GENERAL INFO

Title: /AsMoW As01Mo07W04O39-3H-iso-14526744
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115733
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo7O39W4
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: -4
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 0.77
System 0.04
Elapsed 2.07

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.05
Elapsed 2.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -351.7305 eV
Kinetic Energy 409.3474 eV
Coulomb (Steric+OrbInt) Energy -125.8563 eV
XC Energy -356.3162 eV
Solvation -18.7015 eV
Total Bonding Energy -443.2572 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079959
Orthogonalized Fragments: 0.00039683866105
SCF: 0.00022557795697

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
1.06185301 -4.17762442 -1.37225063 4.52362127

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.69485012 5.91180519 -6.39797838 7.78063406 11.51266412 2.91421607

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.440367 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.826 40.994 223.919 313.739
Internal Energy (kcal.mol-1): 0.889 0.889 139.134 140.911
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.619 225.581
G (kJ.mol-1 // kcal.mol-1) -42567.1 // -10173.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.095783 -2.644930 2.466074
Mo 2.533316 -2.561579 -0.026151
Mo 2.601949 2.510419 -0.047814
Mo -2.730582 -2.473218 -0.107336
Mo -2.492302 0.103614 2.657449
Mo 2.540515 -0.213986 2.623041
Mo 2.614233 0.135322 -2.609137
As -0.059167 -0.055769 -0.048391
W 0.126232 2.536516 -2.486538
W -0.073031 2.565413 2.514211
W -2.591658 2.488269 0.161992
W -2.550917 -0.080933 -2.580572
O 0.947233 -1.024545 0.928875
O -1.086802 -0.983043 -1.013902
O 0.958172 0.938186 -0.995647
O -0.968234 0.970473 0.987783
O -3.035319 -1.143139 1.215261
O 3.099772 -1.109402 -1.125446
O -3.012872 1.099829 -1.120389
O 3.000211 1.199910 1.208406
O 1.385618 -1.255177 -3.088305
O 1.129807 1.203375 2.981079
O -1.134256 1.071436 -3.026900
O -1.154335 -1.141846 3.043775
O -1.176914 2.934526 -1.166930
O -1.196401 -2.998695 1.171847
O 1.116721 3.064033 1.099797
O 1.245510 -3.087197 -1.148567
O 3.419394 -1.458169 1.589218
O -3.546337 -1.502299 -1.490576
O 3.434052 1.534735 -1.495192
O -3.439362 1.491912 1.542303
O 1.440038 -1.485777 3.467842
O 1.523176 1.473538 -3.436587
O -1.524843 1.581364 3.427305
O -1.894643 -1.626331 -3.531435
O -1.642516 -3.546132 -1.372472
O -1.539516 3.413984 1.480333
O 1.565808 -3.411862 1.570343
O 1.521915 3.386094 -1.542692
O -0.225511 -3.804911 3.700377
O 3.876306 -0.080317 -3.761585
O -0.209774 3.709721 -3.716568
O 0.228919 3.796318 3.697279
O 3.807610 -3.721757 -0.201751
O 3.768192 3.742004 0.250913
O -3.791886 3.686153 -0.193855
O -3.946341 -3.632638 0.275517
O -3.776956 0.380390 -3.715368
O -3.691832 -0.194695 3.856988
O 3.691338 0.178548 3.846108
H -1.610636 -2.371169 -2.939128
