GENERAL INFO

Title: /PTaW P01Ta02W07O34-2H-iso-3600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116092
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O34PTa2W7
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 0.35
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.9950 eV
Kinetic Energy 354.1047 eV
Coulomb (Steric+OrbInt) Energy 29.0036 eV
XC Energy -376.3548 eV
Solvation -100.9613 eV
Total Bonding Energy -410.2028 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052999
Orthogonalized Fragments: 0.00040046470506
SCF: 0.00028606648901

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
-29.22624866 -4.11747258 2.10330646 29.58971256

Quadrupole moment

XX YY ZZ XY XZ YZ
81.94582641 31.20791695 -13.77507017 -42.68695955 14.44751203 -39.25886687

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.629617 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.967 40.976 201.751 291.694
Internal Energy (kcal.mol-1): 0.889 0.889 115.661 117.438
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.766 192.728
G (kJ.mol-1 // kcal.mol-1) -39448.6 // -9428.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.455769 -3.044768 -1.875081
W -0.642854 3.056514 1.709901
W -0.031164 -0.092342 -3.648103
W 2.435514 2.598218 0.030098
W 0.136556 -0.064508 3.655010
W 0.429636 -3.025585 1.849903
W 3.032020 -0.598196 -1.916711
O -0.044538 0.076094 -5.411591
O 3.871851 3.627970 0.021622
O -0.036917 0.174691 5.392129
O 0.557023 -0.699629 -1.288840
O -1.657998 -0.299570 -0.014815
O 0.199129 1.492826 0.000082
O 0.568772 -0.689592 1.278584
O -1.317143 -3.052617 1.554758
O 0.102048 1.723198 -3.080402
O -1.761124 -0.073071 3.138224
O 2.901942 1.272323 -1.303278
O -2.291465 2.194248 -1.868493
O 3.416190 -0.958881 -0.048174
O -2.218329 2.194949 1.791262
O 0.925832 -3.296794 0.003147
O 0.116460 1.745458 2.967882
O -1.283069 -3.200638 -1.603725
O 2.924033 1.312887 1.327536
O -1.767490 -0.204603 -3.229209
O 2.046368 -0.091924 -3.450036
O -0.847920 4.541547 -2.833348
O 1.408512 3.490479 -1.360969
O 0.123824 -1.971744 3.557629
O 2.484597 -2.375631 -2.093554
O -0.996536 3.900737 0.012687
O 2.380281 -2.432564 2.168805
O 0.700979 -4.639268 2.538193
O 2.030036 -0.050730 3.526290
O 0.245261 -2.045671 -3.534500
O 1.341181 3.490934 1.308731
O 0.878319 -4.640740 -2.521795
O 4.668575 -0.627970 -2.584507
O -0.887606 4.430220 2.798891
O 4.720789 -0.727259 2.551056
Ta 3.052542 -0.644011 1.856610
Ta -0.513794 3.119545 -1.776683
P -0.181242 -0.068199 -0.002424
H -1.980252 0.679523 2.507981
H -2.182799 1.235043 -2.100772

Total CPs

Type CP Number
3,-3 46
3,+1 34
3,-1 69
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.455769 -3.044768 -1.875081 0.4361415E+07
2 -0.642854 3.056514 1.709901 0.4361415E+07
3 -0.031164 -0.092342 -3.648103 0.4361415E+07
4 2.435514 2.598218 0.030098 0.4361415E+07
5 0.136556 -0.064508 3.655010 0.4361415E+07
6 0.429636 -3.025585 1.849903 0.4361414E+07
7 3.032020 -0.598196 -1.916711 0.4361415E+07
