1578813E+01 -0.5703079E+01 0.2139020E-01 -0.1977529E-01 0.1614910E-02
151 1.436117 -1.035685 2.195316 0.2527119E-01 0.9650829E-01 0.1125191E-01 0.1553906E+01 -0.2446990E+01 0.2233325E-01 -0.2053943E-01 0.1793823E-02
156 2.203645 1.416632 -1.073983 0.2582598E-01 0.9964007E-01 0.1277123E-01 0.1560536E+01 -0.2983303E+01 0.2308551E-01 -0.2126100E-01 0.1824509E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.740928 -0.547856 -1.759151 0.4513376E-01 0.1824508E+00 0.7969831E-01 0.2160910E+01 0.1579451E-01 0.4683596E-01 -0.4805921E-01 -0.1223254E-02
58 -3.050574 -1.988768 -0.879145 0.1171160E+00 0.4772576E+00 0.7396420E+00 0.4047815E+01 0.1371531E-01 0.1600367E+00 -0.2007590E+00 -0.4072230E-01
59 -3.040199 -0.838042 -2.023427 0.1456219E+00 0.5705256E+00 0.1110765E+01 0.4868360E+01 0.2697106E-01 0.2108178E+00 -0.2790042E+00 -0.6818638E-01
63 -3.239294 3.191157 -0.057437 0.2329779E+00 0.8564718E+00 0.2921301E+01 0.7097268E+01 0.1488388E-02 0.3960207E+00 -0.5779234E+00 -0.1819027E+00
65 -2.798477 1.798345 -0.554760 0.1510242E+00 0.6270799E+00 0.1270796E+01 0.4706533E+01 0.1586043E-01 0.2274872E+00 -0.2982043E+00 -0.7071718E-01
69 -3.202896 -0.067760 3.233800 0.2327288E+00 0.8537965E+00 0.2909395E+01 0.7106826E+01 0.2269106E-02 0.3951237E+00 -0.5767983E+00 -0.1816746E+00
70 -3.235839 0.082171 -3.231112 0.2318930E+00 0.8514762E+00 0.2888007E+01 0.7083588E+01 0.3396575E-02 0.3932255E+00 -0.5735819E+00 -0.1803564E+00
73 -3.002536 0.844039 2.008265 0.1383351E+00 0.5392664E+00 0.9928382E+00 0.4728214E+01 0.3585456E-01 0.1961180E+00 -0.2574194E+00 -0.6130142E-01
75 -3.270513 -3.245151 0.060381 0.2091158E+00 0.7878212E+00 0.2359680E+01 0.6444118E+01 0.2549981E-02 0.3428374E+00 -0.4887195E+00 -0.1458821E+00
78 -2.800023 0.548093 -1.810367 0.1183960E+00 0.4884686E+00 0.7452155E+00 0.4027213E+01 0.1142374E-01 0.1633767E+00 -0.2046363E+00 -0.4125958E-01
79 -3.003999 1.986997 0.859430 0.1296041E+00 0.5123471E+00 0.8684295E+00 0.4464234E+01 0.3875173E-01 0.1806928E+00 -0.2332987E+00 -0.5260597E-01
80 -2.003020 0.855414 2.997548 0.1368620E+00 0.5417783E+00 0.9803737E+00 0.4623059E+01 0.4140806E-01 0.1946578E+00 -0.2538710E+00 -0.5921319E-01
82 -0.553268 -1.817775 2.800098 0.1199402E+00 0.4950321E+00 0.7670700E+00 0.4060574E+01 0.9725871E-02 0.1662601E+00 -0.2087622E+00 -0.4250210E-01
85 -2.808759 -0.560488 1.835333 0.1623059E+00 0.6689397E+00 0.1478267E+01 0.4974888E+01 0.1004447E-01 0.2501525E+00 -0.3330700E+00 -0.8291753E-01
88 -1.726904 0.524141 1.732732 0.4460393E-01 0.1783303E+00 0.7654675E-01 0.2167754E+01 0.1188365E-01 0.4582905E-01 -0.4707553E-01 -0.1246481E-02
