GENERAL INFO

Title: /PMoW P01Mo02W07O31-1H-iso-30840
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115158
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O31PW7
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: -2
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 0.57
System 0.05
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -307.6246 eV
Kinetic Energy 312.7090 eV
Coulomb (Steric+OrbInt) Energy -60.6378 eV
XC Energy -292.2098 eV
Solvation -5.8717 eV
Total Bonding Energy -353.6350 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000055431
Orthogonalized Fragments: 0.00041447464101
SCF: 0.00030462528993

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
-14.21960313 -7.93664046 -2.50285922 16.47579070

Quadrupole moment

XX YY ZZ XY XZ YZ
13.28594857 14.66725200 -9.26760162 -8.97960419 4.29592697 -4.30634438

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.181772 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.665 40.552 193.957 283.174
Internal Energy (kcal.mol-1): 0.889 0.889 103.828 105.605
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.958 176.919
G (kJ.mol-1 // kcal.mol-1) -34029.5 // -8133.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.401118 -2.342574 2.882065
W 0.024569 2.387578 2.741318
W 2.395469 2.807423 -0.053209
W -2.388200 2.816635 0.370694
W -2.526280 0.017198 2.341737
W 2.838007 -0.048124 2.370031
W 2.854751 0.362613 -2.346376
O 3.479009 -3.740069 -0.178502
O 3.532658 4.075444 0.234492
O -3.571672 4.015743 0.009055
O 0.966918 -0.873877 0.927777
O -0.851027 -0.910665 -0.917483
O 0.931606 0.958470 -0.849060
O -0.850160 0.897976 0.947596
O -3.157814 -1.123213 0.947418
O 2.692833 -1.211954 -1.376293
O 4.095985 0.257426 3.516793
O 3.066056 1.324910 1.146153
O 0.247631 3.504747 4.033130
O 1.278650 1.103908 3.087596
O -1.188989 0.956764 -3.321631
O -1.177737 -1.319554 2.777224
O -1.394633 2.671508 -1.188171
O -0.201115 3.444568 -3.718616
O 1.130619 3.109498 1.333351
O 0.980582 -3.352858 -1.143500
O 3.426505 -1.466334 1.425173
O 4.080960 0.004985 -3.505551
O 3.572013 1.715138 -1.358824
O -3.355170 1.518248 1.303714
O 1.754352 -1.370425 3.586758
O 1.534535 1.163113 -3.359547
O -1.510650 1.384190 3.330843
O -3.729111 -0.248342 3.532174
O -1.400772 3.544224 1.699640
O 1.196900 -3.364970 1.572842
O 1.420217 3.395714 -1.450331
O 0.040639 -3.495672 4.110136
Mo -0.121475 2.116098 -2.622942
Mo 2.153041 -2.640737 -0.098997
P -0.014233 -0.051400 -0.040021
H -3.998087 -1.594051 1.127942

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.401118 -2.342574 2.882065 0.4361416E+07
2 0.024569 2.387578 2.741318 0.4361414E+07
3 2.395469 2.807423 -0.053209 0.4361414E+07