8 -0.044538 0.076094 -5.411591 0.3191625E+03
9 3.871851 3.627970 0.021622 0.3191730E+03
10 -0.036917 0.174691 5.392129 0.3191946E+03
11 0.557023 -0.699629 -1.288840 0.3188071E+03
12 -1.657998 -0.299570 -0.014815 0.3189285E+03
13 0.199129 1.492826 0.000082 0.3187843E+03
14 0.568772 -0.689592 1.278584 0.3187759E+03
15 -1.317143 -3.052617 1.554758 0.3192301E+03
16 0.102048 1.723198 -3.080402 0.3188286E+03
17 -1.761124 -0.073071 3.138224 0.3186992E+03
18 2.901942 1.272323 -1.303278 0.3188548E+03
19 -2.291465 2.194248 -1.868493 0.3186341E+03
20 3.416190 -0.958881 -0.048174 0.3188331E+03
21 -2.218329 2.194949 1.791262 0.3191508E+03
22 0.925832 -3.296794 0.003147 0.3188099E+03
23 0.116460 1.745458 2.967882 0.3188410E+03
24 -1.283069 -3.200638 -1.603725 0.3192252E+03
25 2.924033 1.312887 1.327536 0.3188673E+03
26 -1.767490 -0.204603 -3.229209 0.3191696E+03
27 2.046368 -0.091924 -3.450036 0.3189365E+03
28 -0.847920 4.541547 -2.833348 0.3190763E+03
29 1.408512 3.490479 -1.360969 0.3188853E+03
30 0.123824 -1.971744 3.557629 0.3189062E+03
31 2.484597 -2.375631 -2.093554 0.3189664E+03
32 -0.996536 3.900737 0.012687 0.3188695E+03
33 2.380281 -2.432564 2.168805 0.3188921E+03
34 0.700979 -4.639268 2.538193 0.3191564E+03
35 2.030036 -0.050730 3.526290 0.3189085E+03
36 0.245261 -2.045671 -3.534500 0.3188765E+03
37 1.341181 3.490934 1.308731 0.3189298E+03
38 0.878319 -4.640740 -2.521795 0.3191631E+03
39 4.668575 -0.627970 -2.584507 0.3191710E+03
40 -0.887606 4.430220 2.798891 0.3191709E+03
41 4.720789 -0.727259 2.551056 0.3190618E+03
42 3.052542 -0.644011 1.856610 0.3882647E+07
43 -0.513794 3.119545 -1.776683 0.3882647E+07
44 -0.181242 -0.068199 -0.002424 0.2439636E+04
45 -1.980252 0.679523 2.507981 0.4345449E+00
46 -2.182799 1.235043 -2.100772 0.4485912E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.341432 1.176090 -0.916071 0.6431564E-02 0.2479018E-01 0.5339989E-03 0.6182932E+00 -0.1547921E+01 0.4770347E-02 -0.3343148E-02 0.1427198E-02
50 -1.282224 1.201047 -2.657603 0.1231076E-01 0.5498248E-01 0.2256313E-02 0.8226154E+00 -0.1375405E+01 0.1104831E-01 -0.8350992E-02 0.2697314E-02
55 0.573364 -1.751365 -0.004304 0.8988990E-02 0.3841245E-01 0.1117345E-02 0.6971495E+00 -0.1388590E+01 0.7517877E-02 -0.5432640E-02 0.2085237E-02
56 0.654027 2.479714 0.712401 0.2416273E-01 0.9467412E-01 0.1237304E-01 0.1469914E+01 -0.4554610E+01 0.2157747E-01 -0.1948641E-01 0.2091061E-02
58 -1.405635 1.125102 0.867204 0.6945366E-02 0.2709912E-01 0.7278082E-03 0.6429097E+00 -0.1827445E+01 0.5242448E-02 -0.3710117E-02 0.1532331E-02
59 -1.220267 1.310514 2.581804 0.1504571E-01 0.7019768E-01 0.3880515E-02 0.9001435E+00 -0.1432473E+01 0.1433245E-01 -0.1111547E-01 0.3216974E-02
60 0.123464 0.936028 -1.618085 0.7398828E-02 0.2951338E-01 0.6590719E-03 0.6559425E+00 -0.1387566E+01 0.5725525E-02 -0.4072705E-02 0.1652820E-02
61 1.433824 0.681149 -0.848932 0.7289637E-02 0.3002354E-01 0.6741738E-03 0.6290151E+00 -0.1378031E+01 0.5790809E-02 -0.4075733E-02 0.1715076E-02
