GENERAL INFO

Title: /AsTaW As01Ta07W04O39-2H-iso-14515920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114782
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta7W4
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: -12
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 2.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.03
Elapsed 2.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 3.11

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -350.3620 eV
Kinetic Energy 417.8767 eV
Coulomb (Steric+OrbInt) Energy 69.8704 eV
XC Energy -447.2132 eV
Solvation -170.2196 eV
Total Bonding Energy -480.0477 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059552
Orthogonalized Fragments: 0.00039312901010
SCF: 0.00028794334949

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
5.69369418 3.62596924 -3.93423875 7.81306860

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.31631164 -36.09097923 -20.78251410 44.99553787 33.73499982 -0.67922623

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.934265 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.546 41.818 241.172 332.536
Internal Energy (kcal.mol-1): 0.889 0.889 129.168 130.945
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.548 229.509
G (kJ.mol-1 // kcal.mol-1) -46182 // -11037.8

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.070571 -2.581527 2.612984
Ta 2.592553 2.585774 -0.085489
Ta -2.665309 -2.590944 -0.094408
Ta -2.611437 -0.285861 -2.737890
Ta -2.596691 0.088486 2.613612
Ta 2.604639 -0.152104 2.579035
Ta 2.674436 0.100092 -2.556784
As -0.083812 -0.072905 -0.061665
W 0.101435 2.484880 -2.563083
W -0.096080 2.577615 2.591091
W 2.526680 -2.646481 0.067839
W -2.579477 2.514344 0.105246
O 0.938089 -1.021165 0.945559
O -1.110145 -1.019682 -1.023564
O 0.957159 0.928301 -1.005272
O -0.996687 0.960534 0.990020
O -3.161328 -1.151319 1.214574
O 3.118106 -1.202474 -1.118517
O -3.045470 1.207893 -1.064960
O 3.095032 1.232444 1.226627
O 1.370809 -1.281959 -3.178468
O 1.138933 1.226036 3.067956
O -1.156386 1.154793 -3.005876
O -1.237322 -1.185677 3.197249
O -1.115903 3.007960 -1.122166
O -1.234956 -3.046489 1.235436
O 1.119254 3.084218 1.197675
O 1.267595 -3.121220 -1.155140
O 3.464937 -1.556728 1.518918
O -3.550392 -1.636546 -1.603382
O 3.528132 1.575531 -1.511884
O -3.473389 1.645389 1.564753
O 1.509650 -1.512645 3.519991
O 1.516508 1.516971 -3.472388
O -1.506154 1.607098 3.481088
O -1.971809 -1.403827 -4.029235
O -1.578171 -3.778009 -1.353975
O -1.489909 3.451436 1.533593
O 1.574657 -3.476696 1.532848
O 1.477022 3.433812 -1.572371
O -0.195442 -3.891962 3.850333
O 3.973994 -0.132757 -3.804455
O -0.264550 3.720685 -3.783480
O 0.221195 3.837008 3.801060
O 3.816896 -3.846625 -0.192986
O 3.778883 3.927077 0.226721
O -3.726122 3.831978 -0.238955
O -3.968270 -3.810717 0.266727
O -4.039759 0.463196 -3.621295
O -3.882756 -0.118837 3.883031
O 3.857067 0.179874 3.855994
H 1.112887 -1.919442 -2.456526
H -0.642494 -3.453928 -1.305245

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.070571 -2.581527 2.612984 0.3882647E+07
2 2.592553 2.585774 -0.085489 0.3882647E+07
3 -2.665309 -2.590944 -0.094408 0.3882647E+07
4 -2.611437 -0.285861 -2.737890 0.3882647E+07
5 -2.596691 0.088486 2.613612 0.3882647E+07
6 2.604639 -0.152104 2.579035 0.3882647E+07
7 2.674436 0.100092 -2.556784 0.3882647E+07
8 -0.083812 -0.072905 -0.061665 0.4276092E+05
