GENERAL INFO

Title: /Ta Ta09O27-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116000
Program: ADF 2019
Author: Buils, Jordi
Formula: HO27Ta9
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: -8
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 0.32
System 0.03
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.22
System 0.03
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.01
Elapsed 0.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -257.3766 eV
Kinetic Energy 297.9543 eV
Coulomb (Steric+OrbInt) Energy 11.4300 eV
XC Energy -318.8493 eV
Solvation -82.8990 eV
Total Bonding Energy -349.7405 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040559
Orthogonalized Fragments: 0.00030483247705
SCF: 0.00022288310616

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
-149.93986848 -187.09573689 -359.58542758 432.19030375

Quadrupole moment

XX YY ZZ XY XZ YZ
1196.43527427 -865.38663815 -1517.50932450 729.99064374 -1831.45719204 -1926.42591801

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.628211 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.738 40.099 162.723 251.559
Internal Energy (kcal.mol-1): 0.889 0.889 86.738 88.515
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 154.396 160.358
G (kJ.mol-1 // kcal.mol-1) -33685.8 // -8051.1

QTAIM

Geometry in the CP search

Atom x y z
O 5.156550 7.246381 10.862092
O 3.788530 4.944334 5.965847
O 8.446241 4.547778 8.037057
O 6.365319 5.917458 6.378836
O 5.310298 8.390333 7.107819
O 4.703072 7.376502 4.369624
O 6.270188 4.782795 10.120906
O 2.772570 7.368686 6.678351
O 3.619461 3.763013 9.786394
O 1.912114 5.078258 8.172624
O 5.332167 2.131129 12.475510
O 7.054756 7.080709 8.819466
O 6.158618 9.819939 9.595331
O 2.543554 6.151161 10.417679
O 4.717884 1.043797 9.096398
O 2.958162 2.378587 7.467823
O -0.331611 5.012815 10.313123
O 1.131832 2.588366 9.469621
O 2.864555 1.336553 11.312656
O 2.058533 -0.175225 8.946963
O 0.664027 7.851744 8.662312
O 4.473459 6.003394 8.468212
O 5.577840 3.624491 7.737995
O 3.468317 8.547807 9.165118
O 4.344530 4.738588 12.378984
O 1.792114 3.853216 11.945644
O 3.075550 2.426917 14.184036
Ta 4.630439 6.839142 6.086247
Ta 3.688264 4.096015 7.675548
Ta 5.463412 8.238944 9.085890
Ta 2.301231 7.116532 8.551011
Ta 4.542693 5.438372 10.643702
Ta 1.365775 4.395695 10.195406
Ta 2.756011 1.424631 9.371582
Ta 6.776080 5.212557 8.194518
Ta 3.622689 2.771683 12.487175
H 5.196661 1.873542 8.867829