4 -2.388200 2.816635 0.370694 0.4361415E+07
5 -2.526280 0.017198 2.341737 0.4361414E+07
6 2.838007 -0.048124 2.370031 0.4361414E+07
7 2.854751 0.362613 -2.346376 0.4361416E+07
8 3.479009 -3.740069 -0.178502 0.3195236E+03
9 3.532658 4.075444 0.234492 0.3193899E+03
10 -3.571672 4.015743 0.009055 0.3194115E+03
11 0.966918 -0.873877 0.927777 0.3188092E+03
12 -0.851027 -0.910665 -0.917483 0.3190615E+03
13 0.931606 0.958470 -0.849060 0.3188111E+03
14 -0.850160 0.897976 0.947596 0.3187764E+03
15 -3.157814 -1.123213 0.947418 0.3187659E+03
16 2.692833 -1.211954 -1.376293 0.3188389E+03
17 4.095985 0.257426 3.516793 0.3193780E+03
18 3.066056 1.324910 1.146153 0.3188832E+03
19 0.247631 3.504747 4.033130 0.3194185E+03
20 1.278650 1.103908 3.087596 0.3189514E+03
21 -1.188989 0.956764 -3.321631 0.3195508E+03
22 -1.177737 -1.319554 2.777224 0.3187919E+03
23 -1.394633 2.671508 -1.188171 0.3188451E+03
24 -0.201115 3.444568 -3.718616 0.3195254E+03
25 1.130619 3.109498 1.333351 0.3188483E+03
26 0.980582 -3.352858 -1.143500 0.3195500E+03
27 3.426505 -1.466334 1.425173 0.3191377E+03
28 4.080960 0.004985 -3.505551 0.3194047E+03
29 3.572013 1.715138 -1.358824 0.3190302E+03
30 -3.355170 1.518248 1.303714 0.3189780E+03
31 1.754352 -1.370425 3.586758 0.3190669E+03
32 1.534535 1.163113 -3.359547 0.3190183E+03
33 -1.510650 1.384190 3.330843 0.3189802E+03
34 -3.729111 -0.248342 3.532174 0.3194751E+03
35 -1.400772 3.544224 1.699640 0.3190760E+03
36 1.196900 -3.364970 1.572842 0.3190255E+03
37 1.420217 3.395714 -1.450331 0.3191510E+03
38 0.040639 -3.495672 4.110136 0.3194167E+03
39 -0.121475 2.116098 -2.622942 0.1240644E+06
40 2.153041 -2.640737 -0.098997 0.1240644E+06
41 -0.014233 -0.051400 -0.040021 0.2439640E+04
42 -3.998087 -1.594051 1.127942 0.4549917E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.810438 -1.487020 1.091270 0.3320725E+00 -0.1765003E+01 0.6320927E+01 -0.6217120E+01 0.3409884E-02 0.1630510E+00 -0.7673528E+00 -0.6043018E+00
47 -2.890998 2.113449 0.871178 0.1715037E+00 0.6710773E+00 0.1604447E+01 0.5436212E+01 0.4823611E-01 0.2638512E+00 -0.3599330E+00 -0.9608183E-01
49 -1.991531 -0.993958 0.077559 0.8260208E-02 0.3472875E-01 0.2195925E-02 0.6697442E+00 0.2014500E+00 0.6757266E-02 -0.4832344E-02 0.1924922E-02
51 -1.803024 -0.688779 2.563740 0.1351301E+00 0.5734875E+00 0.1042727E+01 0.4275719E+01 0.3033881E-01 0.1977509E+00 -0.2521299E+00 -0.5437902E-01
53 -0.438215 -1.791343 2.818644 0.1584506E+00 0.6807162E+00 0.1467827E+01 0.4696818E+01 0.1959205E-01 0.2466694E+00 -0.3231597E+00 -0.7649031E-01
54 0.209218 -2.037687 -0.906663 0.7910359E-02 0.3024324E-01 0.1566767E-02 0.7155586E+00 0.8387661E+00 0.5942240E-02 -0.4323671E-02 0.1618570E-02