63 0.331301 -1.214282 -2.458402 0.2497006E-01 0.9621043E-01 0.1264584E-01 0.1527884E+01 -0.4071013E+01 0.2216000E-01 -0.2026740E-01 0.1892604E-02
64 -1.090341 -1.626146 0.823630 0.6329022E-02 0.2486364E-01 0.7400049E-03 0.6001726E+00 -0.3042132E+01 0.4765709E-02 -0.3315509E-02 0.1450200E-02
65 0.332309 -1.321049 2.387802 0.2478662E-01 0.9714484E-01 0.1323392E-01 0.1494705E+01 -0.5024577E+01 0.2224093E-01 -0.2019565E-01 0.2045282E-02
67 1.181363 -0.376491 -2.407772 0.2216878E-01 0.8545377E-01 0.1002882E-01 0.1410755E+01 -0.4384116E+01 0.1926539E-01 -0.1716734E-01 0.2098051E-02
70 1.498848 -1.457020 -2.901936 0.1228223E-01 0.5745369E-01 0.2079272E-02 0.7841951E+00 -0.1215608E+01 0.1145290E-01 -0.8542382E-02 0.2910520E-02
73 -1.245608 -0.197545 -1.665234 0.6220585E-02 0.2389512E-01 0.5943033E-03 0.6067681E+00 -0.2015157E+01 0.4586636E-02 -0.3199492E-02 0.1387143E-02
74 -1.142478 -0.143006 1.627023 0.6702604E-02 0.2708931E-01 0.6845139E-03 0.6061143E+00 -0.1675217E+01 0.5199018E-02 -0.3625710E-02 0.1573308E-02
77 0.150706 0.909337 1.585326 0.8166962E-02 0.3410080E-01 0.8746567E-03 0.6692928E+00 -0.1381160E+01 0.6634443E-02 -0.4743685E-02 0.1890758E-02
80 -0.985270 -3.134968 -0.021207 0.6051808E-02 0.2567405E-01 0.7698300E-03 0.5394203E+00 -0.2861792E+01 0.4856055E-02 -0.3293597E-02 0.1562458E-02
82 2.127223 -2.096920 -0.008482 0.4367454E-02 0.1740033E-01 0.3532210E-03 0.4621357E+00 -0.3609201E+01 0.3235110E-02 -0.2120137E-02 0.1114973E-02
86 0.626439 2.489376 -0.766511 0.2244444E-01 0.8286056E-01 0.9275289E-02 0.1485183E+01 -0.3760155E+01 0.1893772E-01 -0.1716030E-01 0.1777419E-02
87 0.514819 3.436923 -0.034346 0.1174555E-01 0.5196431E-01 0.1627011E-02 0.8048161E+00 -0.1173077E+01 0.1040329E-01 -0.7815503E-02 0.2587788E-02
90 1.475205 1.587132 2.064901 0.5339019E-02 0.2169348E-01 0.6030716E-03 0.5180675E+00 -0.1604743E+02 0.4083859E-02 -0.2744347E-02 0.1339511E-02
91 1.474071 1.514865 -2.136668 0.4812091E-02 0.1936268E-01 0.4625724E-03 0.4881322E+00 -0.6196335E+01 0.3620928E-02 -0.2401186E-02 0.1219742E-02
96 1.735494 -0.705630 -0.009746 0.6526552E-02 0.2566606E-01 0.4921931E-03 0.6119655E+00 -0.1377140E+01 0.4932124E-02 -0.3447733E-02 0.1484391E-02
98 1.624922 -1.356842 1.685439 0.2341066E-01 0.8717610E-01 0.1017622E-01 0.1514392E+01 -0.3630453E+01 0.2003014E-01 -0.1826624E-01 0.1763891E-02
104 3.050847 0.522778 0.016393 0.1198223E-01 0.5787644E-01 0.2233346E-02 0.7470347E+00 -0.1252130E+01 0.1144756E-01 -0.8426012E-02 0.3021549E-02
113 -1.766420 0.248965 -1.586791 0.6064072E-02 0.2115728E-01 0.4539538E-03 0.6567910E+00 -0.1873458E+01 0.4105210E-02 -0.2921100E-02 0.1184111E-02
123 1.524157 1.364413 2.201595 0.5325390E-02 0.2165148E-01 0.5681318E-03 0.5168660E+00 -0.4375624E+01 0.4074868E-02 -0.2736866E-02 0.1338002E-02
124 1.439419 -1.590394 -1.679800 0.2298660E-01 0.8941033E-01 0.1101487E-01 0.1432243E+01 -0.4487013E+01 0.2023744E-01 -0.1812230E-01 0.2115140E-02