91 -0.851212 2.007703 2.996197 0.1298722E+00 0.5095168E+00 0.8687516E+00 0.4504520E+01 0.2985002E-01 0.1805498E+00 -0.2337204E+00 -0.5317062E-01
94 -2.039120 -3.066198 -0.890696 0.1320942E+00 0.5342883E+00 0.9477640E+00 0.4418862E+01 0.1652214E-01 0.1874208E+00 -0.2412696E+00 -0.5384874E-01
95 -1.827425 -2.805953 0.579219 0.1162332E+00 0.5005864E+00 0.7716039E+00 0.3810815E+01 0.1767886E-01 0.1629161E+00 -0.2006857E+00 -0.3776955E-01
96 -1.745800 -1.753665 -0.550562 0.4266575E-01 0.1833306E+00 0.8043834E-01 0.1958140E+01 0.1681282E-01 0.4551290E-01 -0.4519314E-01 0.3197600E-03
97 -1.729997 1.728713 0.521306 0.4603528E-01 0.1844549E+00 0.8289309E-01 0.2209061E+01 0.1314498E-01 0.4772048E-01 -0.4932724E-01 -0.1606765E-02
99 -1.844963 2.812417 -0.565316 0.1623900E+00 0.6705829E+00 0.1481450E+01 0.4966982E+01 0.1256004E-01 0.2505460E+00 -0.3334464E+00 -0.8290031E-01
100 -2.017109 2.989837 0.854632 0.1410578E+00 0.5509124E+00 0.1036494E+01 0.4781079E+01 0.4135063E-01 0.2015669E+00 -0.2654057E+00 -0.6383879E-01
102 -2.036606 -0.853259 -3.053852 0.1646132E+00 0.6333567E+00 0.1434278E+01 0.5379464E+01 0.3671787E-01 0.2475228E+00 -0.3367064E+00 -0.8918359E-01
103 -0.579455 1.833467 -2.793323 0.1087234E+00 0.4746515E+00 0.6764287E+00 0.3595643E+01 0.1687510E-01 0.1502201E+00 -0.1817774E+00 -0.3155726E-01
107 -0.512650 1.738293 1.731938 0.4442384E-01 0.1773053E+00 0.7582264E-01 0.2165633E+01 0.1120709E-01 0.4554998E-01 -0.4677363E-01 -0.1223654E-02
109 -1.844807 0.556547 -2.796885 0.1573761E+00 0.6508747E+00 0.1388098E+01 0.4856764E+01 0.1131756E-01 0.2401935E+00 -0.3176683E+00 -0.7747482E-01
110 -0.883767 -2.013633 -3.035302 0.9712451E-01 0.4038604E+00 0.5004617E+00 0.3501574E+01 0.4794700E-02 0.1262329E+00 -0.1515006E+00 -0.2526776E-01
113 -0.582290 2.837117 -1.818229 0.1050451E+00 0.4543296E+00 0.6231877E+00 0.3547058E+01 0.1970501E-01 0.1428688E+00 -0.1721553E+00 -0.2928642E-01
114 -0.861339 2.995575 2.002450 0.1252965E+00 0.4928166E+00 0.8032644E+00 0.4386917E+01 0.3189720E-01 0.1722172E+00 -0.2212302E+00 -0.4901302E-01
117 -0.468057 -0.485483 -0.489080 0.1833357E+00 0.4920551E+00 0.1290920E+01 0.8285995E+01 0.4757176E-02 0.2518911E+00 -0.3807684E+00 -0.1288773E+00
121 -0.459063 0.462184 0.458063 0.1797362E+00 0.4724751E+00 0.1217217E+01 0.8348853E+01 0.9205868E-03 0.2431053E+00 -0.3680917E+00 -0.1249865E+00
124 -0.555841 -2.802855 1.842404 0.1493082E+00 0.6211790E+00 0.1242716E+01 0.4661609E+01 0.1057832E-01 0.2241837E+00 -0.2930727E+00 -0.6888898E-01
125 -0.074888 -3.232112 3.233544 0.2323620E+00 0.8532975E+00 0.2901767E+01 0.7092313E+01 0.4120482E-02 0.3943768E+00 -0.5754292E+00 -0.1810524E+00
126 -0.878251 -3.076016 -2.024958 0.1245882E+00 0.5030548E+00 0.8349865E+00 0.4257219E+01 0.4376012E-02 0.1730764E+00 -0.2203891E+00 -0.4731270E-01
