GENERAL INFO

Title: /PMoW P01Mo04W05O34-1H-iso-201606
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115129
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O34PW5
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.01
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -296.8273 eV
Kinetic Energy 347.6686 eV
Coulomb (Steric+OrbInt) Energy -23.1288 eV
XC Energy -343.2563 eV
Solvation -80.1462 eV
Total Bonding Energy -395.6900 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063317
Orthogonalized Fragments: 0.00037922475090
SCF: 0.00023573054591

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
-21.26335681 -12.08485987 0.47523524 24.46221636

Quadrupole moment

XX YY ZZ XY XZ YZ
38.30091584 53.82928572 1.11818795 0.27121782 0.53323573 -38.57213366

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.378670 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.475 40.480 198.621 287.576
Internal Energy (kcal.mol-1): 0.889 0.889 109.402 111.179
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 183.753 189.715
G (kJ.mol-1 // kcal.mol-1) -38069.4 // -9098.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 1.792617 -2.628984 1.722301
Mo -1.730643 2.655292 1.902946
Mo 3.722462 -0.169450 -0.046735
Mo -0.122281 -0.026623 -3.568701
O 2.690694 -3.667777 -2.810775
O 2.777798 3.767892 -2.457952
O -2.739944 3.916403 2.574141
O 1.212976 -1.052020 -0.038163
O -1.376016 -1.011707 0.014526
O -0.061374 0.823118 -1.259092
O 0.002653 0.780539 1.289903
O -1.462060 -1.163640 3.174109
O 1.286811 -1.195410 -2.907110
O -3.073890 1.331767 1.342866
O 2.971170 1.205149 -1.242726
O -1.422658 -1.161117 -3.244384
O 3.069136 1.224949 1.358034
O -3.061432 1.282365 -1.341260
O 1.273936 -1.174168 2.904956
O -1.663712 3.088514 0.012991
O 0.226325 -3.418668 1.717090
O 1.577927 2.988793 0.044539
O 0.185692 -3.422581 -1.699994
O 3.572042 -1.419005 -1.385419
O 0.099272 -0.153313 -5.312230
O 1.393422 1.507186 -3.410398
O -1.403427 1.548912 3.441177
O 3.566496 -1.372949 1.335901
O -1.319239 1.551050 -3.475149
O 1.297818 1.535581 3.431622
O 0.026794 -0.144764 5.250959
O -0.002177 3.412136 2.108821
O 2.358948 -3.377871 -0.005641
O 0.010960 3.384694 -2.058272
O 2.745145 -3.628260 2.817642
O 5.431701 0.244785 -0.057441
O -2.772695 3.789470 -2.539768
O 2.797232 3.765009 2.518003
W -1.817038 2.477753 -1.843784
W 1.791737 2.465628 1.875673
W 1.761461 -2.635458 -1.711568
W 1.691724 2.506714 -1.871123
W -0.160054 -0.017710 3.493591
P -0.140536 -0.172438 0.000895
H -3.030474 1.152715 0.353097

Total CPs

Type CP Number
3,-3 45
3,+1 31
3,-1 67
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.792617 -2.628984 1.722301 0.1240650E+06
2 -1.730643 2.655292 1.902946 0.1240651E+06
3 3.722462 -0.169450 -0.046735 0.1240651E+06
4 -0.122281 -0.026623 -3.568701 0.1240649E+06
5 2.690694 -3.667777 -2.810775 0.3191804E+03