126 1.444222 -1.414754 2.908666 0.1202454E-01 0.5285921E-01 0.1727809E-02 0.8227606E+00 -0.1198996E+01 0.1062197E-01 -0.8029140E-02 0.2592831E-02
130 1.453424 0.693163 0.859201 0.7145297E-02 0.2896734E-01 0.6258238E-03 0.6305773E+00 -0.1375185E+01 0.5588979E-02 -0.3936124E-02 0.1652855E-02
131 -1.799933 0.569831 1.370815 0.6538666E-02 0.2418953E-01 0.6025638E-03 0.6513298E+00 -0.1926336E+01 0.4688062E-02 -0.3328741E-02 0.1359321E-02
142 1.498586 -0.424270 2.236572 0.2055565E-01 0.7377835E-01 0.6557208E-02 0.1440687E+01 -0.2471103E+01 0.1672520E-01 -0.1500582E-01 0.1719384E-02
143 -1.205484 -2.156138 -0.075841 0.3136335E-02 0.1146872E-01 0.7351192E-04 0.4037716E+00 -0.1105654E+01 0.2104400E-02 -0.1341622E-02 0.7627787E-03
145 -0.392712 2.661247 -0.243993 0.2288327E-01 0.8412375E-01 0.9090630E-02 0.1510861E+01 -0.2943245E+01 0.1931643E-01 -0.1760192E-01 0.1714508E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.486755 2.587344 1.752568 0.2084458E+00 0.8122197E+00 0.2406071E+01 0.6217200E+01 0.1852496E-01 0.3457755E+00 -0.4884960E+00 -0.1427205E+00
49 -1.442059 2.611830 -1.827344 0.1230775E+00 0.4866484E+00 0.8084327E+00 0.4312169E+01 0.1066657E+00 0.1685460E+00 -0.2154299E+00 -0.4688389E-01
51 -0.822244 3.491811 0.799401 0.1485574E+00 0.5776675E+00 0.1163797E+01 0.4970792E+01 0.2416969E-01 0.2159223E+00 -0.2874277E+00 -0.7150540E-01
52 -2.047625 1.191719 2.285152 0.4628302E-01 0.1277297E+00 0.8896086E-01 0.3218776E+01 0.7849108E-02 0.3841885E-01 -0.4490526E-01 -0.6486412E-02
53 -0.765365 3.520471 -0.824262 0.1179659E+00 0.4896761E+00 0.7686977E+00 0.3992992E+01 0.1964984E-01 0.1630824E+00 -0.2037457E+00 -0.4066336E-01
62 0.119960 -1.124977 -3.569097 0.1311137E+00 0.5184193E+00 0.8999575E+00 0.4497922E+01 0.3416962E-01 0.1835619E+00 -0.2375191E+00 -0.5395712E-01
66 0.130544 -1.079061 3.583429 0.1550277E+00 0.6154474E+00 0.1297870E+01 0.5009233E+01 0.6054399E-01 0.2310295E+00 -0.3081972E+00 -0.7716769E-01
69 0.488311 -1.825018 1.533052 0.4649891E-01 0.1744735E+00 0.7966116E-01 0.2374771E+01 0.2614107E-01 0.4634284E-01 -0.4906733E-01 -0.2724482E-02
71 0.254610 -0.389258 -2.427430 0.3723854E-01 0.1358194E+00 0.4505254E-01 0.2106877E+01 0.1578502E-01 0.3455968E-01 -0.3516451E-01 -0.6048307E-03
72 0.119169 -0.322254 -0.518132 0.1807447E+00 0.4999325E+00 0.1414683E+01 0.7964243E+01 0.2671158E-02 0.2492214E+00 -0.3734597E+00 -0.1242383E+00
75 0.122710 -0.317848 0.512296 0.1815067E+00 0.5107464E+00 0.1449312E+01 0.7850473E+01 0.6570715E-02 0.2521911E+00 -0.3766956E+00 -0.1245045E+00
76 0.341483 -0.370144 2.424114 0.3811825E-01 0.1412801E+00 0.4804878E-01 0.2105816E+01 0.2317645E-01 0.3594292E-01 -0.3656583E-01 -0.6229059E-03
78 1.061665 -0.096358 -3.526778 0.9998051E-01 0.4016666E+00 0.4967762E+00 0.3694931E+01 0.5692922E-02 0.1287832E+00 -0.1571497E+00 -0.2836655E-01
79 0.695791 -3.166262 -0.874142 0.1356414E+00 0.5619221E+00 0.1016817E+01 0.4391276E+01 0.5677014E-02 0.1964685E+00 -0.2524564E+00 -0.5598796E-01
81 -1.166289 -3.132600 -0.022759 0.6086980E-02 0.2413962E-01 0.9006154E-03 0.5792764E+00 0.1482729E+01 0.4605916E-02 -0.3176927E-02 0.1428988E-02