127 -0.526556 -1.766275 -1.741220 0.4194857E-01 0.1793281E+00 0.7701392E-01 0.1946077E+01 0.1767556E-01 0.4442912E-01 -0.4402621E-01 0.4029147E-03
128 -0.055185 3.252081 -3.268230 0.2090555E+00 0.7870817E+00 0.2357617E+01 0.6447075E+01 0.3490543E-02 0.3426126E+00 -0.4884547E+00 -0.1458422E+00
129 0.051074 3.232015 3.222535 0.2321349E+00 0.8512796E+00 0.2892131E+01 0.7097546E+01 0.9392947E-03 0.3936298E+00 -0.5744397E+00 -0.1808099E+00
131 0.482184 -0.490084 0.462376 0.1842720E+00 0.4953457E+00 0.1307181E+01 0.8301127E+01 0.5026752E-02 0.2538879E+00 -0.3839395E+00 -0.1300515E+00
132 0.488036 0.462416 -0.484975 0.1845725E+00 0.4969188E+00 0.1313846E+01 0.8297350E+01 0.3401572E-02 0.2546160E+00 -0.3850023E+00 -0.1303863E+00
133 0.594265 -2.867171 -1.833855 0.1367787E+00 0.5742842E+00 0.1065919E+01 0.4356961E+01 0.1715211E-01 0.1999696E+00 -0.2563682E+00 -0.5639856E-01
134 0.859380 -3.052952 2.033723 0.1594908E+00 0.6164139E+00 0.1342188E+01 0.5243647E+01 0.3838899E-01 0.2374130E+00 -0.3207225E+00 -0.8330954E-01
135 0.834454 -2.022045 3.036622 0.1550069E+00 0.6064397E+00 0.1272487E+01 0.5082500E+01 0.3286272E-01 0.2294995E+00 -0.3073891E+00 -0.7788960E-01
136 0.585108 -1.826413 -2.810360 0.1106549E+00 0.4787301E+00 0.6950871E+00 0.3671191E+01 0.1724328E-01 0.1530179E+00 -0.1863533E+00 -0.3333539E-01
138 0.560883 1.838665 2.825191 0.1676527E+00 0.6859099E+00 0.1574578E+01 0.5121103E+01 0.1159854E-01 0.2606773E+00 -0.3498771E+00 -0.8919982E-01
139 0.891378 2.012136 -3.045783 0.1218675E+00 0.4962778E+00 0.8053327E+00 0.4159440E+01 0.2369795E-01 0.1687229E+00 -0.2133763E+00 -0.4465342E-01
140 0.554767 1.751561 -1.745019 0.4175400E-01 0.1789155E+00 0.7620596E-01 0.1935509E+01 0.1900775E-01 0.4424811E-01 -0.4376735E-01 0.4807647E-03
141 0.564479 2.832105 1.832545 0.1630307E+00 0.6716570E+00 0.1489300E+01 0.4991694E+01 0.1348756E-01 0.2516389E+00 -0.3353636E+00 -0.8372468E-01
143 0.875103 3.078086 -2.017512 0.1358561E+00 0.5477356E+00 0.1004552E+01 0.4516904E+01 0.1470605E-01 0.1943755E+00 -0.2518171E+00 -0.5744158E-01
145 0.547572 -1.757968 1.737433 0.4514365E-01 0.1821798E+00 0.7961832E-01 0.2164915E+01 0.1909571E-01 0.4679678E-01 -0.4804862E-01 -0.1251842E-02
147 1.823956 0.587294 2.833740 0.9910266E-01 0.4315354E+00 0.5524710E+00 0.3389006E+01 0.2178040E-01 0.1328591E+00 -0.1578343E+00 -0.2497521E-01
148 1.763890 1.748606 -0.539740 0.4077452E-01 0.1747346E+00 0.7218296E-01 0.1904944E+01 0.1633360E-01 0.4299159E-01 -0.4229953E-01 0.6920628E-03
150 1.761366 -1.752261 0.524835 0.4134353E-01 0.1764569E+00 0.7430052E-01 0.1930428E+01 0.1943881E-01 0.4360272E-01 -0.4309120E-01 0.5115161E-03