6 2.777798 3.767892 -2.457952 0.3191880E+03
7 -2.739944 3.916403 2.574141 0.3193402E+03
8 1.212976 -1.052020 -0.038163 0.3188033E+03
9 -1.376016 -1.011707 0.014526 0.3189372E+03
10 -0.061374 0.823118 -1.259092 0.3188046E+03
11 0.002653 0.780539 1.289903 0.3187974E+03
12 -1.462060 -1.163640 3.174109 0.3192519E+03
13 1.286811 -1.195410 -2.907110 0.3188848E+03
14 -3.073890 1.331767 1.342866 0.3187709E+03
15 2.971170 1.205149 -1.242726 0.3189070E+03
16 -1.422658 -1.161117 -3.244384 0.3193802E+03
17 3.069136 1.224949 1.358034 0.3189485E+03
18 -3.061432 1.282365 -1.341260 0.3191670E+03
19 1.273936 -1.174168 2.904956 0.3188833E+03
20 -1.663712 3.088514 0.012991 0.3189137E+03
21 0.226325 -3.418668 1.717090 0.3193809E+03
22 1.577927 2.988793 0.044539 0.3188726E+03
23 0.185692 -3.422581 -1.699994 0.3192450E+03
24 3.572042 -1.419005 -1.385419 0.3191058E+03
25 0.099272 -0.153313 -5.312230 0.3193057E+03
26 1.393422 1.507186 -3.410398 0.3190123E+03
27 -1.403427 1.548912 3.441177 0.3189754E+03
28 3.566496 -1.372949 1.335901 0.3191251E+03
29 -1.319239 1.551050 -3.475149 0.3189410E+03
30 1.297818 1.535581 3.431622 0.3189745E+03
31 0.026794 -0.144764 5.250959 0.3191806E+03
32 -0.002177 3.412136 2.108821 0.3190190E+03
33 2.358948 -3.377871 -0.005641 0.3189524E+03
34 0.010960 3.384694 -2.058272 0.3189354E+03
35 2.745145 -3.628260 2.817642 0.3193085E+03
36 5.431701 0.244785 -0.057441 0.3193040E+03
37 -2.772695 3.789470 -2.539768 0.3191936E+03
38 2.797232 3.765009 2.518003 0.3191938E+03
39 -1.817038 2.477753 -1.843784 0.4361415E+07
40 1.791737 2.465628 1.875673 0.4361415E+07
41 1.761461 -2.635458 -1.711568 0.4361415E+07
42 1.691724 2.506714 -1.871123 0.4361415E+07
43 -0.160054 -0.017710 3.493591 0.4361415E+07
44 -0.140536 -0.172438 0.000895 0.2439638E+04
45 -3.030474 1.152715 0.353097 0.4345624E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.293046 0.359949 -0.080784 0.6255075E-02 0.2303827E-01 0.5491481E-03 0.6351615E+00 -0.1943189E+01 0.4449421E-02 -0.3139274E-02 0.1310147E-02
50 -1.812758 0.441830 -0.734121 0.6759802E-02 0.2663138E-01 0.7219864E-03 0.6253303E+00 -0.1917469E+01 0.5132455E-02 -0.3607065E-02 0.1525389E-02
52 2.222449 -0.076708 2.040286 0.4490672E-02 0.1814208E-01 0.3718682E-03 0.4642782E+00 -0.2735668E+01 0.3374637E-02 -0.2213754E-02 0.1160883E-02
54 -2.517668 1.910279 -0.023800 0.1496479E-01 0.6957277E-01 0.3865229E-02 0.9001020E+00 -0.1448116E+01 0.1420474E-01 -0.1101628E-01 0.3188457E-02
57 -0.047373 2.045324 2.873338 0.1205030E-01 0.5644009E-01 0.1980910E-02 0.7733123E+00 -0.1202983E+01 0.1122526E-01 -0.8340493E-02 0.2884765E-02
58 -0.654049 1.068694 -2.392421 0.2418329E-01 0.9427863E-01 0.1246275E-01 0.1478174E+01 -0.5034833E+01 0.2151978E-01 -0.1946990E-01 0.2049877E-02
61 -0.372382 -2.139546 2.484168 0.5802523E-02 0.2464079E-01 0.7402296E-03 0.5239864E+00 -0.3650534E+01 0.4644775E-02 -0.3129353E-02 0.1515423E-02