H -0.671241 -3.413908 -1.217566
H 1.178562 -1.963658 -2.405017

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 82
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.095783 -2.644930 2.466074 0.1240648E+06
2 2.533316 -2.561579 -0.026151 0.1240648E+06
3 2.601949 2.510419 -0.047814 0.1240649E+06
4 -2.730582 -2.473218 -0.107336 0.1240649E+06
5 -2.492302 0.103614 2.657449 0.1240648E+06
6 2.540515 -0.213986 2.623041 0.1240649E+06
7 2.614233 0.135322 -2.609137 0.1240649E+06
8 -0.059167 -0.055769 -0.048391 0.4276081E+05
9 0.126232 2.536516 -2.486538 0.4361414E+07
10 -0.073031 2.565413 2.514211 0.4361414E+07
11 -2.591658 2.488269 0.161992 0.4361414E+07
12 -2.550917 -0.080933 -2.580572 0.4361414E+07
13 0.947233 -1.024545 0.928875 0.3190348E+03
14 -1.086802 -0.983043 -1.013902 0.3190767E+03
15 0.958172 0.938186 -0.995647 0.3190174E+03
16 -0.968234 0.970473 0.987783 0.3189945E+03
17 -3.035319 -1.143139 1.215261 0.3190161E+03
18 3.099772 -1.109402 -1.125446 0.3190015E+03
19 -3.012872 1.099829 -1.120389 0.3188686E+03
20 3.000211 1.199910 1.208406 0.3190515E+03
21 1.385618 -1.255177 -3.088305 0.3188205E+03
22 1.129807 1.203375 2.981079 0.3189527E+03
23 -1.134256 1.071436 -3.026900 0.3188865E+03
24 -1.154335 -1.141846 3.043775 0.3190541E+03
25 -1.176914 2.934526 -1.166930 0.3188743E+03
26 -1.196401 -2.998695 1.171847 0.3190501E+03
27 1.116721 3.064033 1.099797 0.3189391E+03
28 1.245510 -3.087197 -1.148567 0.3193057E+03
29 3.419394 -1.458169 1.589218 0.3191767E+03
30 -3.546337 -1.502299 -1.490576 0.3190759E+03
31 3.434052 1.534735 -1.495192 0.3191044E+03
32 -3.439362 1.491912 1.542303 0.3190353E+03
33 1.440038 -1.485777 3.467842 0.3191129E+03
34 1.523176 1.473538 -3.436587 0.3190548E+03
35 -1.524843 1.581364 3.427305 0.3190420E+03
36 -1.894643 -1.626331 -3.531435 0.3187451E+03
37 -1.642516 -3.546132 -1.372472 0.3188013E+03
38 -1.539516 3.413984 1.480333 0.3189789E+03
39 1.565808 -3.411862 1.570343 0.3191145E+03
40 1.521915 3.386094 -1.542692 0.3190472E+03
41 -0.225511 -3.804911 3.700377 0.3194989E+03
42 3.876306 -0.080317 -3.761585 0.3194959E+03
43 -0.209774 3.709721 -3.716568 0.3193656E+03
44 0.228919 3.796318 3.697279 0.3193535E+03
45 3.807610 -3.721757 -0.201751 0.3194593E+03
46 3.768192 3.742004 0.250913 0.3195009E+03
47 -3.791886 3.686153 -0.193855 0.3193594E+03
48 -3.946341 -3.632638 0.275517 0.3194998E+03
49 -3.776956 0.380390 -3.715368 0.3193583E+03
50 -3.691832 -0.194695 3.856988 0.3195008E+03
51 3.691338 0.178548 3.846108 0.3194899E+03
52 -1.610636 -2.371169 -2.939128 0.4455951E+00
53 -0.671241 -3.413908 -1.217566 0.4479958E+00
54 1.178562 -1.963658 -2.405017 0.4321580E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.294651 -1.236147 -1.210092 0.2841864E-01 0.1167851E+00 0.1989527E-01 0.1561582E+01 -0.8017968E+01 0.2706290E-01 -0.2492954E-01 0.2133360E-02
56 -0.630720 -1.674939 0.497755 0.8811317E-02 0.3356924E-01 0.9699303E-03 0.7716250E+00 -0.1541317E+01 0.6674160E-02 -0.4956009E-02 0.1718151E-02