152 1.995064 -0.868968 3.040729 0.1065772E+00 0.4402678E+00 0.6098933E+00 0.3749758E+01 0.5823054E-02 0.1421654E+00 -0.1742638E+00 -0.3209841E-01
153 1.834127 -0.554171 -2.820790 0.1537131E+00 0.6313993E+00 0.1307974E+01 0.4813866E+01 0.1042638E-01 0.2318779E+00 -0.3059059E+00 -0.7402804E-01
154 1.765605 -0.540872 1.739920 0.3980468E-01 0.1699644E+00 0.6788055E-01 0.1881390E+01 0.1604265E-01 0.4165112E-01 -0.4081114E-01 0.8399747E-03
155 2.025609 0.846313 -3.046274 0.1404049E+00 0.5462821E+00 0.1020345E+01 0.4784465E+01 0.2133732E-01 0.1999498E+00 -0.2633292E+00 -0.6337931E-01
157 2.848756 -1.821489 -0.595096 0.1173015E+00 0.5012386E+00 0.7796738E+00 0.3864336E+01 0.1576285E-01 0.1642462E+00 -0.2031827E+00 -0.3893655E-01
158 2.025543 3.072635 -0.869985 0.1206108E+00 0.4936124E+00 0.7861332E+00 0.4110273E+01 0.3576102E-02 0.1668054E+00 -0.2102078E+00 -0.4340236E-01
159 3.076240 -0.880232 2.038090 0.1343209E+00 0.5388108E+00 0.9786050E+00 0.4505567E+01 0.1044362E-01 0.1909538E+00 -0.2472049E+00 -0.5625112E-01
160 2.832725 -0.564606 -1.852763 0.1473752E+00 0.6075974E+00 0.1197572E+01 0.4663419E+01 0.1166535E-01 0.2193280E+00 -0.2867566E+00 -0.6742861E-01
161 2.849139 0.593130 1.853114 0.1336361E+00 0.5633463E+00 0.1018076E+01 0.4272780E+01 0.1956831E-01 0.1941850E+00 -0.2475334E+00 -0.5334841E-01
162 3.034953 0.849361 -2.043631 0.1414847E+00 0.5529243E+00 0.1040210E+01 0.4787733E+01 0.2517927E-01 0.2024563E+00 -0.2666815E+00 -0.6422522E-01
163 3.257539 0.057205 3.284998 0.2078724E+00 0.7802675E+00 0.2323071E+01 0.6442155E+01 0.2338651E-02 0.3394864E+00 -0.4839060E+00 -0.1444195E+00
164 1.753541 0.528656 -1.753360 0.4404434E-01 0.1770295E+00 0.7469031E-01 0.2138213E+01 0.1500359E-01 0.4527688E-01 -0.4629637E-01 -0.1019491E-02
165 3.232463 -0.077093 -3.254466 0.2314586E+00 0.8473677E+00 0.2870283E+01 0.7095726E+01 0.1543501E-02 0.3917566E+00 -0.5716714E+00 -0.1799147E+00
166 3.070627 -2.032153 0.881294 0.1215648E+00 0.4980057E+00 0.7997352E+00 0.4127861E+01 0.8497453E-02 0.1686550E+00 -0.2128087E+00 -0.4415362E-01
167 3.282703 3.266493 0.045250 0.2086533E+00 0.7836128E+00 0.2343851E+01 0.6454866E+01 0.5591827E-02 0.3413569E+00 -0.4868107E+00 -0.1454537E+00
168 -2.823981 -1.816756 0.576704 0.1057108E+00 0.4599515E+00 0.6353812E+00 0.3540788E+01 0.1758930E-01 0.1445165E+00 -0.1740452E+00 -0.2952866E-01
169 -1.808553 -0.565786 2.798395 0.1498541E+00 0.6232521E+00 0.1252418E+01 0.4674449E+01 0.1765412E-01 0.2252654E+00 -0.2947177E+00 -0.6945233E-01
170 -0.011682 0.015899 -2.946930 0.5113003E-02 0.1994112E-01 0.5350353E-03 0.5243933E+00 0.4381787E+01 0.3759227E-02 -0.2533175E-02 0.1226052E-02