63 -1.161309 -0.890195 -1.653550 0.5540536E-02 0.2102279E-01 0.6001972E-03 0.5686466E+00 -0.2119380E+02 0.4001904E-02 -0.2748110E-02 0.1253793E-02
65 -1.081155 -0.801788 1.635622 0.6573717E-02 0.2555463E-01 0.7676987E-03 0.6220547E+00 -0.2756877E+01 0.4921454E-02 -0.3454251E-02 0.1467203E-02
70 -0.384560 -2.140622 -2.513969 0.5769132E-02 0.2445544E-01 0.7362843E-03 0.5229039E+00 -0.3932169E+01 0.4608734E-02 -0.3103607E-02 0.1505127E-02
72 0.789260 -0.672017 1.498054 0.9348808E-02 0.4021705E-01 0.1229752E-02 0.7108806E+00 -0.1392378E+01 0.7894071E-02 -0.5733881E-02 0.2160191E-02
73 0.728622 -0.595299 -1.561564 0.9085712E-02 0.3903671E-01 0.1163206E-02 0.6983476E+00 -0.1396527E+01 0.7642001E-02 -0.5524825E-02 0.2117176E-02
74 -1.738765 0.535477 0.780141 0.6193599E-02 0.2463251E-01 0.5560935E-03 0.5843543E+00 -0.1638027E+01 0.4705174E-02 -0.3252219E-02 0.1452955E-02
75 -0.042333 3.002997 -0.121264 0.5587020E-02 0.2293087E-01 0.6532630E-03 0.5286395E+00 -0.5548000E+01 0.4326902E-02 -0.2921086E-02 0.1405816E-02
76 2.123450 -0.035177 -2.020628 0.4496556E-02 0.1836535E-01 0.4024886E-03 0.4596360E+00 -0.4739882E+01 0.3412615E-02 -0.2233894E-02 0.1178722E-02
78 -0.116575 2.075964 -1.644266 0.2313854E-01 0.8930952E-01 0.1092652E-01 0.1449691E+01 -0.4248657E+01 0.2027955E-01 -0.1823172E-01 0.2047828E-02
83 3.018136 -2.003180 -0.010987 0.1172082E-01 0.5329180E-01 0.1854598E-02 0.7820167E+00 -0.1246450E+01 0.1061843E-01 -0.7913907E-02 0.2704522E-02
85 1.570046 0.435774 -0.796296 0.6724063E-02 0.2739250E-01 0.5782068E-03 0.6026074E+00 -0.1407990E+01 0.5253205E-02 -0.3658285E-02 0.1594920E-02
86 2.440382 -1.095517 -0.585829 0.2013421E-01 0.7603444E-01 0.7943672E-02 0.1350498E+01 -0.4678633E+01 0.1695092E-01 -0.1489323E-01 0.2057689E-02
87 2.349979 -1.238401 0.658558 0.1965572E-01 0.7559431E-01 0.8221654E-02 0.1304985E+01 -0.8266127E+01 0.1670945E-01 -0.1452031E-01 0.2189132E-02
91 1.680237 0.400372 0.791023 0.5879776E-02 0.2313227E-01 0.4067652E-03 0.5705970E+00 -0.1392523E+01 0.4405345E-02 -0.3027623E-02 0.1377722E-02
92 -0.828646 1.394959 2.141365 0.2187992E-01 0.8200066E-01 0.8110220E-02 0.1438374E+01 -0.2504166E+01 0.1858126E-01 -0.1666236E-01 0.1918904E-02
93 -0.804533 1.667566 0.068101 0.6975887E-02 0.2812051E-01 0.6005200E-03 0.6241021E+00 -0.1390063E+01 0.5418005E-02 -0.3805882E-02 0.1612123E-02
98 0.007302 2.008485 -2.862049 0.1197699E-01 0.5525940E-01 0.1918595E-02 0.7818435E+00 -0.1212231E+01 0.1101008E-01 -0.8205301E-02 0.2804775E-02
99 -0.044484 3.004692 0.207960 0.5571997E-02 0.2318914E-01 0.6435259E-03 0.5204112E+00 -0.3699208E+01 0.4367686E-02 -0.2938086E-02 0.1429600E-02
100 -0.097632 2.066461 1.678953 0.1981369E-01 0.7530621E-01 0.7877889E-02 0.1327572E+01 -0.5128555E+01 0.1671663E-01 -0.1460672E-01 0.2109918E-02