Total CPs

Type CP Number
3,-3 37
3,+1 24
3,-1 56
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 5.156550 7.246381 10.862092 0.3189015E+03
2 3.788530 4.944334 5.965847 0.3189129E+03
3 8.446241 4.547778 8.037057 0.3190800E+03
4 6.365319 5.917458 6.378836 0.3188651E+03
5 5.310298 8.390333 7.107819 0.3188662E+03
6 4.703072 7.376502 4.369624 0.3190870E+03
7 6.270188 4.782795 10.120906 0.3189134E+03
8 2.772570 7.368686 6.678351 0.3188711E+03
9 3.619461 3.763013 9.786394 0.3188171E+03
10 1.912114 5.078258 8.172624 0.3188068E+03
11 5.332167 2.131129 12.475510 0.3190446E+03
12 7.054756 7.080709 8.819466 0.3188667E+03
13 6.158618 9.819939 9.595331 0.3190855E+03
14 2.543554 6.151161 10.417679 0.3187958E+03
15 4.717884 1.043797 9.096398 0.3186495E+03
16 2.958162 2.378587 7.467823 0.3189437E+03
17 -0.331611 5.012815 10.313123 0.3190768E+03
18 1.131832 2.588366 9.469621 0.3188568E+03
19 2.864555 1.336553 11.312656 0.3188244E+03
20 2.058533 -0.175225 8.946963 0.3190940E+03
21 0.664027 7.851744 8.662312 0.3190997E+03
22 4.473459 6.003394 8.468212 0.3187881E+03
23 5.577840 3.624491 7.737995 0.3188992E+03
24 3.468317 8.547807 9.165118 0.3188720E+03
25 4.344530 4.738588 12.378984 0.3189071E+03
26 1.792114 3.853216 11.945644 0.3189249E+03
27 3.075550 2.426917 14.184036 0.3190454E+03
28 4.630439 6.839142 6.086247 0.3882647E+07
29 3.688264 4.096015 7.675548 0.3882647E+07
30 5.463412 8.238944 9.085890 0.3882647E+07
31 2.301231 7.116532 8.551011 0.3882647E+07
32 4.542693 5.438372 10.643702 0.3882646E+07
33 1.365775 4.395695 10.195406 0.3882647E+07
34 2.756011 1.424631 9.371582 0.3882647E+07
35 6.776080 5.212557 8.194518 0.3882647E+07
36 3.622689 2.771683 12.487175 0.3882647E+07
37 5.196661 1.873542 8.867829 0.4613830E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
38 2.535201 4.383523 9.205762 0.2654342E-01 0.8686094E-01 0.8236463E-02 0.1873772E+01 -0.1972646E+01 0.2125839E-01 -0.2080154E-01 0.4568468E-03
43 2.086277 5.482760 9.394377 0.3373643E-01 0.1154579E+00 0.1795659E-01 0.2102268E+01 -0.3275735E+01 0.2935646E-01 -0.2984844E-01 -0.4919836E-03
46 2.839827 4.828326 10.137238 0.2759331E-01 0.8987322E-01 0.9295911E-02 0.1931921E+01 -0.2145180E+01 0.2221337E-01 -0.2195843E-01 0.2549371E-03
49 5.697933 6.629856 8.657126 0.2258923E-01 0.7157616E-01 0.6798599E-02 0.1737857E+01 -0.3469383E+01 0.1711224E-01 -0.1633044E-01 0.7818009E-03
50 3.117434 5.800103 8.342001 0.2513161E-01 0.8188411E-01 0.7713656E-02 0.1814599E+01 -0.2167808E+01 0.1983847E-01 -0.1920591E-01 0.6325587E-03
53 3.762395 6.682503 7.481824 0.2246144E-01 0.7092101E-01 0.6386979E-02 0.1737404E+01 -0.2883841E+01 0.1695427E-01 -0.1617829E-01 0.7759826E-03