171 0.069832 -3.256848 -3.271125 0.2081067E+00 0.7825574E+00 0.2331906E+01 0.6435375E+01 0.2337433E-02 0.3402617E+00 -0.4848840E+00 -0.1446223E+00
172 1.861494 -2.852369 -0.586153 0.1244938E+00 0.5327698E+00 0.8843199E+00 0.4014699E+01 0.1706681E-01 0.1779162E+00 -0.2226400E+00 -0.4472379E-01
173 2.015290 -3.047140 0.884253 0.1035597E+00 0.4253787E+00 0.5704431E+00 0.3699606E+01 0.6633478E-02 0.1364687E+00 -0.1665927E+00 -0.3012400E-01
174 1.822752 2.845490 0.577962 0.1026859E+00 0.4417876E+00 0.5894923E+00 0.3512244E+01 0.2353913E-01 0.1382840E+00 -0.1661211E+00 -0.2783711E-01
175 2.844778 1.861249 0.588325 0.1272154E+00 0.5447746E+00 0.9277964E+00 0.4070324E+01 0.1524349E-01 0.1831878E+00 -0.2301820E+00 -0.4699417E-01
176 3.051873 2.012980 -0.895597 0.1194829E+00 0.4842938E+00 0.7692794E+00 0.4124272E+01 0.1755035E-01 0.1639389E+00 -0.2068044E+00 -0.4286549E-01
177 3.282242 -3.262179 -0.059835 0.2090605E+00 0.7850612E+00 0.2353522E+01 0.6463927E+01 0.5710551E-02 0.3422843E+00 -0.4883033E+00 -0.1460190E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.003916 0.011208 -2.351702 0.4426441E-02 0.1787178E-01 0.1522493E-03 0.4601186E+00 -0.2879164E+00 0.3321261E-02 -0.2174576E-02 0.1146684E-02
62 -1.105468 1.140888 -1.107125 0.4935902E-02 0.1894507E-01 0.1316707E-03 0.5204685E+00 -0.2216915E+00 0.3568359E-02 -0.2400449E-02 0.1167910E-02
68 -1.129596 -1.113162 1.109470 0.4931248E-02 0.1891205E-01 0.1307457E-03 0.5205583E+00 -0.1694623E+00 0.3562209E-02 -0.2396406E-02 0.1165803E-02
76 -2.311042 -0.036888 0.000170 0.4550559E-02 0.1850959E-01 0.1505423E-03 0.4652191E+00 -0.3585092E+00 0.3443725E-02 -0.2260051E-02 0.1183674E-02
81 0.006124 -2.383691 -0.019867 0.4224338E-02 0.1666530E-01 0.1317594E-03 0.4564549E+00 -0.2281190E+00 0.3094506E-02 -0.2022688E-02 0.1071818E-02
86 0.023978 2.356693 -0.035111 0.4219476E-02 0.1689913E-01 0.1273392E-03 0.4492757E+00 -0.3379430E+00 0.3132871E-02 -0.2040959E-02 0.1091912E-02
87 1.145764 -1.157133 -1.118921 0.4922992E-02 0.1821287E-01 0.1209659E-03 0.5390345E+00 -0.6777070E-01 0.3444536E-02 -0.2335853E-02 0.1108682E-02
98 -1.933093 1.921161 1.926204 0.1241417E-01 0.5896699E-01 0.1499018E-02 0.7777985E+00 -0.8227247E+00 0.1173885E-01 -0.8735953E-02 0.3002898E-02
118 0.039238 -0.010236 2.324372 0.4402696E-02 0.1789764E-01 0.1415359E-03 0.4553533E+00 -0.3739296E+00 0.3322514E-02 -0.2170616E-02 0.1151897E-02
123 1.131517 1.129189 1.124126 0.4708983E-02 0.1750564E-01 0.1126240E-03 0.5207715E+00 -0.2051794E+00 0.3297457E-02 -0.2218506E-02 0.1078951E-02
146 2.394592 0.003153 0.019138 0.4092343E-02 0.1611928E-01 0.1223805E-03 0.4475976E+00 -0.2229908E+00 0.2987169E-02 -0.1944519E-02 0.1042650E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 145 1 13 2.407541 2.409506 28