102 0.686111 1.622575 0.012064 0.7642154E-02 0.3199628E-01 0.7560633E-03 0.6385672E+00 -0.1365577E+01 0.6184037E-02 -0.4369005E-02 0.1815033E-02
104 0.640361 1.121747 2.343660 0.2547792E-01 0.1035238E+00 0.1530683E-01 0.1468406E+01 -0.6842214E+01 0.2358792E-01 -0.2129490E-01 0.2293025E-02
105 0.530628 0.978377 -2.447311 0.2192918E-01 0.8250385E-01 0.8388608E-02 0.1434970E+01 -0.2614328E+01 0.1868358E-01 -0.1674120E-01 0.1942381E-02
108 2.524872 1.782775 0.056783 0.1244603E-01 0.6118738E-01 0.2539201E-02 0.7527826E+00 -0.1278679E+01 0.1211710E-01 -0.8937347E-02 0.3179748E-02
123 1.716001 -2.211013 0.173744 0.2672885E-01 0.1050480E+00 0.1464329E-01 0.1567446E+01 -0.3479213E+01 0.2436871E-01 -0.2247542E-01 0.1893288E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.196241 0.250440 0.525206 0.7154390E-02 0.2717621E-01 0.1202902E-02 0.6735636E+00 0.4177381E+00 0.5292072E-02 -0.3790093E-02 0.1501980E-02
48 -2.138478 0.240640 -0.613844 0.7098423E-02 0.2653671E-01 0.1130359E-02 0.6808257E+00 0.3092655E+00 0.5175571E-02 -0.3716965E-02 0.1458606E-02
49 -3.038859 1.217424 -0.209402 0.4556986E-01 0.1257559E+00 0.8566871E-01 0.3185770E+01 0.9320813E-02 0.3765220E-01 -0.4386543E-01 -0.6213230E-02
53 -1.539999 1.975426 -2.699972 0.1433212E+00 0.5632210E+00 0.1089744E+01 0.4802326E+01 0.4405579E-01 0.2065689E+00 -0.2723326E+00 -0.6576369E-01
56 -0.043362 3.000837 0.001470 0.5591999E-02 0.2274556E-01 0.7069114E-03 0.5337383E+00 0.6531335E+01 0.4296767E-02 -0.2907144E-02 0.1389623E-02
59 -0.484877 -2.210234 2.464629 0.5816166E-02 0.2355716E-01 0.8295863E-03 0.5502392E+00 0.2270741E+01 0.4466280E-02 -0.3043269E-02 0.1423010E-02
60 -0.487192 -2.203901 -2.496608 0.5779306E-02 0.2345272E-01 0.8155772E-03 0.5468641E+00 0.2548861E+01 0.4443180E-02 -0.3023181E-02 0.1420000E-02
62 -1.178558 -0.907307 -1.651704 0.5540595E-02 0.2096626E-01 0.6151425E-03 0.5701899E+00 0.1982075E+02 0.3992491E-02 -0.2743417E-02 0.1249074E-02
64 -1.261927 -0.971627 1.618252 0.6650341E-02 0.2529051E-01 0.1020151E-02 0.6408093E+00 0.1403894E+01 0.4890351E-02 -0.3458075E-02 0.1432276E-02
66 0.603850 0.800226 3.443649 0.8993752E-01 0.3642612E+00 0.3954318E+00 0.3415349E+01 0.1974847E-01 0.1125468E+00 -0.1340284E+00 -0.2148153E-01
67 -0.863537 -0.633549 3.319072 0.2268115E+00 0.8908589E+00 0.2905492E+01 0.6524980E+01 0.9112301E-02 0.3906780E+00 -0.5586413E+00 -0.1679633E+00
68 -0.817142 -0.630164 -3.392016 0.2161820E+00 0.8372359E+00 0.2582526E+01 0.6409112E+01 0.1243198E-01 0.3631201E+00 -0.5169312E+00 -0.1538111E+00
69 -0.646191 -0.515787 0.006500 0.2306523E+00 0.1083460E+01 0.3780978E+01 0.5517339E+01 0.5952596E-02 0.4296525E+00 -0.5884399E+00 -0.1587874E+00
71 -0.745258 0.806203 -3.498260 0.1222355E+00 0.4706698E+00 0.7478556E+00 0.4407842E+01 0.3645816E-01 0.1648882E+00 -0.2121090E+00 -0.4722077E-01