83 0.684030 -3.157869 0.864321 0.1432317E+00 0.5869295E+00 0.1134733E+01 0.4603548E+01 0.9670219E-02 0.2104032E+00 -0.2740740E+00 -0.6367079E-01
84 1.517078 -2.677189 -1.983135 0.8615727E-01 0.3472932E+00 0.3564596E+00 0.3334802E+01 0.1708319E-01 0.1061386E+00 -0.1254540E+00 -0.1931532E-01
85 1.455060 -2.696113 2.012792 0.1066894E+00 0.4321008E+00 0.5730534E+00 0.3827336E+01 0.1039699E-01 0.1409249E+00 -0.1738247E+00 -0.3289973E-01
88 1.877723 3.059428 -0.707402 0.1423424E+00 0.5636018E+00 0.1071739E+01 0.4744584E+01 0.1506790E-01 0.2053526E+00 -0.2698048E+00 -0.6445218E-01
89 1.839247 3.061931 0.707963 0.1580191E+00 0.6161083E+00 0.1332109E+01 0.5165816E+01 0.3609455E-01 0.2352973E+00 -0.3165675E+00 -0.8127024E-01
92 1.294579 2.006442 0.013775 0.3771100E-01 0.1415112E+00 0.4761899E-01 0.2065075E+01 0.2050547E-01 0.3576149E-01 -0.3614520E-01 -0.3837029E-03
93 2.683061 -1.590785 2.018640 0.1449574E+00 0.5821140E+00 0.1154698E+01 0.4735209E+01 0.2719526E-01 0.2118703E+00 -0.2782121E+00 -0.6634181E-01
94 1.763725 -0.639808 -1.576529 0.3300356E-01 0.1217630E+00 0.3353593E-01 0.1921760E+01 0.3393418E-01 0.3004380E-01 -0.2964686E-01 0.3969476E-03
97 1.778764 -0.653899 1.534029 0.3236376E-01 0.1292828E+00 0.3842223E-01 0.1751879E+01 0.5450269E-01 0.3098412E-01 -0.2964755E-01 0.1336574E-02
99 2.502409 -0.329885 2.730359 0.1078674E+00 0.4522277E+00 0.6398168E+00 0.3724544E+01 0.2986742E-02 0.1455522E+00 -0.1780475E+00 -0.3249528E-01
100 2.491639 -0.327862 -2.724657 0.1627504E+00 0.6459490E+00 0.1440314E+01 0.5175491E+01 0.4210623E-01 0.2469541E+00 -0.3324210E+00 -0.8546688E-01
102 3.223959 -0.782434 -0.919566 0.1408105E+00 0.5838119E+00 0.1098407E+01 0.4498472E+01 0.1558059E-01 0.2067296E+00 -0.2675061E+00 -0.6077658E-01
103 3.236077 -0.803119 0.841932 0.1302303E+00 0.5607195E+00 0.9902916E+00 0.4112011E+01 0.1397397E-01 0.1895235E+00 -0.2388670E+00 -0.4934358E-01
105 3.914385 -0.614667 -2.277360 0.2251819E+00 0.8183851E+00 0.2692701E+01 0.7017968E+01 0.2475010E-03 0.3757059E+00 -0.5468154E+00 -0.1711096E+00
106 -1.602967 -0.144696 -1.634013 0.6436925E-02 0.2335924E-01 0.8418520E-03 0.6570804E+00 0.4222679E+00 0.4532744E-02 -0.3225678E-02 0.1307066E-02
107 -1.662864 -0.017897 1.539014 0.7505251E-02 0.2872117E-01 0.1332786E-02 0.6902712E+00 0.4003173E+00 0.5612921E-02 -0.4045548E-02 0.1567373E-02
108 -1.899256 0.811844 -1.079673 0.8000329E-02 0.2958582E-01 0.1541538E-02 0.7453770E+00 0.3573264E+00 0.5849828E-02 -0.4303201E-02 0.1546627E-02
109 -1.815787 0.945840 0.947189 0.7439331E-02 0.2775770E-01 0.1258581E-02 0.7038058E+00 0.2335114E+00 0.5440285E-02 -0.3941144E-02 0.1499140E-02
110 -0.964326 -0.152737 -3.417356 0.2126115E+00 0.8254993E+00 0.2500863E+01 0.6322289E+01 0.1287608E-01 0.3550434E+00 -0.5037120E+00 -0.1486686E+00
111 -0.785421 -0.163184 -0.007203 0.2300894E+00 0.1074186E+01 0.3742453E+01 0.5542359E+01 0.2244379E-02 0.4270947E+00 -0.5856428E+00 -0.1585481E+00