55 1.647956 -2.992059 0.783970 0.1002421E+00 0.3897983E+00 0.4921096E+00 0.3824048E+01 0.2142899E-01 0.1270750E+00 -0.1567005E+00 -0.2962545E-01
56 0.144953 2.993256 3.441463 0.2542231E+00 0.9163499E+00 0.3462216E+01 0.7672026E+01 0.1613383E-02 0.4456525E+00 -0.6622175E+00 -0.2165650E+00
57 -0.161621 2.828628 -3.209044 0.2359734E+00 0.8518632E+00 0.2968911E+01 0.7289230E+01 0.2552626E-01 0.4007033E+00 -0.5884408E+00 -0.1877375E+00
59 2.428653 -1.881549 -0.763030 0.1134275E+00 0.4849331E+00 0.7116082E+00 0.3776843E+01 0.2846688E-01 0.1571354E+00 -0.1930374E+00 -0.3590207E-01
60 0.381203 -0.378451 0.352869 0.1824000E+00 0.5343863E+00 0.1524606E+01 0.7564833E+01 0.1409741E-01 0.2575037E+00 -0.3814108E+00 -0.1239071E+00
65 1.719877 2.950290 0.688621 0.1530988E+00 0.6418681E+00 0.1343923E+01 0.4703854E+01 0.1734126E-01 0.2327803E+00 -0.3050935E+00 -0.7231324E-01
67 1.865380 3.108592 -0.806899 0.2063769E+00 0.7833529E+00 0.2315256E+01 0.6340021E+01 0.5819933E-01 0.3374952E+00 -0.4791522E+00 -0.1416570E+00
68 2.995245 2.214715 -0.740130 0.1022915E+00 0.4084064E+00 0.5281445E+00 0.3775023E+01 0.2078995E-01 0.1323070E+00 -0.1625125E+00 -0.3020545E-01
69 2.249888 -0.743287 2.989784 0.9496060E-01 0.3825306E+00 0.4508837E+00 0.3560570E+01 0.2741574E-01 0.1205062E+00 -0.1453798E+00 -0.2487357E-01
70 0.668107 -1.582876 1.863791 0.3708333E-01 0.1397987E+00 0.4504263E-01 0.2032706E+01 0.8349410E-01 0.3514019E-01 -0.3533070E-01 -0.1905118E-03
71 1.865312 -0.458258 1.620422 0.3746192E-01 0.1420038E+00 0.4664757E-01 0.2035308E+01 0.1147851E+00 0.3570985E-01 -0.3591876E-01 -0.2089092E-03
74 3.011581 3.494417 0.101675 0.2508103E+00 0.9060556E+00 0.3369143E+01 0.7586369E+01 0.1431717E-01 0.4374123E+00 -0.6483107E+00 -0.2108984E+00
75 -1.594522 1.817262 0.647152 0.3582388E-01 0.1344636E+00 0.4116131E-01 0.1995091E+01 0.7533699E-01 0.3358841E-01 -0.3356090E-01 0.2750567E-04
76 -2.941376 0.816395 1.784408 0.1221248E+00 0.4718660E+00 0.7581301E+00 0.4390032E+01 0.1080376E-01 0.1649571E+00 -0.2119477E+00 -0.4699062E-01
77 -1.652095 0.446198 1.606412 0.5405572E-01 0.2063984E+00 0.1145161E+00 0.2580137E+01 0.2351441E-01 0.5658875E-01 -0.6157789E-01 -0.4989142E-02
78 -1.972446 0.745359 2.847439 0.1337438E+00 0.5400939E+00 0.9574461E+00 0.4462726E+01 0.4427331E-01 0.1904445E+00 -0.2458654E+00 -0.5542096E-01
79 -2.881756 -0.592570 1.613221 0.1575912E+00 0.6168353E+00 0.1354692E+01 0.5136460E+01 0.1325265E+00 0.2348204E+00 -0.3154321E+00 -0.8061162E-01
80 -0.894143 0.171537 -2.023696 0.7928015E-02 0.3014974E-01 0.1558447E-02 0.7204498E+00 0.8592672E+00 0.5930014E-02 -0.4322593E-02 0.1607421E-02