79 2.436495 -0.616336 -0.041279 0.2491526E-01 0.9588989E-01 0.1836676E-01 0.1527388E+01 0.7175180E-01 0.2208419E-01 -0.2019591E-01 0.1888279E-02
81 2.701314 -1.988187 -1.528128 0.7447239E-01 0.2974003E+00 0.2553199E+00 0.3054433E+01 0.9323103E-02 0.8741627E-01 -0.1004825E+00 -0.1306619E-01
82 2.707702 -1.962730 1.507327 0.7059511E-01 0.2847662E+00 0.2298073E+00 0.2917981E+01 0.1339861E-01 0.8208362E-01 -0.9297570E-01 -0.1089208E-01
89 3.625914 -0.832965 -0.754639 0.1760234E+00 0.6727606E+00 0.1642067E+01 0.5662871E+01 0.5128862E-01 0.2708666E+00 -0.3735431E+00 -0.1026765E+00
90 3.621540 -0.806871 0.686595 0.1755524E+00 0.6659603E+00 0.1621306E+01 0.5695207E+01 0.4589203E-01 0.2690260E+00 -0.3715618E+00 -0.1025359E+00
94 -0.810263 0.814580 3.448110 0.1234445E+00 0.4810079E+00 0.7826699E+00 0.4384435E+01 0.2803614E-01 0.1680408E+00 -0.2158297E+00 -0.4778885E-01
95 -1.731311 2.787688 -0.854666 0.1336263E+00 0.5496748E+00 0.9774020E+00 0.4378519E+01 0.1198437E-01 0.1918942E+00 -0.2463697E+00 -0.5447551E-01
96 -0.925561 1.620233 -1.521164 0.3926820E-01 0.1446888E+00 0.5173706E-01 0.2160627E+01 0.1127802E-01 0.3714058E-01 -0.3810895E-01 -0.9683748E-03
97 -0.852566 1.690879 1.583300 0.2709577E-01 0.1033671E+00 0.2234132E-01 0.1629546E+01 0.3934794E-01 0.2424624E-01 -0.2265071E-01 0.1595533E-02
101 0.801988 1.632998 -1.534993 0.3669590E-01 0.1376171E+00 0.4462206E-01 0.2029100E+01 0.2322232E-01 0.3457113E-01 -0.3473799E-01 -0.1668603E-03
103 0.882187 1.591961 1.557300 0.3517851E-01 0.1299834E+00 0.3948295E-01 0.2002263E+01 0.9536518E-01 0.3250810E-01 -0.3252036E-01 -0.1225682E-04
109 1.522393 1.962741 -2.686030 0.1777619E+00 0.6898565E+00 0.1713102E+01 0.5613738E+01 0.4310000E-01 0.2763375E+00 -0.3802109E+00 -0.1038734E+00
110 2.361473 1.809426 -1.523492 0.1437487E+00 0.6031419E+00 0.1163047E+01 0.4506787E+01 0.1510026E-01 0.2137833E+00 -0.2767812E+00 -0.6299785E-01
111 2.465947 1.797847 1.584888 0.1753104E+00 0.7234526E+00 0.1757153E+01 0.5230573E+01 0.3265170E-01 0.2782451E+00 -0.3756270E+00 -0.9738194E-01
112 2.333721 3.166769 2.222683 0.2273695E+00 0.8288421E+00 0.2755645E+01 0.7041984E+01 0.3449505E-02 0.3813359E+00 -0.5554613E+00 -0.1741254E+00
113 -2.332545 3.185217 -2.219730 0.2262556E+00 0.8324241E+00 0.2749961E+01 0.6954525E+01 0.1238050E-01 0.3799504E+00 -0.5517949E+00 -0.1718444E+00
114 -2.269538 3.328073 2.261429 0.2205611E+00 0.7857637E+00 0.2531338E+01 0.7061053E+01 0.2559215E-02 0.3621406E+00 -0.5278402E+00 -0.1656997E+00
115 -1.696894 2.861855 0.901103 0.1324783E+00 0.5438484E+00 0.9372087E+00 0.4362241E+01 0.2125190E-01 0.1894913E+00 -0.2430205E+00 -0.5352921E-01
116 0.594830 -0.634062 3.166515 0.1424987E+00 0.5835923E+00 0.1123243E+01 0.4590446E+01 0.9292817E-02 0.2088883E+00 -0.2718785E+00 -0.6299019E-01
117 0.612088 -0.643434 -3.204532 0.1297985E+00 0.5321366E+00 0.9053975E+00 0.4308962E+01 0.6771157E-02 0.1842293E+00 -0.2354245E+00 -0.5119515E-01