9 0.101435 2.484880 -2.563083 0.4361415E+07
10 -0.096080 2.577615 2.591091 0.4361415E+07
11 2.526680 -2.646481 0.067839 0.4361415E+07
12 -2.579477 2.514344 0.105246 0.4361415E+07
13 0.938089 -1.021165 0.945559 0.3190173E+03
14 -1.110145 -1.019682 -1.023564 0.3190664E+03
15 0.957159 0.928301 -1.005272 0.3189954E+03
16 -0.996687 0.960534 0.990020 0.3190083E+03
17 -3.161328 -1.151319 1.214574 0.3188129E+03
18 3.118106 -1.202474 -1.118517 0.3188169E+03
19 -3.045470 1.207893 -1.064960 0.3190398E+03
20 3.095032 1.232444 1.226627 0.3188140E+03
21 1.370809 -1.281959 -3.178468 0.3186418E+03
22 1.138933 1.226036 3.067956 0.3188640E+03
23 -1.156386 1.154793 -3.005876 0.3188598E+03
24 -1.237322 -1.185677 3.197249 0.3188094E+03
25 -1.115903 3.007960 -1.122166 0.3188484E+03
26 -1.234956 -3.046489 1.235436 0.3188160E+03
27 1.119254 3.084218 1.197675 0.3188487E+03
28 1.267595 -3.121220 -1.155140 0.3191096E+03
29 3.464937 -1.556728 1.518918 0.3188710E+03
30 -3.550392 -1.636546 -1.603382 0.3188089E+03
31 3.528132 1.575531 -1.511884 0.3188460E+03
32 -3.473389 1.645389 1.564753 0.3188862E+03
33 1.509650 -1.512645 3.519991 0.3188401E+03
34 1.516508 1.516971 -3.472388 0.3188714E+03
35 -1.506154 1.607098 3.481088 0.3188846E+03
36 -1.971809 -1.403827 -4.029235 0.3190259E+03
37 -1.578171 -3.778009 -1.353975 0.3186243E+03
38 -1.489909 3.451436 1.533593 0.3189051E+03
39 1.574657 -3.476696 1.532848 0.3188653E+03
40 1.477022 3.433812 -1.572371 0.3188831E+03
41 -0.195442 -3.891962 3.850333 0.3190263E+03
42 3.973994 -0.132757 -3.804455 0.3190383E+03
43 -0.264550 3.720685 -3.783480 0.3191494E+03
44 0.221195 3.837008 3.801060 0.3191419E+03
45 3.816896 -3.846625 -0.192986 0.3191202E+03
46 3.778883 3.927077 0.226721 0.3190354E+03
47 -3.726122 3.831978 -0.238955 0.3191312E+03
48 -3.968270 -3.810717 0.266727 0.3190261E+03
49 -4.039759 0.463196 -3.621295 0.3189887E+03
50 -3.882756 -0.118837 3.883031 0.3190352E+03
51 3.857067 0.179874 3.855994 0.3190315E+03
52 1.112887 -1.919442 -2.456526 0.4429163E+00
53 -0.642494 -3.453928 -1.305245 0.4521889E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.769312 -0.557723 0.569178 0.8098549E-02 0.2953373E-01 0.7162313E-03 0.7620326E+00 -0.1479601E+01 0.5860024E-02 -0.4336616E-02 0.1523408E-02
55 -2.219964 1.062139 1.460136 0.2475198E-01 0.9200613E-01 0.1024800E-01 0.1574513E+01 -0.2438778E+01 0.2137039E-01 -0.1973925E-01 0.1631141E-02
58 -3.038545 -0.285235 -0.282149 0.5064084E-02 0.1926256E-01 0.3156725E-03 0.5342369E+00 -0.1461929E+01 0.3639210E-02 -0.2462778E-02 0.1176431E-02
59 -0.419861 -1.088332 -2.829545 0.2981045E-02 0.1061985E-01 0.8014223E-04 0.4006599E+00 -0.1277547E+01 0.1947264E-02 -0.1239566E-02 0.7076979E-03
60 -0.189895 -2.351227 -1.121766 0.6482265E-02 0.2466666E-01 0.6095506E-03 0.6295748E+00 -0.1825663E+01 0.4758174E-02 -0.3349681E-02 0.1408492E-02
61 0.524269 1.693146 0.502067 0.7130441E-02 0.2750053E-01 0.5769854E-03 0.6619107E+00 -0.1397690E+01 0.5341875E-02 -0.3808619E-02 0.1533257E-02
68 -0.610419 0.489863 -1.676556 0.8974964E-02 0.3461910E-01 0.1034333E-02 0.7715284E+00 -0.1545273E+01 0.6882751E-02 -0.5110727E-02 0.1772024E-02
71 -1.730152 0.509649 -0.544971 0.9029186E-02 0.3449928E-01 0.1038092E-02 0.7820192E+00 -0.1560442E+01 0.6874010E-02 -0.5123199E-02 0.1750811E-02
74 -0.309866 -0.558892 -3.195198 0.2942989E-02 0.1019744E-01 0.8776715E-04 0.4084163E+00 -0.1455362E+01 0.1873106E-02 -0.1196853E-02 0.6762532E-03