82 0.370345 0.355134 -0.361634 0.1833382E+00 0.5425784E+00 0.1559638E+01 0.7514595E+01 0.1062181E-01 0.2603154E+00 -0.3849862E+00 -0.1246708E+00
83 -0.347519 0.333127 0.358272 0.1820378E+00 0.5380505E+00 0.1535522E+01 0.7488466E+01 0.1100339E-01 0.2575573E+00 -0.3806019E+00 -0.1230447E+00
85 0.398198 1.511058 -1.700660 0.5010756E-01 0.1881010E+00 0.9672265E-01 0.2494943E+01 0.2307328E-01 0.5090440E-01 -0.5478354E-01 -0.3879138E-02
86 0.753661 1.611681 -2.981145 0.1027433E+00 0.3995978E+00 0.5195917E+00 0.3886682E+01 0.2224781E-01 0.1313125E+00 -0.1627256E+00 -0.3141309E-01
88 0.701963 1.698818 2.910038 0.1862413E+00 0.7763885E+00 0.2023177E+01 0.5390894E+01 0.3078865E-01 0.3037909E+00 -0.4134847E+00 -0.1096938E+00
89 0.682726 2.763606 -1.999718 0.5429514E-01 0.2141229E+00 0.1245804E+00 0.2505445E+01 0.2260718E-01 0.5804021E-01 -0.6254968E-01 -0.4509475E-02
93 1.632472 1.846355 -0.446503 0.3847155E-01 0.1473341E+00 0.5020815E-01 0.2050577E+01 0.1212846E+00 0.3714401E-01 -0.3745450E-01 -0.3104883E-03
95 3.227790 1.090905 -1.810730 0.1939500E+00 0.7329562E+00 0.2038575E+01 0.6109676E+01 0.5571218E-01 0.3087479E+00 -0.4342568E+00 -0.1255088E+00
96 2.760214 -0.477076 -1.822596 0.1706442E+00 0.7244964E+00 0.1694932E+01 0.4993398E+01 0.2732344E-01 0.2714869E+00 -0.3618496E+00 -0.9036276E-01
99 -0.409877 1.613426 1.808707 0.3898052E-01 0.1455165E+00 0.5046247E-01 0.2122170E+01 0.7954718E-01 0.3711987E-01 -0.3786061E-01 -0.7407409E-03
100 0.829710 -2.877181 2.171200 0.1843409E+00 0.7070440E+00 0.1845098E+01 0.5819283E+01 0.5548809E-01 0.2892777E+00 -0.4017944E+00 -0.1125167E+00
101 1.534151 -1.721892 0.407677 0.5036352E-01 0.1901494E+00 0.9863883E-01 0.2489115E+01 0.2310197E-01 0.5141256E-01 -0.5528776E-01 -0.3875208E-02
102 1.130723 -1.815140 3.249919 0.2007898E+00 0.7517805E+00 0.2182500E+01 0.6310903E+01 0.5566935E-01 0.3229807E+00 -0.4580162E+00 -0.1350355E+00
103 3.140153 -0.813742 1.857107 0.2063538E+00 0.7722911E+00 0.2291459E+01 0.6429632E+01 0.5156144E-01 0.3356130E+00 -0.4781532E+00 -0.1425402E+00
104 -0.357300 -0.403466 -0.399279 0.2354316E+00 0.1128716E+01 0.3992249E+01 0.5480286E+01 0.4117732E-02 0.4458562E+00 -0.6095334E+00 -0.1636772E+00
105 2.010392 0.557610 2.738301 0.1010466E+00 0.4251403E+00 0.5416831E+00 0.3553179E+01 0.3840510E-01 0.1337984E+00 -0.1613117E+00 -0.2751329E-01
106 2.138660 0.793226 -2.875958 0.1818981E+00 0.7004119E+00 0.1798511E+01 0.5745221E+01 0.5454898E-01 0.2844029E+00 -0.3937027E+00 -0.1092999E+00
107 1.853332 0.646768 -1.572293 0.3714556E-01 0.1404433E+00 0.4534281E-01 0.2029038E+01 0.7322557E-01 0.3528076E-01 -0.3545068E-01 -0.1699236E-03
108 2.739455 2.017150 0.579901 0.1133091E+00 0.4829216E+00 0.7045875E+00 0.3785979E+01 0.3208657E-01 0.1566674E+00 -0.1926044E+00 -0.3593699E-01