118 0.404953 -0.524700 -0.016825 0.1795679E+00 0.4925340E+00 0.1380264E+01 0.7996342E+01 0.5762389E-02 0.2461919E+00 -0.3692503E+00 -0.1230584E+00
119 2.072583 -3.013666 -0.797843 0.1393810E+00 0.5403289E+00 0.1016351E+01 0.4778529E+01 0.3839320E-01 0.1976372E+00 -0.2601922E+00 -0.6255497E-01
120 2.083185 -3.005132 0.802733 0.1275795E+00 0.4887888E+00 0.8189567E+00 0.4558199E+01 0.4054867E-01 0.1742980E+00 -0.2263988E+00 -0.5210079E-01
121 1.473549 -1.811080 0.830871 0.4205444E-01 0.1602731E+00 0.6538882E-01 0.2186615E+01 0.3241337E-01 0.4131450E-01 -0.4256072E-01 -0.1246221E-02
122 2.263954 -3.191601 -2.303547 0.2231019E+00 0.8312247E+00 0.2693860E+01 0.6803520E+01 0.1778448E-01 0.3741730E+00 -0.5405399E+00 -0.1663669E+00
124 2.302301 -3.161572 2.305829 0.2132024E+00 0.7844562E+00 0.2412967E+01 0.6683920E+01 0.1768124E-01 0.3492112E+00 -0.5023082E+00 -0.1530971E+00
125 -2.481792 1.832601 -1.568412 0.2087414E+00 0.8128901E+00 0.2411302E+01 0.6226761E+01 0.1922295E-01 0.3463847E+00 -0.4895469E+00 -0.1431622E+00
126 -2.422599 1.955756 1.585504 0.1301003E+00 0.4836045E+00 0.8285447E+00 0.4759780E+01 0.1104003E+00 0.1765112E+00 -0.2321213E+00 -0.5561007E-01
127 -0.843523 2.941602 -1.949554 0.1089328E+00 0.4411399E+00 0.6047604E+00 0.3881215E+01 0.1401007E-01 0.1448632E+00 -0.1794415E+00 -0.3457828E-01
128 -0.807854 3.037231 2.003752 0.1498155E+00 0.6033878E+00 0.1200115E+01 0.4826267E+01 0.6249859E-01 0.2219026E+00 -0.2929582E+00 -0.7105563E-01
129 -0.090292 0.386529 -2.374528 0.3945281E-01 0.1495796E+00 0.5607788E-01 0.2106383E+01 0.2462709E-01 0.3805793E-01 -0.3872097E-01 -0.6630320E-03
130 0.666135 0.776586 -3.466502 0.7901479E-01 0.3205711E+00 0.2963108E+00 0.3127539E+01 0.1401182E-01 0.9520347E-01 -0.1102642E+00 -0.1506069E-01
131 -0.003668 -0.092828 -4.498935 0.2133495E+00 0.7818513E+00 0.2409232E+01 0.6713902E+01 0.1701250E-01 0.3490283E+00 -0.5025937E+00 -0.1535654E+00
132 -0.078198 0.370048 2.343961 0.5359911E-01 0.2018008E+00 0.1121259E+00 0.2601874E+01 0.2166959E-01 0.5551098E-01 -0.6057175E-01 -0.5060775E-02
133 0.955861 -3.049208 1.716607 0.2171523E+00 0.8363879E+00 0.2597726E+01 0.6463677E+01 0.1073519E-01 0.3646538E+00 -0.5202107E+00 -0.1555569E+00
134 0.838243 2.950985 1.989888 0.1112254E+00 0.4442765E+00 0.6324114E+00 0.3989940E+01 0.1123039E-01 0.1479059E+00 -0.1847428E+00 -0.3683682E-01
135 0.788575 2.961128 -1.961953 0.1574453E+00 0.6185355E+00 0.1332286E+01 0.5114440E+01 0.3427284E-01 0.2349002E+00 -0.3151665E+00 -0.8026633E-01
136 1.514613 1.960416 2.697191 0.1695540E+00 0.6564642E+00 0.1541212E+01 0.5452331E+01 0.3972994E-01 0.2585466E+00 -0.3529771E+00 -0.9443051E-01
137 1.629808 2.746429 -0.850949 0.1273923E+00 0.5314168E+00 0.8895095E+00 0.4182312E+01 0.1521045E-01 0.1811758E+00 -0.2294973E+00 -0.4832156E-01