58 -2.234298 -2.202216 -2.040010 0.1102693E-01 0.4892028E-01 0.1591763E-02 0.7695116E+00 -0.1265008E+01 0.9721911E-02 -0.7213751E-02 0.2508160E-02
61 -2.169512 1.044159 1.434872 0.2685085E-01 0.1050224E+00 0.1394388E-01 0.1579773E+01 -0.2789656E+01 0.2441672E-01 -0.2257783E-01 0.1838887E-02
62 0.080865 -2.961099 0.064883 0.4726033E-02 0.1849141E-01 0.4045668E-03 0.4959879E+00 -0.3628112E+01 0.3464048E-02 -0.2305244E-02 0.1158804E-02
64 -1.539781 -2.039079 -1.932762 0.1090599E-01 0.4816145E-01 0.1587339E-02 0.7674001E+00 -0.1287363E+01 0.9566871E-02 -0.7093379E-02 0.2473492E-02
67 0.177653 2.903787 -0.221795 0.5711231E-02 0.2370595E-01 0.6110786E-03 0.5304428E+00 -0.2384574E+01 0.4474936E-02 -0.3023384E-02 0.1451552E-02
70 -1.767513 -1.741981 1.786334 0.1174765E-01 0.5825011E-01 0.2267967E-02 0.7181826E+00 -0.1253502E+01 0.1145144E-01 -0.8340361E-02 0.3111084E-02
71 -1.749080 1.672987 -1.758315 0.1214153E-01 0.6020551E-01 0.2423627E-02 0.7341186E+00 -0.1258369E+01 0.1187584E-01 -0.8700292E-02 0.3175543E-02
72 -1.159028 2.169882 1.292122 0.2917996E-01 0.1174816E+00 0.1955699E-01 0.1622249E+01 -0.5234563E+01 0.2752129E-01 -0.2567218E-01 0.1849117E-02
77 -2.935849 0.161734 0.233473 0.5583848E-02 0.2323809E-01 0.5786699E-03 0.5211572E+00 -0.2279084E+01 0.4377627E-02 -0.2945732E-02 0.1431895E-02
78 -2.923453 -0.187421 -0.121261 0.5643707E-02 0.2340506E-01 0.6168734E-03 0.5267172E+00 -0.3064947E+01 0.4414503E-02 -0.2977742E-02 0.1436761E-02
87 -1.687770 0.555101 -0.480831 0.9904114E-02 0.3849346E-01 0.1223946E-02 0.8176842E+00 -0.1487501E+01 0.7727056E-02 -0.5830746E-02 0.1896309E-02
89 0.515964 1.686715 0.477301 0.8105580E-02 0.3188008E-01 0.7787696E-03 0.7069693E+00 -0.1402428E+01 0.6252440E-02 -0.4534860E-02 0.1717580E-02
91 1.669916 0.505197 0.549346 0.7426072E-02 0.2883833E-01 0.6593352E-03 0.6754217E+00 -0.1437821E+01 0.5617973E-02 -0.4026364E-02 0.1591609E-02
92 -1.713958 -0.522122 0.573177 0.8724477E-02 0.3324435E-01 0.9325147E-03 0.7664096E+00 -0.1514057E+01 0.6602342E-02 -0.4893596E-02 0.1708746E-02
96 -0.562946 1.611747 -0.537771 0.9321555E-02 0.3626876E-01 0.1060028E-02 0.7844423E+00 -0.1455982E+01 0.7230242E-02 -0.5393293E-02 0.1836949E-02
99 -0.536487 -0.563977 1.673434 0.8335662E-02 0.3233269E-01 0.8386858E-03 0.7303620E+00 -0.1450930E+01 0.6372722E-02 -0.4662271E-02 0.1710451E-02
101 -0.549949 0.516957 -1.671949 0.9563663E-02 0.3746028E-01 0.1156433E-02 0.7926521E+00 -0.1484401E+01 0.7480587E-02 -0.5596104E-02 0.1884483E-02
102 -0.312923 -1.281986 -2.688394 0.3580993E-02 0.1408599E-01 0.1553979E-03 0.4100450E+00 -0.1385563E+01 0.2588327E-02 -0.1655157E-02 0.9331705E-03
105 -1.317113 1.150054 2.188762 0.2749315E-01 0.1104509E+00 0.1725118E-01 0.1562493E+01 -0.5357542E+01 0.2559926E-01 -0.2358580E-01 0.2013462E-02
106 0.483702 -0.789650 -1.762675 0.5761295E-02 0.2241845E-01 0.4891795E-03 0.5691251E+00 -0.1785098E+01 0.4268030E-02 -0.2931446E-02 0.1336583E-02