80 0.538095 0.490422 1.704191 0.7132724E-02 0.2748423E-01 0.5789951E-03 0.6626568E+00 -0.1402445E+01 0.5339563E-02 -0.3808070E-02 0.1531494E-02
82 -1.780337 1.731610 -1.740629 0.1125164E-01 0.5439611E-01 0.2028361E-02 0.7157123E+00 -0.1293229E+01 0.1068818E-01 -0.7777340E-02 0.2910844E-02
84 -1.859714 -1.761366 1.858374 0.1116881E-01 0.4969918E-01 0.1649953E-02 0.7737640E+00 -0.1256545E+01 0.9885507E-02 -0.7346219E-02 0.2539289E-02
85 -2.296177 -1.172623 -1.440545 0.2674064E-01 0.1034337E+00 0.1531245E-01 0.1593080E+01 -0.5505285E+01 0.2410471E-01 -0.2235099E-01 0.1753720E-02
86 -0.183852 3.016360 0.213844 0.5939464E-02 0.2436869E-01 0.6538290E-03 0.5508410E+00 -0.2439324E+01 0.4620752E-02 -0.3149331E-02 0.1471421E-02
88 -1.201073 2.180451 1.270578 0.2666854E-01 0.1072854E+00 0.1658928E-01 0.1528989E+01 -0.6781728E+01 0.2471583E-01 -0.2261031E-01 0.2105525E-02
89 -0.551071 1.630014 -0.533983 0.8782352E-02 0.3427113E-01 0.9309716E-03 0.7516854E+00 -0.1436652E+01 0.6785235E-02 -0.5002687E-02 0.1782548E-02
92 0.052072 -0.069374 3.079795 0.4691850E-02 0.1793717E-01 0.3869878E-03 0.5051645E+00 -0.4211919E+01 0.3367079E-02 -0.2249866E-02 0.1117213E-02
97 -1.420692 1.072615 2.216806 0.2469660E-01 0.9295260E-01 0.1117766E-01 0.1552673E+01 -0.3002352E+01 0.2150564E-01 -0.1977314E-01 0.1732507E-02
99 -2.057300 2.076992 2.085390 0.1195210E-01 0.5437801E-01 0.1713238E-02 0.7917660E+00 -0.1139669E+01 0.1085695E-01 -0.8119389E-02 0.2737557E-02
101 0.041125 -3.052930 0.058384 0.4349080E-02 0.1657337E-01 0.3065187E-03 0.4817978E+00 -0.2634631E+01 0.3094936E-02 -0.2046531E-02 0.1048405E-02
102 -0.648880 -1.690554 0.545873 0.8387446E-02 0.3053208E-01 0.7967667E-03 0.7814594E+00 -0.1531742E+01 0.6082829E-02 -0.4532638E-02 0.1550191E-02
103 2.165419 -1.132240 1.349527 0.2412355E-01 0.9139416E-01 0.1171229E-01 0.1518553E+01 -0.4922933E+01 0.2101515E-01 -0.1918176E-01 0.1833392E-02
104 1.023134 -2.224601 1.430301 0.2513282E-01 0.9534739E-01 0.1144143E-01 0.1558499E+01 -0.2743209E+01 0.2208285E-01 -0.2032885E-01 0.1754001E-02
105 1.785994 1.820113 1.805158 0.1152574E-01 0.5420643E-01 0.1959218E-02 0.7476133E+00 -0.1256465E+01 0.1072297E-01 -0.7894323E-02 0.2828642E-02
106 1.702335 0.525589 0.547137 0.6692433E-02 0.2498218E-01 0.4747371E-03 0.6555756E+00 -0.1394508E+01 0.4846102E-02 -0.3446658E-02 0.1399444E-02
111 -0.591832 -0.599948 1.736514 0.7088878E-02 0.2586455E-01 0.5092991E-03 0.6969539E+00 -0.1393521E+01 0.5061858E-02 -0.3657579E-02 0.1404279E-02
120 0.393314 -1.802961 -0.743120 0.6533890E-02 0.2456038E-01 0.6182206E-03 0.6407142E+00 -0.1937932E+01 0.4749072E-02 -0.3358048E-02 0.1391024E-02
124 0.236287 3.015450 -0.194798 0.5850603E-02 0.2365465E-01 0.5776092E-03 0.5533896E+00 -0.2005912E+01 0.4487869E-02 -0.3062074E-02 0.1425795E-02
125 2.061116 2.005184 -2.034404 0.1145978E-01 0.4869312E-01 0.1322632E-02 0.8243391E+00 -0.1104800E+01 0.9788005E-02 -0.7402730E-02 0.2385275E-02
126 0.490071 -0.813573 -1.781647 0.5409723E-02 0.2060467E-01 0.4001568E-03 0.5575354E+00 -0.1697168E+01 0.3912772E-02 -0.2674376E-02 0.1238396E-02
129 1.320356 -1.137891 2.192564 0.2338861E-01 0.8546121E-01 0.1054926E-01 0.1542357E+01 -0.6301083E+01 0.1973569E-01 -0.1810608E-01 0.1629613E-02
133 1.467039 0.980834 -2.202688 0.2544181E-01 0.9666252E-01 0.1111683E-01 0.1568924E+01 -0.2347548E+01 0.2242942E-01 -0.2069322E-01 0.1736205E-02