2 82 1 24 2.003072 2.003472 26
3 124 1 26 1.917652 1.918029 25
4 135 1 33 1.913020 1.913530 25
5 134 1 39 1.901324 1.901755 24
6 125 1 41 1.755653 1.755662 21
7 127 2 14 2.430711 2.432589 27
8 136 2 21 2.028123 2.028325 24
9 133 2 28 1.948982 1.949170 26
10 110 2 36 2.089359 2.089667 26
11 126 2 37 1.994384 1.994690 24
12 171 2 42 1.798266 1.798275 24
13 140 3 15 2.431848 2.433865 27
14 103 3 23 2.034401 2.034609 25
15 113 3 25 2.047596 2.047798 25
16 139 3 34 2.001070 2.001430 25
17 143 3 40 1.960575 1.960872 27
18 128 3 43 1.796388 1.796396 23
19 107 4 16 2.416487 2.418009 27
20 138 4 22 1.873430 1.873710 25
21 141 4 27 1.883734 1.884043 26
22 91 4 35 1.983004 1.983546 25
23 114 4 38 1.996876 1.997449 25
24 129 4 44 1.756048 1.756059 26
25 150 5 13 2.436581 2.438537 28
26 157 5 18 2.005531 2.005811 26
27 172 5 28 1.984883 1.985047 25
28 166 5 29 2.003498 2.003824 29
29 173 5 39 2.063929 2.064223 27
30 177 5 45 1.796530 1.796535 24
31 148 6 15 2.440609 2.442666 28
32 175 6 20 1.976189 1.976367 27
33 174 6 27 2.056870 2.057070 28
34 176 6 31 2.009237 2.009584 27
35 158 6 40 2.006769 2.007088 26
36 167 6 46 1.797226 1.797233 27
37 97 7 16 2.401775 2.403557 27
38 65 7 19 1.912139 1.912621 25
39 99 7 25 1.885096 1.885396 25
40 79 7 32 1.982885 1.983445 24
41 100 7 38 1.950097 1.950656 26
42 63 7 47 1.754579 1.754587 23
43 96 8 14 2.422801 2.424795 27
44 168 8 17 2.045447 2.045651 26
45 95 8 26 2.008855 2.009135 24
46 58 8 30 2.017173 2.017542 24
47 94 8 37 1.971127 1.971428 25
48 75 8 48 1.796303 1.796313 25
49 55 9 14 2.407584 2.409469 27
50 78 9 19 2.008439 2.008832 25
51 109 9 23 1.897485 1.897828 26
52 59 9 30 1.937655 1.938198 25
53 102 9 36 1.889572 1.889958 25
54 70 9 49 1.756444 1.756456 22
55 88 10 16 2.415420 2.416925 27
56 85 10 17 1.885802 1.886105 24
57 169 10 24 1.914775 1.915252 27
58 73 10 32 1.957799 1.958338 24
59 80 10 35 1.961397 1.961965 26
60 69 10 50 1.755028 1.755038 22
61 154 11 13 2.451443 2.453447 29
62 161 11 20 1.957906 1.958098 25
63 147 11 22 2.070225 2.070418 25
64 159 11 29 1.965084 1.965357 26
65 152 11 33 2.053594 2.053893 27
66 163 11 51 1.798687 1.798696 26
67 164 12 15 2.418602 2.420130 31
68 160 12 18 1.923278 1.923611 25
69 153 12 21 1.907304 1.907636 27
70 162 12 31 1.949098 1.949636 28
71 155 12 34 1.952418 1.952936 25
72 165 12 52 1.757264 1.757273 23
73 131 13 53 1.702393 1.702396 21
74 117 14 53 1.704461 1.704464 23
75 132 15 53 1.701654 1.701656 23
76 121 16 53 1.714176 1.714177 23
77 170 21 23 3.319662 3.324185 35

Timing

Factor
Cpu 263344.50
System 563.47
Elapsed 265187.89


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