108 -0.220825 2.906327 0.163525 0.5700374E-02 0.2371192E-01 0.5999976E-03 0.5286302E+00 -0.2248856E+01 0.4474272E-02 -0.3020564E-02 0.1453709E-02
111 0.160468 -0.146765 2.948799 0.5165832E-02 0.2120176E-01 0.4790625E-03 0.5017358E+00 -0.2198335E+01 0.3976863E-02 -0.2653286E-02 0.1323576E-02
114 0.381766 -1.779684 -0.743596 0.6885004E-02 0.2625977E-01 0.7093976E-03 0.6538767E+00 -0.1951027E+01 0.5092073E-02 -0.3619202E-02 0.1472870E-02
115 2.177934 -1.415473 1.042111 0.2462683E-01 0.9579046E-01 0.1166553E-01 0.1499587E+01 -0.2850104E+01 0.2195033E-01 -0.1995305E-01 0.1997283E-02
116 2.174520 1.169818 -1.275908 0.2554193E-01 0.1039073E+00 0.1621780E-01 0.1469118E+01 -0.2325343E+02 0.2367838E-01 -0.2137994E-01 0.2298436E-02
125 -0.172710 -2.303276 -1.102351 0.6790364E-02 0.2647853E-01 0.6965369E-03 0.6336865E+00 -0.1804234E+01 0.5112217E-02 -0.3604801E-02 0.1507415E-02
132 1.693520 -0.536088 -0.554642 0.8185596E-02 0.3187693E-01 0.7936957E-03 0.7187102E+00 -0.1421989E+01 0.6267417E-02 -0.4565601E-02 0.1701816E-02
133 0.555691 0.465652 1.659130 0.8072700E-02 0.3167171E-01 0.7965905E-03 0.7068160E+00 -0.1440745E+01 0.6211372E-02 -0.4504815E-02 0.1706556E-02
135 1.457120 2.128181 -1.002704 0.2608946E-01 0.1016842E+00 0.1200341E-01 0.1555254E+01 -0.2244345E+01 0.2353673E-01 -0.2165242E-01 0.1884318E-02
137 1.393373 1.035541 -2.180557 0.2761924E-01 0.1111282E+00 0.1643738E-01 0.1564859E+01 -0.3515241E+01 0.2576720E-01 -0.2375235E-01 0.2014853E-02
138 1.732377 1.802315 1.732161 0.1219925E-01 0.6054467E-01 0.2481679E-02 0.7357987E+00 -0.1276159E+01 0.1194697E-01 -0.8757781E-02 0.3189194E-02
142 1.155510 -1.282658 2.169834 0.2493859E-01 0.9919403E-01 0.1430317E-01 0.1478816E+01 -0.7980203E+01 0.2264441E-01 -0.2049031E-01 0.2154097E-02
143 0.342501 -1.600479 -1.622054 0.5653423E-02 0.2212753E-01 0.4855325E-03 0.5587265E+00 -0.1837422E+01 0.4203057E-02 -0.2874231E-02 0.1328826E-02
148 2.972875 -0.147442 0.232125 0.4987317E-02 0.2041458E-01 0.4445229E-03 0.4914180E+00 -0.2219088E+01 0.3820434E-02 -0.2537223E-02 0.1283211E-02
153 1.926372 -1.786756 -1.722353 0.1424204E-01 0.6654785E-01 0.3466891E-02 0.8664948E+00 -0.1426225E+01 0.1349395E-01 -0.1035094E-01 0.3143014E-02
158 1.993858 -1.995585 2.024241 0.1169248E-01 0.5340439E-01 0.1613687E-02 0.7772256E+00 -0.1096934E+01 0.1063020E-01 -0.7909304E-02 0.2720897E-02
161 2.965306 0.164709 -0.088134 0.5070280E-02 0.2073164E-01 0.5256025E-03 0.4973928E+00 -0.5501339E+01 0.3884930E-02 -0.2586950E-02 0.1297980E-02
180 1.416053 -2.204774 1.015347 0.2714931E-01 0.1074852E+00 0.1480744E-01 0.1572278E+01 -0.2927053E+01 0.2495571E-01 -0.2304014E-01 0.1915575E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.249399 -1.410763 -3.243212 0.4176775E-02 0.1586378E-01 0.4327836E-03 0.4705527E+00 0.7195595E-01 0.2954995E-02 -0.1944044E-02 0.1010951E-02