137 0.317393 -1.656182 -1.638777 0.5520116E-02 0.2096622E-01 0.4426637E-03 0.5666827E+00 -0.1881183E+01 0.3989420E-02 -0.2737285E-02 0.1252135E-02
140 1.697776 -0.570535 -0.560059 0.7640605E-02 0.2940488E-01 0.6626546E-03 0.6946084E+00 -0.1401461E+01 0.5751850E-02 -0.4152480E-02 0.1599370E-02
144 1.448878 2.147287 -1.013708 0.2419958E-01 0.9055228E-01 0.9506465E-02 0.1540732E+01 -0.2229853E+01 0.2090524E-01 -0.1917242E-01 0.1732825E-02
145 2.202836 1.334482 -1.127107 0.2279932E-01 0.8269299E-01 0.9864021E-02 0.1527616E+01 -0.6324478E+01 0.1904563E-01 -0.1741801E-01 0.1627617E-02
148 2.035805 -2.058485 2.079428 0.1138613E-01 0.4817632E-01 0.1335786E-02 0.8242768E+00 -0.1133064E+01 0.9683996E-02 -0.7323912E-02 0.2360084E-02
149 1.911777 -1.832853 -1.767653 0.1306537E-01 0.5968602E-01 0.2630273E-02 0.8367772E+00 -0.1364289E+01 0.1202867E-01 -0.9135826E-02 0.2892839E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.293759 -1.306630 -3.573870 0.3957194E-02 0.1297581E-01 0.3051079E-03 0.5257639E+00 0.1716649E+00 0.2446894E-02 -0.1649836E-02 0.7970588E-03
57 -3.377154 0.115658 -3.209698 0.1872173E+00 0.7084126E+00 0.1880419E+01 0.5959872E+01 0.2146480E-01 0.2939875E+00 -0.4108718E+00 -0.1168843E+00
62 -3.363738 -3.245152 0.097774 0.1957100E+00 0.7478597E+00 0.2081821E+01 0.6078755E+01 0.1877137E-02 0.3140623E+00 -0.4411596E+00 -0.1270974E+00
64 -1.992629 2.995037 0.860185 0.1167098E+00 0.4633975E+00 0.6889242E+00 0.4144813E+01 0.2833657E-01 0.1572619E+00 -0.1986744E+00 -0.4141254E-01
65 -3.041459 2.043792 0.884881 0.1529786E+00 0.5875583E+00 0.1220234E+01 0.5131919E+01 0.3063308E-01 0.2235640E+00 -0.3002383E+00 -0.7667438E-01
67 -3.122095 -2.079298 -0.896497 0.1250506E+00 0.5083029E+00 0.8459527E+00 0.4239357E+01 0.2750183E-01 0.1745037E+00 -0.2219317E+00 -0.4742799E-01
69 -2.817492 1.807678 -0.523118 0.1964306E+00 0.7895911E+00 0.2175941E+01 0.5792858E+01 0.1677030E-01 0.3221814E+00 -0.4469650E+00 -0.1247836E+00
73 -3.048494 0.908707 2.053345 0.1018711E+00 0.4223382E+00 0.5529080E+00 0.3625527E+01 0.1811063E-01 0.1341896E+00 -0.1627947E+00 -0.2860508E-01
75 -3.098484 -0.999070 -2.129477 0.1234999E+00 0.4901086E+00 0.8094680E+00 0.4306241E+01 0.1928927E-01 0.1696233E+00 -0.2167195E+00 -0.4709618E-01
77 -2.886795 -0.571250 1.867285 0.1360835E+00 0.5693266E+00 0.1045858E+01 0.4357737E+01 0.1421703E-01 0.1982617E+00 -0.2541918E+00 -0.5593009E-01
79 -2.831365 0.495509 -1.857775 0.5846302E-01 0.2548935E+00 0.1727598E+00 0.2380801E+01 0.7340089E-02 0.6776770E-01 -0.7181202E-01 -0.4044324E-02
81 -2.015298 0.889774 3.060501 0.1048957E+00 0.4322225E+00 0.5860818E+00 0.3719647E+01 0.1213179E-01 0.1390252E+00 -0.1699948E+00 -0.3096959E-01
83 -1.847412 -1.764037 -0.539139 0.4520827E-01 0.1895778E+00 0.9064866E-01 0.2085397E+01 0.3145956E-01 0.4806901E-01 -0.4874357E-01 -0.6745586E-03
87 -1.799358 2.761385 -0.546354 0.1298108E+00 0.5352579E+00 0.9106573E+00 0.4284514E+01 0.1259867E-01 0.1847647E+00 -0.2357148E+00 -0.5095017E-01
90 -1.871513 -0.590225 2.913502 0.1358282E+00 0.5713208E+00 0.1047959E+01 0.4328955E+01 0.1240104E-01 0.1982710E+00 -0.2537119E+00 -0.5544085E-01
91 -1.843582 0.473711 -2.869693 0.9997997E-01 0.4349151E+00 0.5663192E+00 0.3412430E+01 0.8516169E-02 0.1343241E+00 -0.1599193E+00 -0.2559529E-01
93 -1.762493 0.507129 1.763978 0.4127873E-01 0.1722858E+00 0.7239904E-01 0.1972003E+01 0.1217624E-01 0.4287047E-01 -0.4266949E-01 0.2009811E-03