112 -0.862672 -0.053292 3.363441 0.1375080E+00 0.5241719E+00 0.9685491E+00 0.4815993E+01 0.1095002E+00 0.1925456E+00 -0.2540483E+00 -0.6150267E-01
115 -0.162019 2.257015 -0.876511 0.3573326E-01 0.1418095E+00 0.4838968E-01 0.1883774E+01 0.2082273E-01 0.3476564E-01 -0.3407889E-01 0.6867487E-03
116 0.038064 0.871137 -3.333671 0.1538031E+00 0.6257347E+00 0.1310188E+01 0.4862185E+01 0.1139519E-01 0.2310574E+00 -0.3056811E+00 -0.7462369E-01
117 -0.038317 -0.002092 -4.599194 0.2229440E+00 0.8177796E+00 0.2657126E+01 0.6907220E+01 0.1108668E-01 0.3716542E+00 -0.5388636E+00 -0.1672093E+00
119 0.043001 0.064204 4.592271 0.2284725E+00 0.8361532E+00 0.2794698E+01 0.7036942E+01 0.4303046E-02 0.3845239E+00 -0.5600096E+00 -0.1754856E+00
120 0.346697 -2.498108 -2.746017 0.1410883E+00 0.5478556E+00 0.1043083E+01 0.4809488E+01 0.3573672E-01 0.2010970E+00 -0.2652300E+00 -0.6413307E-01
121 0.494183 -1.840867 -1.548695 0.4542181E-01 0.1683793E+00 0.7438422E-01 0.2366456E+01 0.2018735E-01 0.4466582E-01 -0.4723681E-01 -0.2570986E-02
122 0.273669 -2.454346 2.740678 0.1149559E+00 0.4439776E+00 0.6609360E+00 0.4218304E+01 0.2228036E-01 0.1520309E+00 -0.1930675E+00 -0.4103654E-01
127 2.724771 -1.544243 -2.004264 0.1738300E+00 0.6702356E+00 0.1623763E+01 0.5566644E+01 0.3634926E-01 0.2671627E+00 -0.3667666E+00 -0.9960384E-01
128 2.673715 1.882117 -0.671349 0.1418060E+00 0.5886992E+00 0.1115670E+01 0.4513817E+01 0.1332924E-01 0.2088365E+00 -0.2704983E+00 -0.6166175E-01
129 2.687636 1.901982 0.715607 0.1603752E+00 0.6632055E+00 0.1451986E+01 0.4918813E+01 0.1477514E-01 0.2464586E+00 -0.3271158E+00 -0.8065719E-01
133 -2.020481 0.756018 -2.520987 0.3019150E-01 0.9737095E-01 0.3539635E-01 0.2071691E+01 0.1719931E-01 0.2463360E-01 -0.2492445E-01 -0.2908590E-03
134 0.404639 3.270161 1.488717 0.1042424E+00 0.4209718E+00 0.5472132E+00 0.3779497E+01 0.1831521E-01 0.1364562E+00 -0.1676694E+00 -0.3121325E-01
135 -1.297266 -1.663744 0.787202 0.6376164E-02 0.2434534E-01 0.9254373E-03 0.6205780E+00 0.1672851E+01 0.4687065E-02 -0.3287794E-02 0.1399271E-02
136 -0.512205 -3.035232 1.692533 0.2220456E+00 0.8826678E+00 0.2796657E+01 0.6356520E+01 0.1378061E-01 0.3808903E+00 -0.5411136E+00 -0.1602233E+00
137 -0.482218 -3.126071 -1.729040 0.2250788E+00 0.8779341E+00 0.2841093E+01 0.6536956E+01 0.8133928E-02 0.3854480E+00 -0.5514125E+00 -0.1659645E+00
138 3.209644 3.154013 0.025488 0.2254121E+00 0.8242819E+00 0.2711621E+01 0.6979635E+01 0.2107615E-02 0.3770964E+00 -0.5481224E+00 -0.1710259E+00
139 2.952789 0.389112 -1.578517 0.1294908E+00 0.5383592E+00 0.9148243E+00 0.4242346E+01 0.1159669E-01 0.1848893E+00 -0.2351888E+00 -0.5029948E-01
140 2.978625 0.388765 1.569165 0.1100427E+00 0.4774766E+00 0.6921356E+00 0.3646953E+01 0.2079145E-01 0.1521350E+00 -0.1849009E+00 -0.3276589E-01
141 3.947575 -0.689213 2.229780 0.2022582E+00 0.7588192E+00 0.2194776E+01 0.6328755E+01 0.3227934E-02 0.3265691E+00 -0.4634333E+00 -0.1368643E+00