59 -1.701334 0.528403 1.787582 0.4237792E-01 0.1749586E+00 0.7202874E-01 0.2028822E+01 0.9994105E-02 0.4394976E-01 -0.4415987E-01 -0.2101095E-03
60 -1.781692 -0.519940 -1.753827 0.5530383E-01 0.2217736E+00 0.1292475E+00 0.2494377E+01 0.1833608E-01 0.6001172E-01 -0.6458004E-01 -0.4568320E-02
63 -3.142722 -1.948541 -0.842706 0.1585906E+00 0.6192455E+00 0.1328215E+01 0.5170663E+01 0.8947277E-01 0.2366205E+00 -0.3184296E+00 -0.8180913E-01
65 -1.872521 -1.692300 -0.545747 0.4464556E-01 0.1831514E+00 0.8106817E-01 0.2113976E+01 0.1455477E-01 0.4665763E-01 -0.4752742E-01 -0.8697864E-03
66 -3.240825 3.136362 -0.029779 0.2470065E+00 0.9087100E+00 0.3308905E+01 0.7373979E+01 0.1586762E-02 0.4306520E+00 -0.6341265E+00 -0.2034745E+00
68 -3.380092 -3.093734 0.096513 0.2358185E+00 0.8580030E+00 0.2974248E+01 0.7229156E+01 0.1374200E-02 0.4014437E+00 -0.5883867E+00 -0.1869430E+00
69 -3.058500 -0.829507 -1.992578 0.1103278E+00 0.4223361E+00 0.5980561E+00 0.4140917E+01 0.1069749E-02 0.1432585E+00 -0.1809329E+00 -0.3767444E-01
73 -3.026922 1.945551 0.898060 0.1590824E+00 0.6201187E+00 0.1353680E+01 0.5190095E+01 0.5224720E-01 0.2374562E+00 -0.3198828E+00 -0.8242656E-01
74 -2.870167 -1.768623 0.595731 0.1452250E+00 0.6037668E+00 0.1157681E+01 0.4579446E+01 0.2610896E-01 0.2158327E+00 -0.2807237E+00 -0.6489099E-01
76 -2.799729 1.745169 -0.520582 0.1404726E+00 0.5943480E+00 0.1113307E+01 0.4401071E+01 0.1460757E-01 0.2080483E+00 -0.2675097E+00 -0.5946133E-01
80 -2.761617 -0.550320 1.891977 0.1189535E+00 0.4931457E+00 0.7527579E+00 0.4020376E+01 0.9726484E-02 0.1648006E+00 -0.2063148E+00 -0.4151417E-01
81 -3.214299 0.167440 -3.194185 0.2465125E+00 0.9178646E+00 0.3324267E+01 0.7276112E+01 0.3813621E-02 0.4312476E+00 -0.6330291E+00 -0.2017815E+00
82 -3.134087 -0.054994 3.298705 0.2364511E+00 0.8494134E+00 0.2961574E+01 0.7334934E+01 0.3315788E-02 0.4011685E+00 -0.5899837E+00 -0.1888152E+00
83 -2.783618 0.545387 -1.798940 0.1419310E+00 0.6014037E+00 0.1145536E+01 0.4424956E+01 0.2643363E-02 0.2111166E+00 -0.2718824E+00 -0.6076573E-01
84 -2.970022 0.832097 2.056447 0.1124970E+00 0.4386711E+00 0.6235151E+00 0.4118218E+01 0.3018703E-01 0.1483845E+00 -0.1871012E+00 -0.3871671E-01
85 -2.131170 -3.022191 -0.758300 0.1258591E+00 0.4510214E+00 0.7529006E+00 0.4829371E+01 0.1149806E+00 0.1659265E+00 -0.2190976E+00 -0.5317111E-01
86 -1.922177 -2.732585 0.561021 0.9685464E-01 0.3973988E+00 0.4736953E+00 0.3542044E+01 0.1607935E-01 0.1248833E+00 -0.1504169E+00 -0.2553360E-01
88 -1.743344 1.692458 0.563151 0.5014077E-01 0.2018808E+00 0.1013342E+00 0.2327215E+01 0.1359296E-01 0.5322263E-01 -0.5597506E-01 -0.2752431E-02
90 -1.651987 -2.753338 -2.370448 0.2580802E-01 0.8025633E-01 0.2444885E-01 0.1935197E+01 0.3377007E-01 0.1984738E-01 -0.1963068E-01 0.2167023E-03
93 -2.196855 -0.916047 -3.056346 0.1503820E+00 0.5708835E+00 0.1186997E+01 0.5133247E+01 0.1259335E+00 0.2172508E+00 -0.2917808E+00 -0.7452996E-01