109 -3.029600 3.466428 0.174493 0.2533241E+00 0.9164434E+00 0.3444226E+01 0.7626084E+01 0.7429063E-02 0.4439437E+00 -0.6587765E+00 -0.2148328E+00
110 -1.852088 2.730116 -0.460970 0.1717288E+00 0.7301512E+00 0.1719112E+01 0.5007323E+01 0.2910153E-01 0.2740295E+00 -0.3655212E+00 -0.9149170E-01
111 -1.851858 3.198307 1.086094 0.2010262E+00 0.7546705E+00 0.2191975E+01 0.6299074E+01 0.5086400E-01 0.3238503E+00 -0.4590330E+00 -0.1351827E+00
112 -0.728255 2.972714 2.176554 0.9229674E-01 0.3728469E+00 0.4216298E+00 0.3483854E+01 0.2277554E-01 0.1162638E+00 -0.1393159E+00 -0.2305210E-01
113 0.611600 2.759263 1.984984 0.1429106E+00 0.5981989E+00 0.1154896E+01 0.4499954E+01 0.1717617E-01 0.2118610E+00 -0.2741722E+00 -0.6231124E-01
114 -0.794701 1.847525 3.034814 0.1494320E+00 0.5790451E+00 0.1179291E+01 0.5007720E+01 0.2625013E-01 0.2173282E+00 -0.2898951E+00 -0.7256690E-01
115 2.943539 0.688608 1.713663 0.1737025E+00 0.7233711E+00 0.1744453E+01 0.5151439E+01 0.2126718E-01 0.2758286E+00 -0.3708144E+00 -0.9498584E-01
116 -3.178076 -0.125187 2.987557 0.2599027E+00 0.9694031E+00 0.3755717E+01 0.7524198E+01 0.2284578E-02 0.4654831E+00 -0.6886153E+00 -0.2231323E+00
118 -0.691644 1.494527 -2.995949 0.2351981E+00 0.8839317E+00 0.3033567E+01 0.6986360E+01 0.2053332E-01 0.4046330E+00 -0.5882831E+00 -0.1836501E+00
119 2.797246 -2.015228 0.696768 0.5594877E-01 0.2221618E+00 0.1340919E+00 0.2538602E+01 0.1726229E-01 0.6052615E-01 -0.6551186E-01 -0.4985702E-02
120 -0.782996 2.399689 -1.860748 0.1118156E+00 0.4780105E+00 0.6900031E+00 0.3741217E+01 0.2956584E-01 0.1541826E+00 -0.1888626E+00 -0.3468000E-01
121 2.864092 -3.228790 -0.139014 0.2357221E+00 0.8520481E+00 0.2964219E+01 0.7274719E+01 0.2514821E-01 0.4002751E+00 -0.5875382E+00 -0.1872631E+00
122 3.519611 0.116514 2.991223 0.2494826E+00 0.9004129E+00 0.3327309E+01 0.7566677E+01 0.1038600E-01 0.4339494E+00 -0.6427956E+00 -0.2088462E+00
123 0.205816 -2.967704 3.547406 0.2535386E+00 0.9201627E+00 0.3459715E+01 0.7605981E+01 0.3990544E-02 0.4449746E+00 -0.6599086E+00 -0.2149340E+00
124 1.524294 -3.020987 -0.656530 0.2349990E+00 0.8845603E+00 0.3031021E+01 0.6971547E+01 0.2055922E-01 0.4043748E+00 -0.5876095E+00 -0.1832347E+00
125 3.518915 0.168729 -2.974520 0.2520920E+00 0.9153544E+00 0.3417799E+01 0.7573367E+01 0.6428461E-02 0.4414055E+00 -0.6539725E+00 -0.2125669E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.046211 1.354168 1.032715 0.2696215E-01 0.1051892E+00 0.1528225E-01 0.1588179E+01 -0.4505836E+01 0.2449234E-01 -0.2268738E-01 0.1804961E-02
45 -1.892385 1.976142 1.948978 0.1230340E-01 0.5206082E-01 0.1560233E-02 0.8679156E+00 -0.1088692E+01 0.1055949E-01 -0.8103768E-02 0.2455718E-02