94 -1.819816 -0.635776 -1.845304 0.4461519E-01 0.1903547E+00 0.9066001E-01 0.2031674E+01 0.2576210E-01 0.4783990E-01 -0.4809113E-01 -0.2512226E-03
95 -2.078573 -3.205511 -0.753701 0.1129759E+00 0.4352868E+00 0.6567450E+00 0.4179724E+01 0.8734517E-01 0.1483552E+00 -0.1878888E+00 -0.3953354E-01
96 -1.905199 -2.823442 0.609733 0.1189480E+00 0.5003529E+00 0.7897797E+00 0.3962161E+01 0.3306984E-01 0.1659954E+00 -0.2069026E+00 -0.4090720E-01
98 -1.753930 1.705687 0.537770 0.4807473E-01 0.1889233E+00 0.8995699E-01 0.2318403E+01 0.1316660E-01 0.4973724E-01 -0.5224365E-01 -0.2506409E-02
108 -0.836736 3.026162 2.019374 0.1396790E+00 0.5423398E+00 0.1007947E+01 0.4777790E+01 0.3252311E-01 0.1983561E+00 -0.2611272E+00 -0.6277110E-01
109 -0.010170 3.010438 0.046375 0.5997038E-02 0.2354938E-01 0.8074867E-03 0.5792442E+00 0.1807044E+01 0.4493265E-02 -0.3099185E-02 0.1394080E-02
110 0.407627 -0.530763 0.422664 0.1775324E+00 0.4544055E+00 0.1149786E+01 0.8504181E+01 0.3642924E-02 0.2367487E+00 -0.3598960E+00 -0.1231473E+00
112 -0.523284 0.424857 0.443062 0.1719467E+00 0.4310361E+00 0.1051262E+01 0.8500070E+01 0.7390590E-02 0.2244992E+00 -0.3412394E+00 -0.1167402E+00
114 -0.570973 1.770533 -2.785844 0.1624842E+00 0.6852085E+00 0.1506880E+01 0.4865666E+01 0.1470623E-01 0.2531179E+00 -0.3349337E+00 -0.8181578E-01
115 -0.537303 1.736977 1.757880 0.4131049E-01 0.1617548E+00 0.6215431E-01 0.2103083E+01 0.1618001E-01 0.4113346E-01 -0.4182822E-01 -0.6947584E-03
117 0.550913 2.834309 1.844183 0.1502635E+00 0.6166778E+00 0.1247204E+01 0.4745811E+01 0.1232923E-01 0.2247228E+00 -0.2952762E+00 -0.7055337E-01
118 -0.621812 -1.839088 2.914186 0.1202996E+00 0.5038112E+00 0.8062058E+00 0.4009763E+01 0.2084135E-01 0.1681420E+00 -0.2103312E+00 -0.4218922E-01
119 0.130915 -2.025950 -1.059438 0.6952923E-02 0.2601992E-01 0.1063395E-02 0.6707896E+00 0.6453956E+00 0.5063898E-02 -0.3622817E-02 0.1441081E-02
121 -0.624767 -2.818213 1.878305 0.1352176E+00 0.5738171E+00 0.1045381E+01 0.4277879E+01 0.7029997E-02 0.1979162E+00 -0.2523781E+00 -0.5446192E-01
122 0.227552 -1.255765 -1.928861 0.5956693E-02 0.2311582E-01 0.8187267E-03 0.5835067E+00 0.4370947E+00 0.4414646E-02 -0.3050338E-02 0.1364308E-02
127 -0.071074 -3.284100 3.276086 0.1954099E+00 0.7415455E+00 0.2059014E+01 0.6114855E+01 0.4015952E-02 0.3125261E+00 -0.4396658E+00 -0.1271397E+00
128 0.031472 -3.350086 -1.249974 0.2479889E-01 0.8183886E-01 0.2404459E-01 0.1775718E+01 0.1063106E-01 0.1969493E-01 -0.1893014E-01 0.7647896E-03
130 0.486865 -1.764265 1.743754 0.4087223E-01 0.1713485E+00 0.7109086E-01 0.1950354E+01 0.1995239E-01 0.4248268E-01 -0.4212823E-01 0.3544481E-03
131 1.830006 0.576178 2.827178 0.9961678E-01 0.4291705E+00 0.5510790E+00 0.3437194E+01 0.1731344E-01 0.1329927E+00 -0.1586928E+00 -0.2570006E-01
132 0.516876 1.672016 -1.749548 0.5095315E-01 0.2017848E+00 0.1042389E+00 0.2391534E+01 0.1422193E-01 0.5373809E-01 -0.5702999E-01 -0.3291896E-02
134 0.563702 1.852104 2.831340 0.1601043E+00 0.6558336E+00 0.1424371E+01 0.4960108E+01 0.1589576E-01 0.2448475E+00 -0.3257366E+00 -0.8088909E-01
135 -0.094489 3.150598 -3.220391 0.2207249E+00 0.8224248E+00 0.2629809E+01 0.6754644E+01 0.4895543E-02 0.3685369E+00 -0.5314676E+00 -0.1629307E+00
136 0.832976 -2.008912 3.082794 0.1201411E+00 0.4909788E+00 0.7779154E+00 0.4105534E+01 0.5663983E-02 0.1658185E+00 -0.2088924E+00 -0.4307384E-01