144 -0.693122 3.883487 -2.343615 0.2055267E+00 0.7718823E+00 0.2274399E+01 0.6390122E+01 0.5350227E-02 0.3341647E+00 -0.4753587E+00 -0.1411941E+00
146 -0.774562 3.797773 2.296777 0.2238797E+00 0.8240798E+00 0.2689073E+01 0.6902427E+01 0.1184784E-01 0.3743529E+00 -0.5426859E+00 -0.1683330E+00
147 -0.243356 2.350677 2.367131 0.1307327E+00 0.5391549E+00 0.9327117E+00 0.4304012E+01 0.1033100E-01 0.1865479E+00 -0.2383070E+00 -0.5175914E-01
149 0.504222 3.305317 -1.548288 0.1214479E+00 0.5061146E+00 0.8183769E+00 0.4055220E+01 0.1992223E-01 0.1698694E+00 -0.2132101E+00 -0.4334071E-01
150 1.144884 -0.059099 3.569579 0.1600485E+00 0.6407829E+00 0.1394893E+01 0.5073662E+01 0.3605343E-01 0.2422603E+00 -0.3243249E+00 -0.8206457E-01
151 0.684569 -3.904751 -2.224404 0.2220494E+00 0.8212220E+00 0.2652834E+01 0.6832329E+01 0.1819311E-01 0.3706561E+00 -0.5360067E+00 -0.1653506E+00
152 0.576552 -3.894786 2.221770 0.2208330E+00 0.8184866E+00 0.2626228E+01 0.6792684E+01 0.2205287E-01 0.3680695E+00 -0.5315173E+00 -0.1634478E+00
153 1.484232 1.545552 2.089941 0.5339271E-02 0.2158432E-01 0.6167779E-03 0.5207286E+00 0.1774413E+02 0.4065702E-02 -0.2735324E-02 0.1330378E-02
154 -0.022933 0.559060 -0.001155 0.1824825E+00 0.5197995E+00 0.1483520E+01 0.7782979E+01 0.7047404E-02 0.2551994E+00 -0.3804490E+00 -0.1252496E+00
155 -0.219837 2.231457 0.842667 0.4101007E-01 0.1505735E+00 0.5720609E-01 0.2231938E+01 0.1605825E-01 0.3909853E-01 -0.4055368E-01 -0.1455153E-02
156 0.114625 0.892136 3.274420 0.1421711E+00 0.5862935E+00 0.1113377E+01 0.4551803E+01 0.1611650E-01 0.2089111E+00 -0.2712489E+00 -0.6233774E-01
157 -0.194881 2.370408 -2.460199 0.1168079E+00 0.5009339E+00 0.7793998E+00 0.3839604E+01 0.1813686E-01 0.1636301E+00 -0.2020268E+00 -0.3839666E-01
158 -2.206806 1.452118 -2.047436 0.3213738E+00 -0.1603279E+01 0.5655338E+01 -0.6480694E+01 0.1859049E-02 0.1657185E+00 -0.7322569E+00 -0.5665384E+00
159 -1.929890 0.510935 2.649559 0.3096908E+00 -0.1531703E+01 0.5267771E+01 -0.6377530E+01 0.5175070E-02 0.1517362E+00 -0.6863982E+00 -0.5346619E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.911107 0.729134 1.595987 0.4540222E-02 0.1825347E-01 0.1404385E-03 0.4699621E+00 -0.2796659E+00 0.3399680E-02 -0.2235993E-02 0.1163688E-02
57 -0.939494 0.733809 -1.643531 0.4191190E-02 0.1593774E-01 0.1039985E-03 0.4710665E+00 -0.3594943E+00 0.2969111E-02 -0.1953789E-02 0.1015322E-02
68 1.713638 -1.661471 -0.014802 0.3800768E-02 0.1566050E-01 0.1143961E-03 0.4073112E+00 -0.1305349E+00 0.2875863E-02 -0.1836600E-02 0.1039263E-02
95 1.304994 -1.281527 2.623772 0.1157827E-01 0.4935676E-01 0.9417439E-03 0.8273181E+00 -0.5476462E+00 0.9927533E-02 -0.7515875E-02 0.2411658E-02
101 1.830757 0.252125 0.007591 0.3992290E-02 0.1597011E-01 0.9167387E-04 0.4335196E+00 -0.7588709E-01 0.2950158E-02 -0.1907789E-02 0.1042369E-02
114 1.150989 1.105156 1.634376 0.4190934E-02 0.1735268E-01 0.1272366E-03 0.4326113E+00 -0.2885769E+00 0.3204904E-02 -0.2071637E-02 0.1133267E-02