54 3.757964 3.649297 11.243567 0.1650144E-01 0.5388721E-01 0.2986709E-02 0.1367720E+01 -0.1909450E+01 0.1205215E-01 -0.1063249E-01 0.1419657E-02
58 4.072424 4.883805 9.135873 0.2761843E-01 0.8587151E-01 0.1038165E-01 0.2025018E+01 -0.3784852E+01 0.2155739E-01 -0.2164691E-01 -0.8951522E-04
60 4.256893 5.753642 7.104338 0.2388771E-01 0.7503226E-01 0.5656624E-02 0.1819656E+01 -0.1779368E+01 0.1819425E-01 -0.1763043E-01 0.5638175E-03
61 4.455954 2.506147 8.321120 0.1048560E-01 0.3802837E-01 0.1022613E-02 0.9102507E+00 -0.1312927E+01 0.7780368E-02 -0.6053644E-02 0.1726725E-02
62 5.987550 6.973559 7.579816 0.1208526E-01 0.4523717E-01 0.1150076E-02 0.9694922E+00 -0.1108763E+01 0.9366907E-02 -0.7424521E-02 0.1942386E-02
65 5.541536 5.411975 9.081907 0.2666474E-01 0.8694079E-01 0.8380873E-02 0.1886334E+01 -0.2028493E+01 0.2132344E-01 -0.2091168E-01 0.4117586E-03
66 2.505701 2.980979 9.624502 0.2369415E-01 0.7714348E-01 0.7276466E-02 0.1746020E+01 -0.2549953E+01 0.1846950E-01 -0.1765313E-01 0.8163698E-03
67 4.891408 7.171788 7.803817 0.2090645E-01 0.6456522E-01 0.5535754E-02 0.1693356E+01 -0.3521637E+01 0.1531636E-01 -0.1449143E-01 0.8249393E-03
72 3.367082 2.804302 10.882477 0.1489847E-01 0.4637134E-01 0.2303574E-02 0.1340499E+01 -0.2023260E+01 0.1031859E-01 -0.9044337E-02 0.1274248E-02
75 3.208631 2.779224 8.874637 0.2375065E-01 0.7572700E-01 0.5403209E-02 0.1785754E+01 -0.1654765E+01 0.1825574E-01 -0.1757973E-01 0.6760084E-03
77 2.160178 2.705930 10.827929 0.1138832E-01 0.4173842E-01 0.1101636E-02 0.9517212E+00 -0.1215284E+01 0.8611542E-02 -0.6788480E-02 0.1823062E-02
81 5.275421 4.952964 8.121727 0.2692061E-01 0.8814217E-01 0.8435895E-02 0.1890475E+01 -0.1965791E+01 0.2163330E-01 -0.2123106E-01 0.4022387E-03
82 3.391347 6.219155 9.293999 0.2429188E-01 0.7975498E-01 0.7749436E-02 0.1760451E+01 -0.2475828E+01 0.1914269E-01 -0.1834664E-01 0.7960525E-03
87 4.915467 6.853159 9.477602 0.2394654E-01 0.7698520E-01 0.6173927E-02 0.1780781E+01 -0.1865526E+01 0.1854311E-01 -0.1783992E-01 0.7031916E-03
88 5.334911 6.026078 7.377534 0.2258989E-01 0.7150008E-01 0.6761052E-02 0.1739790E+01 -0.3450935E+01 0.1709981E-01 -0.1632460E-01 0.7752113E-03
104 4.127720 7.308759 8.806812 0.2240739E-01 0.7077524E-01 0.6377602E-02 0.1734006E+01 -0.2881135E+01 0.1690940E-01 -0.1612499E-01 0.7844080E-03
105 3.948111 7.807971 7.762665 0.1219641E-01 0.4498002E-01 0.1152239E-02 0.9900264E+00 -0.1123880E+01 0.9352146E-02 -0.7459286E-02 0.1892860E-02
112 3.177248 3.496302 11.165628 0.1581670E-01 0.5028477E-01 0.2304201E-02 0.1365746E+01 -0.1628898E+01 0.1124230E-01 -0.9913415E-02 0.1328889E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