138 0.832848 2.975455 -2.025126 0.1440837E+00 0.5659470E+00 0.1086789E+01 0.4821647E+01 0.3028971E-01 0.2080244E+00 -0.2745620E+00 -0.6653761E-01
139 0.073991 3.256162 3.242991 0.2208134E+00 0.8109227E+00 0.2602438E+01 0.6855033E+01 0.1341386E-02 0.3667747E+00 -0.5308187E+00 -0.1640440E+00
141 0.415294 0.409369 -0.517280 0.1752029E+00 0.4471998E+00 0.1114347E+01 0.8453053E+01 0.6702005E-02 0.2320418E+00 -0.3522836E+00 -0.1202418E+00
142 0.863637 -3.043032 2.036260 0.1057613E+00 0.4352682E+00 0.5968232E+00 0.3744563E+01 0.2404195E-01 0.1404567E+00 -0.1720964E+00 -0.3163969E-01
143 1.194348 -2.325849 -2.014082 0.3821330E-01 0.1138477E+00 0.5857087E-01 0.2624097E+01 0.1348545E-01 0.3142242E-01 -0.3438292E-01 -0.2960498E-02
146 0.855361 1.961156 -3.031653 0.1448978E+00 0.5580088E+00 0.1081566E+01 0.4936375E+01 0.3706010E-01 0.2077740E+00 -0.2760458E+00 -0.6827181E-01
150 1.700807 -1.800407 0.495478 0.4252900E-01 0.1658259E+00 0.6667326E-01 0.2153290E+01 0.1259252E-01 0.4251563E-01 -0.4357478E-01 -0.1059145E-02
151 1.810517 2.838804 0.595813 0.1143122E+00 0.4939270E+00 0.7464730E+00 0.3756397E+01 0.1291763E-01 0.1596289E+00 -0.1957761E+00 -0.3614716E-01
152 2.015975 -0.872258 3.068750 0.1280282E+00 0.5214552E+00 0.8908042E+00 0.4297726E+01 0.1466427E-01 0.1802872E+00 -0.2302106E+00 -0.4992339E-01
153 1.984512 -0.638068 -2.864724 0.1254223E+00 0.4964017E+00 0.8428888E+00 0.4362527E+01 0.1058761E+00 0.1729655E+00 -0.2218306E+00 -0.4886510E-01
154 1.734345 -0.569207 1.727052 0.3632241E-01 0.1514861E+00 0.5333016E-01 0.1812166E+01 0.2086841E-01 0.3668595E-01 -0.3550035E-01 0.1185592E-02
156 1.778177 0.496843 -1.746552 0.3939222E-01 0.1646765E+00 0.6484899E-01 0.1908384E+01 0.1870598E-01 0.4054049E-01 -0.3991186E-01 0.6286252E-03
157 2.056288 0.847656 -3.029004 0.1089430E+00 0.4434523E+00 0.6306293E+00 0.3861579E+01 0.1514810E-01 0.1452598E+00 -0.1796565E+00 -0.3439673E-01
158 2.012836 -3.072341 0.849805 0.1471865E+00 0.5658396E+00 0.1123464E+01 0.4996891E+01 0.2663433E-01 0.2121165E+00 -0.2827732E+00 -0.7065664E-01
159 2.829214 -1.875282 -0.560825 0.1349353E+00 0.5462355E+00 0.9726150E+00 0.4478259E+01 0.1726466E-01 0.1929636E+00 -0.2493683E+00 -0.5640471E-01
160 1.739801 1.722268 -0.530727 0.3535675E-01 0.1465769E+00 0.4965012E-01 0.1790611E+01 0.1713373E-01 0.3536542E-01 -0.3408661E-01 0.1278814E-02
161 2.850140 1.863231 0.612047 0.1365246E+00 0.5732632E+00 0.1061518E+01 0.4351217E+01 0.1506122E-01 0.1994769E+00 -0.2556380E+00 -0.5616110E-01
162 1.995975 3.023120 -0.869714 0.1098170E+00 0.4525380E+00 0.6477130E+00 0.3834783E+01 0.1200999E-01 0.1477307E+00 -0.1823269E+00 -0.3459621E-01
163 3.008449 -2.060075 0.834549 0.1124288E+00 0.4426539E+00 0.6266030E+00 0.4077038E+01 0.5375104E-02 0.1489722E+00 -0.1872809E+00 -0.3830870E-01
164 3.050735 -0.897998 2.009148 0.1365535E+00 0.5464901E+00 0.1011999E+01 0.4565998E+01 0.3121815E-01 0.1950514E+00 -0.2534802E+00 -0.5842885E-01
165 2.895857 -0.593954 -1.793478 0.1226685E+00 0.5168519E+00 0.8438677E+00 0.4037715E+01 0.1748913E-01 0.1730962E+00 -0.2169794E+00 -0.4388320E-01
166 3.371236 -0.024220 -3.226090 0.1982271E+00 0.7488345E+00 0.2115179E+01 0.6201532E+01 0.8162571E-02 0.3183025E+00 -0.4493963E+00 -0.1310938E+00
167 3.276267 0.024937 3.263715 0.1968007E+00 0.7424413E+00 0.2082447E+01 0.6180097E+01 0.4077162E-02 0.3149219E+00 -0.4442334E+00 -0.1293115E+00
168 3.116844 0.881903 -1.995964 0.1226502E+00 0.5086722E+00 0.8251920E+00 0.4101622E+01 0.1413607E-01 0.1717112E+00 -0.2162544E+00 -0.4454319E-01