118 1.124898 1.125398 -1.682707 0.3893839E-02 0.1603006E-01 0.1110506E-03 0.4142933E+00 -0.2358737E+00 0.2948392E-02 -0.1889268E-02 0.1059124E-02
125 1.310984 -1.301703 -2.589204 0.1157837E-01 0.5275401E-01 0.1046614E-02 0.7740515E+00 -0.4626652E+00 0.1049377E-01 -0.7799028E-02 0.2694738E-02
132 -0.963824 -2.131893 -0.069500 0.3114537E-02 0.1185692E-01 0.6355540E-04 0.3860383E+00 -0.8731380E+00 0.2166871E-02 -0.1369512E-02 0.7973588E-03
148 0.459008 3.125639 -0.036128 0.1140132E-01 0.4914401E-01 0.9362249E-03 0.8098432E+00 -0.6366300E+00 0.9848958E-02 -0.7411913E-02 0.2437045E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 13 2.419423 2.420676 27
2 79 1 24 1.952489 1.952916 25
3 137 1 26 1.766773 1.766809 24
4 84 1 33 2.147468 2.147966 29
5 120 1 39 1.948379 1.948900 24
6 151 1 41 1.773109 1.773130 24
7 117 2 5 1.771564 1.771587 22
8 155 3 15 2.465266 2.466380 27
9 48 3 23 1.797508 1.797626 22
10 147 3 25 1.969249 1.969624 25
11 51 3 34 1.928300 1.928769 24
12 134 3 40 2.070279 2.070725 26
13 146 3 43 1.769992 1.770007 23
14 97 4 16 2.550551 2.552026 29
15 103 4 22 1.964583 1.964849 23
16 140 4 27 2.031227 2.031424 25
17 93 4 35 1.936059 1.936356 25
18 99 4 38 2.045808 2.046057 24
19 141 4 44 1.808931 1.808938 23
20 71 5 13 2.506169 2.507249 29
21 116 5 18 1.906887 1.907122 23
22 110 5 28 1.789666 1.789762 27
23 78 5 29 2.086952 2.087401 27
24 62 5 39 1.976059 1.976590 25
25 138 6 8 1.767350 1.767352 23
26 92 6 15 2.494837 2.496035 29
27 128 6 20 1.937381 1.937786 23
28 129 6 27 1.890521 1.890831 23
29 88 6 31 1.945748 1.946210 24
30 89 6 40 1.905101 1.905560 25
31 119 7 9 1.762070 1.762079 21
32 76 7 16 2.494984 2.496120 29
33 112 7 19 1.966807 1.967716 27
34 156 7 25 1.936110 1.936685 25
35 66 7 32 1.909763 1.910326 25
36 150 7 38 1.897900 1.898321 25
37 69 10 16 2.408865 2.409954 27
38 136 10 17 1.771745 1.771855 24
39 83 10 24 1.931391 1.931781 26
40 122 10 32 2.029885 2.030341 25
41 85 10 35 2.063587 2.064033 24
42 152 10 37 1.775202 1.775223 24
43 94 11 13 2.555410 2.556524 29
44 139 11 20 1.972831 1.973271 25
45 102 11 22 1.941420 1.941748 23
46 100 11 29 1.891800 1.892212 23
47 127 11 33 1.868213 1.868575 22
48 105 11 42 1.767810 1.767815 23
49 115 12 15 2.512243 2.513800 29
50 157 12 18 2.007169 2.007510 25
51 49 12 21 2.006171 2.006992 24
52 144 12 30 1.802850 1.802851 21
53 149 12 31 2.001416 2.001720 25
54 53 12 34 2.011255 2.011585 25
55 72 13 36 1.612019 1.612045 22
56 135 14 17 3.187319 3.217942 35
57 107 14 19 3.162845 3.212872 35
58 108 14 21 3.171204 3.295900 37
59 109 14 23 3.130258 3.146209 35
60 106 14 28 3.217661 3.237371 35
61 111 14 36 1.494823 1.494827 22
62 154 15 36 1.606701 1.606748 21
63 75 16 36 1.609233 1.609245 23
64 81 17 26 3.162133 3.177661 35
65 159 19 45 1.005794 1.005858 18
66 158 21 46 0.992893 0.992950 18
67 52 23 45 1.693187 1.696905 22
68 153 25 27 3.280293 3.284188 35
69 133 28 46 1.875749 1.885313 25

Timing

Factor
Cpu 39624.28
System 480.00
Elapsed 40867.86


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