39 0.455059 4.726626 10.258570 0.2012419E+00 0.7802347E+00 0.2217959E+01 0.6103587E+01 0.7675137E-02 0.3284654E+00 -0.4618721E+00 -0.1334067E+00
41 1.422084 7.511711 8.610628 0.2077386E+00 0.7918783E+00 0.2344858E+01 0.6340886E+01 0.4496876E-02 0.3411968E+00 -0.4844240E+00 -0.1432272E+00
42 2.103317 6.047157 8.354675 0.9543314E-01 0.3785336E+00 0.4492845E+00 0.3628057E+01 0.2728027E-01 0.1203115E+00 -0.1459896E+00 -0.2567809E-01
44 2.431167 6.606152 9.525344 0.9399084E-01 0.3730065E+00 0.4358611E+00 0.3589545E+01 0.2730305E-01 0.1179562E+00 -0.1426608E+00 -0.2470460E-01
45 2.760427 4.617557 7.943934 0.1002957E+00 0.3994362E+00 0.5025828E+00 0.3735107E+01 0.1973220E-01 0.1287367E+00 -0.1576144E+00 -0.2887768E-01
47 4.694161 3.855892 7.714587 0.1416096E+00 0.5599416E+00 0.1072160E+01 0.4734689E+01 0.2613892E-01 0.2037881E+00 -0.2675909E+00 -0.6380275E-01
51 3.653407 3.926956 8.782334 0.8930745E-01 0.3589469E+00 0.3897052E+00 0.3425541E+01 0.9516300E-02 0.1110573E+00 -0.1323778E+00 -0.2132056E-01
52 4.056789 4.559219 10.191245 0.9780717E-01 0.3991964E+00 0.4865577E+00 0.3584080E+01 0.1326931E-01 0.1261474E+00 -0.1524957E+00 -0.2634829E-01
55 3.998202 3.804748 12.420883 0.9399709E-01 0.3899531E+00 0.4589212E+00 0.3433930E+01 0.4876824E-01 0.1207868E+00 -0.1440854E+00 -0.2329857E-01
56 3.743823 4.556071 6.769841 0.1545497E+00 0.6243554E+00 0.1316793E+01 0.4912412E+01 0.2241559E-01 0.2318547E+00 -0.3076206E+00 -0.7576585E-01
57 4.097054 5.090735 8.088527 0.7507250E-01 0.3067510E+00 0.2651474E+00 0.3001203E+01 0.6735647E-02 0.8948441E-01 -0.1022811E+00 -0.1279666E-01
59 4.549203 6.405021 7.310783 0.3593060E-01 0.1422640E+00 0.4448349E-01 0.1895072E+01 0.4296428E-02 0.3494403E-01 -0.3432204E-01 0.6219807E-03
63 6.298708 7.615641 8.942663 0.1275093E+00 0.5151950E+00 0.8720349E+00 0.4320605E+01 0.1960421E-02 0.1786139E+00 -0.2284291E+00 -0.4981518E-01
64 6.911978 6.203276 8.525788 0.1265149E+00 0.5083791E+00 0.8553408E+00 0.4321768E+01 0.2061206E-02 0.1762756E+00 -0.2254563E+00 -0.4918077E-01
68 3.423838 6.543675 8.505730 0.4385305E-01 0.1769934E+00 0.7476201E-01 0.2123192E+01 0.5652882E-02 0.4515684E-01 -0.4606535E-01 -0.9085050E-03
69 2.532853 4.073381 9.980965 0.5159748E-01 0.2073253E+00 0.1096775E+00 0.2376886E+01 0.1738836E-01 0.5508708E-01 -0.5834282E-01 -0.3255747E-02
70 1.984638 5.312566 10.305101 0.9176418E-01 0.3620643E+00 0.4105227E+00 0.3553171E+01 0.2339883E-01 0.1139472E+00 -0.1373784E+00 -0.2343115E-01
71 3.198421 2.632754 9.579488 0.3545759E-01 0.1396982E+00 0.4435366E-01 0.1887720E+01 0.1339298E-01 0.3427100E-01 -0.3361744E-01 0.6535528E-03
73 3.222486 2.020629 11.856968 0.1204689E+00 0.4868484E+00 0.7784376E+00 0.4159212E+01 0.1602173E-01 0.1655125E+00 -0.2093128E+00 -0.4380038E-01