138 1.674937 2.729136 0.896059 0.1497408E+00 0.6214322E+00 0.1257266E+01 0.4682234E+01 0.9811657E-02 0.2248091E+00 -0.2942602E+00 -0.6945110E-01
139 2.277144 3.187076 -2.188128 0.2269204E+00 0.8292583E+00 0.2749872E+01 0.7015294E+01 0.1113868E-02 0.3806051E+00 -0.5538957E+00 -0.1732906E+00
140 0.911023 -3.059825 -1.703501 0.2282564E+00 0.8807876E+00 0.2907443E+01 0.6669810E+01 0.6880562E-02 0.3915765E+00 -0.5629562E+00 -0.1713796E+00
141 4.634381 0.051023 -0.052278 0.2153587E+00 0.7688287E+00 0.2403631E+01 0.6935128E+01 0.4260523E-02 0.3503017E+00 -0.5083961E+00 -0.1580945E+00
142 3.311019 0.555833 -0.665450 0.1224079E+00 0.5120838E+00 0.8055219E+00 0.4060889E+01 0.1024847E-01 0.1719938E+00 -0.2159666E+00 -0.4397284E-01
143 3.366450 0.562348 0.679729 0.9257666E-01 0.3835962E+00 0.4327955E+00 0.3403362E+01 0.7052375E-02 0.1183292E+00 -0.1407594E+00 -0.2243017E-01
144 -1.546569 2.056993 2.701786 0.1411378E+00 0.5567232E+00 0.1040868E+01 0.4735646E+01 0.6059472E-01 0.2026390E+00 -0.2660973E+00 -0.6345824E-01
145 -0.078299 0.210188 0.519979 0.1815064E+00 0.5096729E+00 0.1446172E+01 0.7866986E+01 0.1448691E-01 0.2520117E+00 -0.3766052E+00 -0.1245935E+00
146 -0.104383 0.229505 -0.505138 0.1821846E+00 0.5152990E+00 0.1470023E+01 0.7829607E+01 0.4105744E-02 0.2539910E+00 -0.3791573E+00 -0.1251663E+00
147 1.454975 -1.809484 -0.860195 0.5107340E-01 0.1929486E+00 0.1001295E+00 0.2510900E+01 0.2303524E-01 0.5234455E-01 -0.5645194E-01 -0.4107395E-02
148 1.497150 -1.865168 -2.337507 0.1435035E+00 0.5913176E+00 0.1145896E+01 0.4583846E+01 0.7570075E-02 0.2114908E+00 -0.2751522E+00 -0.6366140E-01
149 1.506277 -1.857322 2.333898 0.1302529E+00 0.5359527E+00 0.9142160E+00 0.4303273E+01 0.5717364E-02 0.1854234E+00 -0.2368586E+00 -0.5143522E-01
150 -0.058567 -0.084400 4.441147 0.2227718E+00 0.8323279E+00 0.2692183E+01 0.6777754E+01 0.2089111E-01 0.3737760E+00 -0.5394701E+00 -0.1656941E+00
151 -3.039096 1.193999 0.575462 0.3092865E+00 -0.1526695E+01 0.5248930E+01 -0.6384530E+01 0.6313503E-02 0.1516855E+00 -0.6850448E+00 -0.5333593E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.637251 1.076038 0.063700 0.4236340E-02 0.1690110E-01 0.1226197E-03 0.4522196E+00 -0.3375609E+00 0.3135310E-02 -0.2045343E-02 0.1089967E-02
55 -0.008787 1.784115 -2.577436 0.1144418E-01 0.5136601E-01 0.1022525E-02 0.7796721E+00 -0.5009710E+00 0.1022970E-01 -0.7617888E-02 0.2611807E-02
77 1.687090 -0.010410 -1.616830 0.3917314E-02 0.1640243E-01 0.1299862E-03 0.4089645E+00 -0.2339733E+00 0.3013238E-02 -0.1925870E-02 0.1087369E-02
80 1.789678 -0.073231 1.541700 0.3731597E-02 0.1551858E-01 0.1061204E-03 0.3986444E+00 -0.2449718E+00 0.2844197E-02 -0.1808748E-02 0.1035449E-02
84 2.663787 -1.789798 -0.007929 0.1096243E-01 0.4850082E-01 0.8859227E-03 0.7686147E+00 -0.3729665E+00 0.9636738E-02 -0.7148272E-02 0.2488467E-02