169 3.221400 -3.293071 -0.071964 0.2172940E+00 0.8004692E+00 0.2522600E+01 0.6761058E+01 0.8840565E-02 0.3589123E+00 -0.5177073E+00 -0.1587950E+00
170 3.078987 2.043152 -0.841912 0.1284330E+00 0.5199154E+00 0.8956466E+00 0.4333195E+01 0.4798990E-02 0.1805232E+00 -0.2310675E+00 -0.5054433E-01
171 -3.286306 -0.021709 3.294204 0.1969208E+00 0.7470573E+00 0.2092600E+01 0.6148163E+01 0.2013776E-02 0.3158858E+00 -0.4450072E+00 -0.1291215E+00
172 -2.919551 -1.826616 0.599465 0.1178067E+00 0.4972814E+00 0.7761036E+00 0.3923086E+01 0.1437154E-01 0.1641668E+00 -0.2040133E+00 -0.3984645E-01
173 -2.268071 -0.884808 -3.430642 0.1939743E+00 0.7525122E+00 0.2065140E+01 0.5952141E+01 0.9082563E-02 0.3120462E+00 -0.4359643E+00 -0.1239181E+00
174 -0.855093 -3.526754 -1.315860 0.3250124E+00 -0.1633900E+01 0.5736149E+01 -0.6479692E+01 0.2214754E-02 0.1688153E+00 -0.7461055E+00 -0.5772902E+00
175 -0.847854 2.051727 3.050100 0.1488610E+00 0.5831108E+00 0.1165090E+01 0.4941175E+01 0.3170709E-01 0.2172373E+00 -0.2886969E+00 -0.7145961E-01
176 -0.546980 2.745946 -1.794205 0.1353255E+00 0.5518789E+00 0.9843567E+00 0.4453847E+01 0.1107169E-01 0.1943958E+00 -0.2508219E+00 -0.5642609E-01
177 -0.583001 -0.528172 -0.526146 0.1871074E+00 0.4935311E+00 0.1305901E+01 0.8546409E+01 0.2208110E-01 0.2580018E+00 -0.3926208E+00 -0.1346190E+00
178 3.228897 3.304952 0.081226 0.1976128E+00 0.7442809E+00 0.2095890E+01 0.6207281E+01 0.2428198E-02 0.3165452E+00 -0.4470201E+00 -0.1304750E+00
179 1.846628 -2.894619 -0.587238 0.1975343E+00 0.7691837E+00 0.2134567E+01 0.6002340E+01 0.8764462E-02 0.3205682E+00 -0.4488405E+00 -0.1282723E+00
180 2.855540 0.582504 1.859622 0.1210531E+00 0.5171899E+00 0.8322595E+00 0.3946900E+01 0.1279835E-01 0.1712524E+00 -0.2132072E+00 -0.4195488E-01
181 -3.196853 3.223790 -0.079183 0.2177098E+00 0.8099361E+00 0.2546826E+01 0.6703358E+01 0.5523548E-02 0.3612098E+00 -0.5199356E+00 -0.1587258E+00
182 1.171097 -1.774984 -2.619121 0.3171781E+00 -0.1577125E+01 0.5494074E+01 -0.6445438E+01 0.2672475E-02 0.1606984E+00 -0.7156779E+00 -0.5549795E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 -1.182890 -1.104878 1.209087 0.4807543E-02 0.1712246E-01 0.1085188E-03 0.5511277E+00 -0.2792964E+00 0.3246938E-02 -0.2213260E-02 0.1033677E-02
66 -1.180455 1.086195 -1.140724 0.5164041E-02 0.2017363E-01 0.1473016E-03 0.5270015E+00 -0.2993594E+00 0.3805253E-02 -0.2567097E-02 0.1238155E-02
70 -1.934113 1.935102 1.958600 0.1181817E-01 0.5303367E-01 0.1185928E-02 0.7967319E+00 -0.7589736E+00 0.1059951E-01 -0.7940607E-02 0.2658905E-02
72 0.041257 2.255574 0.024943 0.4502981E-02 0.1843909E-01 0.1396652E-03 0.4588885E+00 -0.3061470E+00 0.3425744E-02 -0.2241715E-02 0.1184029E-02
76 1.017640 -1.182906 -1.244587 0.4152073E-02 0.1575894E-01 0.1133849E-03 0.4690232E+00 -0.4904749E+00 0.2934462E-02 -0.1929188E-02 0.1005274E-02
78 -2.400589 -0.035117 0.023541 0.4560945E-02 0.1817676E-01 0.1527411E-03 0.4755411E+00 -0.4838212E+00 0.3389618E-02 -0.2235047E-02 0.1154572E-02
100 -0.085876 -2.437315 -0.119432 0.3669101E-02 0.1436375E-01 0.9240081E-04 0.4187403E+00 -0.3142270E+00 0.2644570E-02 -0.1698203E-02 0.9463675E-03
107 1.109818 1.085820 1.093750 0.4132599E-02 0.1559297E-01 0.8927103E-04 0.4703160E+00 -0.8742809E-01 0.2904396E-02 -0.1910549E-02 0.9938465E-03