74 3.298542 3.178909 7.573496 0.1682133E+00 0.6772183E+00 0.1573922E+01 0.5215767E+01 0.4002709E-01 0.2600453E+00 -0.3507860E+00 -0.9074069E-01
76 3.329624 2.585629 13.398622 0.1990999E+00 0.7305231E+00 0.2084589E+01 0.6403699E+01 0.1849605E-01 0.3166726E+00 -0.4507145E+00 -0.1340418E+00
78 2.666386 3.341205 12.190332 0.7598020E-01 0.3184696E+00 0.2871253E+00 0.2949256E+01 0.2670250E-01 0.9221362E-01 -0.1048098E+00 -0.1259622E-01
79 4.407345 8.389900 9.124158 0.1169510E+00 0.4730045E+00 0.7248112E+00 0.4074627E+01 0.2117882E-01 0.1591389E+00 -0.2000268E+00 -0.4088782E-01
80 5.377225 8.307798 8.038107 0.1261462E+00 0.5077861E+00 0.8517077E+00 0.4305823E+01 0.2792442E-02 0.1757326E+00 -0.2245186E+00 -0.4878604E-01
83 5.459663 5.092048 10.353664 0.1515335E+00 0.5991906E+00 0.1244926E+01 0.4953317E+01 0.2673805E-01 0.2235310E+00 -0.2972643E+00 -0.7373333E-01
84 4.432282 5.056746 11.565238 0.1653435E+00 0.6729276E+00 0.1531152E+01 0.5100627E+01 0.4636377E-01 0.2551693E+00 -0.3421067E+00 -0.8693740E-01
85 5.588454 5.621021 8.334447 0.4333816E-01 0.1743523E+00 0.7131854E-01 0.2113341E+01 0.8255316E-02 0.4441146E-01 -0.4523485E-01 -0.8233879E-03
86 4.505098 5.731545 9.512939 0.6834323E-01 0.2784388E+00 0.2133007E+00 0.2827327E+01 0.1051282E-01 0.7920802E-01 -0.8880634E-01 -0.9598327E-02
89 4.866683 6.402298 10.749480 0.1504950E+00 0.6059365E+00 0.1242626E+01 0.4842348E+01 0.2124590E-01 0.2232459E+00 -0.2950076E+00 -0.7176176E-01
90 6.547647 5.588829 7.236979 0.1261073E+00 0.5078829E+00 0.8508159E+00 0.4302786E+01 0.1167476E-02 0.1757018E+00 -0.2244328E+00 -0.4873106E-01
91 5.545468 6.347527 6.252755 0.1275741E+00 0.5144482E+00 0.8711881E+00 0.4330544E+01 0.2004245E-02 0.1785681E+00 -0.2285241E+00 -0.4995601E-01
92 1.653316 4.752054 9.142924 0.7594579E-01 0.3028807E+00 0.2693217E+00 0.3098711E+01 0.2030876E-01 0.8958593E-01 -0.1034517E+00 -0.1386576E-01
94 3.794323 1.247524 9.220938 0.1199864E+00 0.4687484E+00 0.7557490E+00 0.4291015E+01 0.8572671E-01 0.1619333E+00 -0.2066796E+00 -0.4474624E-01
95 1.904913 2.051243 9.425767 0.1230741E+00 0.4948295E+00 0.8051450E+00 0.4240675E+01 0.7671417E-02 0.1699054E+00 -0.2161034E+00 -0.4619802E-01
96 2.866181 1.933732 8.378887 0.8637735E-01 0.3524093E+00 0.3713383E+00 0.3300393E+01 0.5219831E-01 0.1071969E+00 -0.1262915E+00 -0.1909460E-01
97 5.275470 2.508462 8.439099 0.1819221E-01 0.6171996E-01 0.1099553E-01 0.1404957E+01 0.9829852E-01 0.1389974E-01 -0.1236949E-01 0.1530250E-02
98 3.651113 7.113501 6.410725 0.1169315E+00 0.4724667E+00 0.7232314E+00 0.4078130E+01 0.2081331E-01 0.1590270E+00 -0.1999373E+00 -0.4091030E-01