46 -0.497053 -0.586725 1.597211 0.9932617E-02 0.4293090E-01 0.1448156E-02 0.7366865E+00 -0.1424915E+01 0.8472925E-02 -0.6213125E-02 0.2259799E-02
52 -1.783035 -0.587078 0.469526 0.6881333E-02 0.2986323E-01 0.7818781E-03 0.5744656E+00 -0.1560981E+01 0.5692013E-02 -0.3918219E-02 0.1773794E-02
58 1.543360 -0.560027 -0.601196 0.1029308E-01 0.4398463E-01 0.1580574E-02 0.7630522E+00 -0.1463635E+01 0.8729211E-02 -0.6462266E-02 0.2266945E-02
61 -0.031243 0.000305 2.797475 0.4278270E-02 0.1752780E-01 0.2884488E-03 0.4432677E+00 -0.1643660E+01 0.3245029E-02 -0.2108109E-02 0.1136920E-02
62 0.581716 0.504461 1.746195 0.8129430E-02 0.3383102E-01 0.8517063E-03 0.6694706E+00 -0.1373386E+01 0.6582207E-02 -0.4706658E-02 0.1875549E-02
63 0.550189 1.754162 0.589651 0.7676455E-02 0.3147879E-01 0.7288425E-03 0.6539276E+00 -0.1362016E+01 0.6104166E-02 -0.4338636E-02 0.1765530E-02
64 1.748344 0.570239 0.544723 0.7930654E-02 0.3295829E-01 0.8099080E-03 0.6594220E+00 -0.1375453E+01 0.6398608E-02 -0.4557643E-02 0.1840965E-02
66 1.801400 1.812832 1.824803 0.1185256E-01 0.5802637E-01 0.2279356E-02 0.7317141E+00 -0.1272959E+01 0.1144017E-01 -0.8373757E-02 0.3066418E-02
72 1.167031 -2.121250 1.124304 0.2712586E-01 0.1081897E+00 0.1663211E-01 0.1559791E+01 -0.5398135E+01 0.2506300E-01 -0.2307858E-01 0.1984421E-02
81 -0.635162 0.424874 -1.848456 0.7586533E-02 0.2784564E-01 0.8455394E-03 0.7248725E+00 -0.2150258E+01 0.5481962E-02 -0.4002515E-02 0.1479448E-02
84 -0.593080 1.529433 -0.545935 0.1014965E-01 0.4378094E-01 0.1527935E-02 0.7488812E+00 -0.1436258E+01 0.8662936E-02 -0.6380638E-02 0.2282298E-02
87 1.454745 -1.029406 2.199610 0.2056685E-01 0.7179060E-01 0.6068852E-02 0.1481922E+01 -0.2328320E+01 0.1639793E-01 -0.1484822E-01 0.1549715E-02
90 1.126615 1.129877 -2.101862 0.2706690E-01 0.1077912E+00 0.1674890E-01 0.1559890E+01 -0.6325511E+01 0.2497114E-01 -0.2299447E-01 0.1976667E-02
91 0.888243 2.143011 -1.439820 0.2442732E-01 0.9228425E-01 0.9322569E-02 0.1535602E+01 -0.1990353E+01 0.2128537E-01 -0.1949968E-01 0.1785693E-02
92 -1.035665 2.174953 1.398109 0.2078694E-01 0.7334510E-01 0.6507314E-02 0.1476476E+01 -0.2485840E+01 0.1673636E-01 -0.1513645E-01 0.1599913E-02
94 0.459541 -1.862093 -0.644842 0.7564715E-02 0.2807123E-01 0.8517165E-03 0.7156038E+00 -0.2119464E+01 0.5515534E-02 -0.4013260E-02 0.1502275E-02
97 2.165323 -1.439060 0.908964 0.2423894E-01 0.9149521E-01 0.9427849E-02 0.1528988E+01 -0.2088957E+01 0.2107816E-01 -0.1928253E-01 0.1795639E-02
98 2.198367 1.416850 -1.027825 0.2119660E-01 0.7541205E-01 0.6884807E-02 0.1483484E+01 -0.2497210E+01 0.1723003E-01 -0.1560705E-01 0.1622980E-02