113 1.913782 -1.940527 1.957588 0.1128775E-01 0.4734644E-01 0.9438047E-03 0.8266813E+00 -0.7827242E+00 0.9521923E-02 -0.7207238E-02 0.2314686E-02
116 -0.001548 -0.045725 2.381164 0.3825577E-02 0.1506947E-01 0.9703559E-04 0.4279012E+00 -0.2102792E+00 0.2780254E-02 -0.1793142E-02 0.9871120E-03
123 -0.343984 -0.663851 -2.873633 0.2866858E-02 0.1025986E-01 0.6645752E-04 0.3885812E+00 -0.2389089E+00 0.1876093E-02 -0.1187221E-02 0.6888722E-03
147 1.978673 1.914060 -1.943014 0.1142041E-01 0.4807224E-01 0.1025116E-02 0.8302105E+00 -0.8473318E+00 0.9674959E-02 -0.7331859E-02 0.2343100E-02
155 2.348444 0.008140 0.039891 0.3874753E-02 0.1533040E-01 0.9936155E-04 0.4296681E+00 -0.2095511E+00 0.2829525E-02 -0.1826449E-02 0.1003076E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.442871 2.444844 31
2 118 1 24 2.000087 2.000232 28
3 121 1 26 1.954030 1.954263 28
4 136 1 33 2.009009 2.009264 28
5 142 1 39 2.056768 2.056998 26
6 127 1 41 1.821822 1.821831 27
7 110 2 13 1.719878 1.719892 23
8 177 2 14 1.695581 1.695604 20
9 141 2 15 1.725233 1.725251 24
10 112 2 16 1.734179 1.734187 22
11 132 3 15 2.362620 2.364242 30
12 114 3 23 1.883431 1.883742 26
13 176 3 25 1.957491 1.957940 25
14 146 3 34 1.940648 1.941082 26
15 138 3 40 1.942735 1.943196 27
16 135 3 43 1.774973 1.774980 23
17 115 4 16 2.447341 2.449022 33
18 134 4 22 1.891937 1.892278 28
19 117 4 27 1.917105 1.917446 28
20 175 4 35 1.929328 1.929774 24
21 108 4 38 1.955665 1.956149 27
22 139 4 44 1.775037 1.775044 27
23 150 5 13 2.436323 2.437852 29
24 159 5 18 1.960199 1.960473 25
25 179 5 28 1.818337 1.818497 22
26 163 5 29 2.042919 2.043345 26
27 158 5 39 1.934388 1.934834 25
28 169 5 45 1.781300 1.781319 22
29 160 6 15 2.503544 2.505557 29
30 161 6 20 1.950803 1.950999 26
31 151 6 27 2.016325 2.016607 25
32 170 6 31 1.982550 1.982775 24
33 162 6 40 2.043134 2.043383 24
34 178 6 46 1.817677 1.817684 23
35 98 7 16 2.387964 2.389518 30
36 69 7 19 1.814757 1.815037 25
37 87 7 25 1.972877 1.973280 26
38 65 7 32 1.919458 1.919846 26
39 64 7 38 2.026198 2.026635 28
40 181 7 47 1.780289 1.780305 22
41 83 8 14 2.398068 2.400779 30
42 172 8 17 2.007982 2.008147 24
43 96 8 26 2.005471 2.005642 27
44 67 8 30 1.992799 1.993103 27
45 95 8 37 2.043893 2.044314 28
46 62 8 48 1.820981 1.820988 23
47 94 9 14 2.394010 2.396587 30
48 79 9 19 2.284378 2.284556 30
49 91 9 23 2.065060 2.065249 26
50 75 9 30 1.998273 1.998533 29
51 173 9 36 1.823880 1.823903 22
52 57 9 49 1.838912 1.838922 25
53 93 10 16 2.440601 2.442559 31
54 77 10 17 1.952751 1.952959 26
55 90 10 24 1.952437 1.952647 26
56 73 10 32 2.071871 2.072121 27
57 81 10 35 2.061060 2.061294 31
58 171 10 50 1.818893 1.818900 23
59 154 11 13 2.490161 2.492391 29
60 180 11 20 1.996614 1.996788 24
61 131 11 22 2.070413 2.070616 27
62 164 11 29 1.958808 1.959077 25
63 152 11 33 1.983802 1.984040 26
64 167 11 51 1.819178 1.819187 24
65 156 12 15 2.458080 2.460080 29
66 165 12 18 1.990511 1.990874 27
67 153 12 21 1.999000 1.999871 26
68 168 12 31 1.999384 1.999628 25
69 157 12 34 2.046136 2.046377 24
70 166 12 42 1.816522 1.816526 25
71 122 14 21 3.296595 3.401363 37
72 119 14 28 3.176070 3.182025 35
73 56 21 36 3.451340 3.454091 37
74 182 21 52 0.997051 0.997106 18
75 109 25 27 3.222329 3.223658 35
76 143 28 52 1.778147 1.785218 28
77 128 28 53 1.944650 1.946909 28
78 174 37 53 0.991411 0.991465 17

Timing

Factor
Cpu 257571.81
System 474.79
Elapsed 259801.23


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