99 6.136257 4.380416 7.954965 0.1111737E+00 0.4481354E+00 0.6456205E+00 0.3952517E+01 0.1652928E-01 0.1484919E+00 -0.1849499E+00 -0.3645801E-01
100 6.500378 4.991394 9.210188 0.1117656E+00 0.4531941E+00 0.6575549E+00 0.3943143E+01 0.1813504E-01 0.1499911E+00 -0.1866836E+00 -0.3669254E-01
101 7.672463 4.855938 8.109973 0.2044708E+00 0.7783663E+00 0.2263065E+01 0.6282724E+01 0.2881330E-03 0.3334886E+00 -0.4723856E+00 -0.1388970E+00
102 1.603058 4.105167 11.127459 0.1670102E+00 0.6565323E+00 0.1529188E+01 0.5316127E+01 0.3080401E-01 0.2548474E+00 -0.3455618E+00 -0.9071435E-01
103 2.561674 7.243616 7.557976 0.1403745E+00 0.5647565E+00 0.1073981E+01 0.4626284E+01 0.1876149E-01 0.2029896E+00 -0.2647900E+00 -0.6180044E-01
107 4.988932 7.655052 6.638136 0.1300127E+00 0.5222678E+00 0.9078266E+00 0.4402468E+01 0.2210528E-02 0.1828475E+00 -0.2351279E+00 -0.5228050E-01
108 4.188771 5.840536 6.032261 0.1008293E+00 0.4119582E+00 0.5245464E+00 0.3653740E+01 0.3405643E-01 0.1313759E+00 -0.1597622E+00 -0.2838632E-01
109 4.669672 7.128047 5.164491 0.2069312E+00 0.7769331E+00 0.2297558E+01 0.6421052E+01 0.1596453E-02 0.3373525E+00 -0.4804717E+00 -0.1431192E+00
110 5.086394 1.684205 8.920568 0.3305520E+00 -0.1644546E+01 0.5933916E+01 -0.6621659E+01 0.1607688E-02 0.1796433E+00 -0.7704232E+00 -0.5907799E+00
111 5.299912 7.708210 10.017468 0.1057943E+00 0.4318029E+00 0.5842831E+00 0.3776572E+01 0.2491410E-01 0.1399144E+00 -0.1718781E+00 -0.3196371E-01
113 2.930648 7.869155 8.877305 0.1408407E+00 0.5664441E+00 0.1081576E+01 0.4638061E+01 0.1874057E-01 0.2038741E+00 -0.2661372E+00 -0.6226310E-01
114 4.540455 2.430333 12.478971 0.1935242E+00 0.7585611E+00 0.2066923E+01 0.5881861E+01 0.1205216E-01 0.3123331E+00 -0.4350260E+00 -0.1226929E+00
115 4.954553 7.086844 8.768341 0.3624704E-01 0.1448468E+00 0.4619928E-01 0.1888680E+01 0.7024391E-02 0.3553986E-01 -0.3486801E-01 0.6718458E-03
116 2.381345 0.564983 9.143805 0.2089917E+00 0.7848856E+00 0.2351672E+01 0.6461823E+01 0.1490188E-02 0.3421389E+00 -0.4880565E+00 -0.1459175E+00
117 2.819983 1.389921 10.403476 0.1394548E+00 0.5685220E+00 0.1072664E+01 0.4545572E+01 0.2336295E-01 0.2024311E+00 -0.2627316E+00 -0.6030057E-01
118 3.606150 3.324217 11.132591 0.1723205E-01 0.5987520E-01 0.5933751E-02 0.1323105E+01 0.3875852E+00 0.1328008E-01 -0.1159136E-01 0.1688717E-02
119 5.836779 9.087966 9.359165 0.2066716E+00 0.7766503E+00 0.2293169E+01 0.6409965E+01 0.1755986E-02 0.3368709E+00 -0.4795793E+00 -0.1427084E+00
120 1.253644 3.436306 9.808005 0.1352566E+00 0.5432311E+00 0.9910452E+00 0.4520912E+01 0.1937021E-01 0.1928677E+00 -0.2499276E+00 -0.5705992E-01
121 3.495446 5.806914 10.516379 0.8983767E-01 0.3579216E+00 0.3925558E+00 0.3469414E+01 0.2182977E-01 0.1113943E+00 -0.1333083E+00 -0.2191395E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