88 -0.067775 2.234164 0.050603 0.4132794E-02 0.1711357E-01 0.1192692E-03 0.4285606E+00 -0.3379216E+00 0.3157853E-02 -0.2037314E-02 0.1120539E-02
106 -0.050559 1.815328 2.540573 0.1132294E-01 0.5103011E-01 0.9563794E-03 0.7709958E+00 -0.5093493E+00 0.1014435E-01 -0.7531176E-02 0.2613176E-02
107 1.568585 0.946545 0.052856 0.3866593E-02 0.1567060E-01 0.9226104E-04 0.4188660E+00 -0.3137263E+00 0.2885261E-02 -0.1852873E-02 0.1032388E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 13 2.433523 2.434814 27
2 149 1 24 1.945300 1.945868 23
3 133 1 26 1.754109 1.754177 23
4 82 1 33 2.207618 2.208304 25
5 120 1 39 1.966556 1.967265 24
6 124 1 41 1.762281 1.762315 23
7 122 2 5 1.771274 1.771290 23
8 96 3 15 2.482346 2.483507 29
9 125 3 23 1.797219 1.797351 22
10 95 3 25 1.960651 1.961060 27
11 53 3 34 1.941117 1.941645 26
12 127 3 40 2.051859 2.052336 24
13 113 3 43 1.765864 1.765883 22
14 103 4 16 2.526553 2.527639 29
15 111 4 22 1.854450 1.854871 22
16 138 4 27 1.916369 1.916774 23
17 136 4 35 1.878807 1.879249 23
18 134 4 38 2.041657 2.042073 24
19 112 4 44 1.764086 1.764094 21
20 147 5 13 2.368205 2.369526 27
21 148 5 18 1.930895 1.931347 24
22 140 5 28 1.761461 1.761482 22
23 81 5 29 2.205523 2.205990 26
24 119 5 39 1.954061 1.954542 23
25 139 6 8 1.764794 1.764807 21
26 101 6 15 2.506477 2.507720 29
27 110 6 20 1.930269 1.930731 23
28 137 6 27 1.978664 1.979080 23
29 109 6 31 1.859410 1.859740 22
30 135 6 40 1.905477 1.905885 23
31 114 7 9 1.749169 1.749190 23
32 97 7 16 2.625801 2.626658 29
33 126 7 19 1.967160 1.968350 24
34 115 7 25 1.940127 1.940877 23
35 144 7 32 1.922836 1.923548 25
36 128 7 38 1.898103 1.898799 25
37 132 10 16 2.349450 2.350644 27
38 67 10 17 1.763644 1.763698 24
39 116 10 24 1.933963 1.934351 23
40 94 10 32 2.000758 2.001322 25
41 66 10 35 2.131184 2.131648 30
42 150 10 37 1.771835 1.771848 23
43 79 11 13 2.660174 2.661000 29
44 142 11 20 1.970877 1.971559 23
45 143 11 22 2.084361 2.084961 25
46 89 11 29 1.837414 1.837812 22
47 90 11 33 1.839679 1.840181 22
48 141 11 42 1.758751 1.758788 23
49 129 12 15 2.461720 2.462886 27
50 117 12 18 1.946614 1.947136 23
51 68 12 21 1.755915 1.756008 21
52 131 12 30 1.762110 1.762147 23
53 130 12 31 2.162172 2.162844 26
54 71 12 34 1.982552 1.983299 25
55 118 13 36 1.614677 1.614695 21
56 64 14 17 3.164404 3.196752 35
57 47 14 19 3.184201 3.237062 35
58 62 14 21 3.262667 3.327806 35
59 48 14 23 3.153022 3.170359 35
60 69 14 36 1.493643 1.493645 19
61 146 15 36 1.607783 1.607818 22
62 145 16 36 1.609413 1.609450 22
63 59 17 26 3.171545 3.192341 35
64 151 19 45 1.006770 1.006840 18
65 60 21 28 3.175870 3.197338 35
66 49 23 45 1.699592 1.703512 24
67 56 25 27 3.243327 3.245138 35

Timing

Factor
Cpu 31417.26
System 341.87
Elapsed 32394.91


Report data Creative Commons License
This HTML file Creative Commons License