117 -0.944675 1.309296 2.131159 0.2945210E-01 0.1159995E+00 0.1799604E-01 0.1668594E+01 -0.3528227E+01 0.2739810E-01 -0.2579631E-01 0.1601789E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.836775 1.932836 1.899401 0.1229529E-01 0.5184181E-01 0.1346375E-02 0.8706244E+00 -0.8913078E+00 0.1052092E-01 -0.8081380E-02 0.2439536E-02
50 0.025055 -0.015840 2.491568 0.4193570E-02 0.1728433E-01 0.1763206E-03 0.4347775E+00 -0.4183412E+00 0.3193840E-02 -0.2066597E-02 0.1127243E-02
73 1.136816 1.129692 1.124616 0.4371339E-02 0.1785216E-01 0.1128362E-03 0.4511075E+00 -0.1706555E+00 0.3310911E-02 -0.2158783E-02 0.1152128E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 70 1 13 2.509272 2.510541 29
2 53 1 24 1.884236 1.884407 27
3 102 1 33 1.809118 1.809461 23
4 100 1 39 1.841909 1.842364 23
5 123 1 41 1.722712 1.722716 21
6 121 2 5 1.724252 1.724269 20
7 85 3 15 2.365531 2.366828 27
8 118 3 23 1.723893 1.723919 21
9 120 3 25 1.996992 1.997371 24
10 57 3 26 1.723855 1.723872 20
11 86 3 34 2.047715 2.048774 25
12 89 3 40 2.321476 2.322126 28
13 99 4 16 2.490281 2.491178 29
14 56 4 21 1.722383 1.722387 20
15 88 4 22 1.827687 1.828124 23
16 113 4 27 1.930514 1.930866 25
17 114 4 35 1.926454 1.927084 24
18 112 4 38 2.110573 2.111596 25
19 101 5 13 2.362826 2.364077 27
20 59 5 18 1.991050 1.991377 23
21 124 5 28 1.724170 1.724189 20
22 119 5 29 2.307386 2.308093 27
23 55 5 39 2.057611 2.058669 27
24 74 6 8 1.727382 1.727391 22
25 93 6 15 2.488955 2.489945 29
26 108 6 20 2.021386 2.021696 26
27 65 6 27 1.900959 1.901397 23
28 68 6 31 2.069293 2.070126 25
29 67 6 40 1.802541 1.802946 22
30 109 7 9 1.723150 1.723161 22
31 75 7 16 2.525795 2.526859 29
32 110 7 25 1.854265 1.854446 22
33 47 7 32 1.868520 1.868982 23
34 111 7 38 1.808452 1.808775 23
35 77 10 16 2.351335 2.352728 27
36 79 10 17 1.908795 1.909757 26
37 51 10 24 1.948107 1.948350 26
38 76 10 32 2.004421 2.005330 24
39 78 10 35 1.969391 1.970194 25
40 116 10 37 1.713024 1.713039 21
41 71 11 13 2.502586 2.503490 29
42 122 11 19 1.729432 1.729442 20
43 115 11 20 1.853404 1.853776 22
44 105 11 22 2.067286 2.067563 25
45 103 11 29 1.802889 1.803260 22
46 69 11 33 2.098383 2.099280 27
47 107 12 15 2.509081 2.510204 29
48 96 12 18 1.856486 1.856652 23
49 125 12 30 1.724869 1.724873 20
50 95 12 31 1.821826 1.822240 25
51 106 12 34 1.846696 1.847138 22
52 60 13 36 1.604917 1.604970 21
53 49 14 17 2.973937 2.979731 33
54 80 14 23 3.062913 3.103260 33
55 54 14 28 3.061075 3.099750 33
56 104 14 36 1.486103 1.486105 21
57 82 15 36 1.602808 1.602863 23
58 83 16 36 1.604829 1.604870 23
59 43 17 42 0.979967 0.980214 20

Timing

Factor
Cpu 30055.89
System 373.16
Elapsed 31084.39


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