40 5.842563 6.889469 7.661091 0.1202564E-01 0.4255184E-01 0.7842596E-03 0.1022214E+01 -0.8355373E+00 0.8904352E-02 -0.7170745E-02 0.1733607E-02
48 3.173002 5.271054 9.199759 0.1387832E-01 0.5497769E-01 0.1037785E-02 0.1004589E+01 -0.2659302E+00 0.1146420E-01 -0.9183972E-02 0.2280225E-02
93 2.450040 2.852316 10.717404 0.1106967E-01 0.3793292E-01 0.6051688E-03 0.9988220E+00 -0.6212256E+00 0.7900829E-02 -0.6318429E-02 0.1582400E-02
106 4.011263 7.634533 7.827317 0.1212699E-01 0.4235101E-01 0.7762577E-03 0.1041528E+01 -0.8078666E+00 0.8896408E-02 -0.7205064E-02 0.1691344E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 111 1 14 2.057726 2.057931 24
2 89 1 18 1.921825 1.922007 23
3 108 2 3 2.076921 2.077158 25
4 56 2 8 1.911224 1.911401 24
5 91 3 5 1.986183 1.986438 25
6 107 3 6 1.977880 1.978119 25
7 109 3 7 1.800229 1.800232 22
8 98 3 10 2.020564 2.020821 24
9 59 3 30 2.529205 2.529234 29
10 101 4 28 1.804484 1.804486 23
11 90 5 28 1.990556 1.990785 23
12 80 6 14 1.989756 1.989994 23
13 51 8 11 2.138059 2.138186 25
14 45 8 12 2.089640 2.089866 25
15 74 8 23 1.877700 1.877813 24
16 57 8 30 2.209738 2.209834 27
17 47 8 31 1.948520 1.948773 25
18 83 9 18 1.920243 1.920458 23
19 100 9 28 2.037546 2.037752 25
20 103 10 15 1.947459 1.947678 23
21 52 11 18 2.096226 2.096355 25
22 69 11 21 2.376274 2.376382 27
23 71 11 22 2.526984 2.527085 29
24 118 11 33 2.876971 2.879518 31
25 42 12 15 2.109300 2.109438 25
26 92 12 21 2.203639 2.203876 25
27 114 13 33 1.825586 1.825635 25
28 63 14 16 1.986170 1.986418 23
29 119 14 17 1.800662 1.800666 26
30 115 14 30 2.521749 2.521762 29
31 79 14 32 2.020415 2.020670 25
32 44 15 19 2.115446 2.115588 25
33 41 15 29 1.798155 1.798157 21
34 68 15 30 2.442233 2.442248 27
35 113 15 32 1.946218 1.946466 25
36 64 16 28 1.989525 1.989748 23
37 121 18 19 2.134411 2.134656 25
38 86 18 30 2.248733 2.248783 27
39 84 18 34 1.881533 1.881680 23
40 70 19 21 2.125613 2.125788 28
41 94 20 22 2.017351 2.018171 24
42 110 20 37 0.984859 0.984905 16
43 39 21 24 1.809920 1.809925 22
44 120 21 25 1.961615 1.961858 24
45 102 21 35 1.881324 1.881461 23
46 96 22 23 2.138970 2.139312 27
47 95 22 25 2.000463 2.000797 24
48 117 22 26 1.946101 1.946360 23
49 116 22 27 1.796195 1.796203 22
50 73 26 33 2.003462 2.003695 24
51 85 28 30 2.449979 2.449994 27
52 99 28 31 2.041114 2.041301 25
53 97 31 37 2.118406 2.132646 27
54 55 33 34 2.097970 2.098170 25
55 78 33 35 2.194077 2.194457 25
56 76 33 36 1.815918 1.815974 23

Timing

Factor
Cpu 17505.11
System 983.51
Elapsed 19041.73


Report data Creative Commons License
This HTML file Creative Commons License