94 -1.837739 2.710251 -0.540731 0.1225511E+00 0.5155454E+00 0.8235244E+00 0.4041489E+01 0.1229316E-01 0.1727397E+00 -0.2165930E+00 -0.4385334E-01
95 -2.018522 2.964753 0.862751 0.1500939E+00 0.5908812E+00 0.1201991E+01 0.4943692E+01 0.4421049E-01 0.2201941E+00 -0.2926680E+00 -0.7247384E-01
98 -1.781343 -0.560719 2.840999 0.1580179E+00 0.6556592E+00 0.1386341E+01 0.4854138E+01 0.3566714E-01 0.2418874E+00 -0.3198600E+00 -0.7797258E-01
100 -1.791394 0.536868 -2.802752 0.1631075E+00 0.6788751E+00 0.1515345E+01 0.4942496E+01 0.1871725E-01 0.2529516E+00 -0.3361844E+00 -0.8323279E-01
104 -0.889434 -3.441548 -1.250288 0.3248237E+00 -0.1689115E+01 0.5892472E+01 -0.6261815E+01 0.5036899E-02 0.1591860E+00 -0.7406508E+00 -0.5814648E+00
109 -0.850739 2.996265 1.954532 0.1288805E+00 0.5080400E+00 0.8608761E+00 0.4460266E+01 0.2434950E-01 0.1790897E+00 -0.2311694E+00 -0.5207972E-01
110 -0.559798 -0.500028 -0.513976 0.1904068E+00 0.5206578E+00 0.1411108E+01 0.8340617E+01 0.2010576E-01 0.2677183E+00 -0.4052721E+00 -0.1375538E+00
113 0.424306 -0.523334 0.422454 0.1834616E+00 0.4906553E+00 0.1291516E+01 0.8319144E+01 0.1949736E-02 0.2518522E+00 -0.3810406E+00 -0.1291884E+00
118 0.509510 -1.799070 1.665367 0.4543625E-01 0.1880239E+00 0.8542348E-01 0.2120334E+01 0.1912094E-01 0.4794870E-01 -0.4889144E-01 -0.9427398E-03
119 -0.495978 0.438293 0.449643 0.1775285E+00 0.4712447E+00 0.1191606E+01 0.8199994E+01 0.5412166E-02 0.2395493E+00 -0.3612874E+00 -0.1217381E+00
120 -0.540516 1.756767 -2.758547 0.1179642E+00 0.4962684E+00 0.7563279E+00 0.3939855E+01 0.1415940E-01 0.1641791E+00 -0.2042912E+00 -0.4011204E-01
121 -0.512673 1.731635 1.713902 0.4846492E-01 0.1946059E+00 0.9368783E-01 0.2281234E+01 0.1733682E-01 0.5093187E-01 -0.5321228E-01 -0.2280407E-02
123 -0.594107 -2.811074 1.779132 0.1600736E+00 0.6643873E+00 0.1424355E+01 0.4894686E+01 0.3582581E-01 0.2462298E+00 -0.3263629E+00 -0.8013303E-01
124 -0.075077 -3.264611 3.126459 0.2353122E+00 0.8533970E+00 0.2952707E+01 0.7242185E+01 0.3623173E-02 0.3997519E+00 -0.5861546E+00 -0.1864027E+00
126 -0.556639 -1.849173 2.754704 0.1036300E+00 0.4263826E+00 0.5521660E+00 0.3695070E+01 0.1393074E-01 0.1367102E+00 -0.1668247E+00 -0.3011451E-01
127 -0.844015 2.032526 2.980471 0.1312515E+00 0.5166970E+00 0.8977981E+00 0.4520828E+01 0.2952727E-01 0.1834452E+00 -0.2377162E+00 -0.5427100E-01
128 -0.570387 2.731642 -1.779242 0.1557604E+00 0.6571424E+00 0.1384521E+01 0.4728413E+01 0.1741482E-01 0.2389921E+00 -0.3136986E+00 -0.7470649E-01
129 -0.054519 3.170815 -3.152141 0.2468942E+00 0.9151997E+00 0.3325966E+01 0.7316143E+01 0.1913897E-02 0.4315221E+00 -0.6342443E+00 -0.2027222E+00
130 -0.017826 2.910665 -0.035908 0.5777694E-02 0.2315182E-01 0.7633469E-03 0.5537140E+00 0.2070030E+01 0.4392783E-02 -0.2997609E-02 0.1395173E-02
134 0.001621 -3.286364 -1.198171 0.2356775E-01 0.7974807E-01 0.2288101E-01 0.1674005E+01 0.6887828E-02 0.1885379E-01 -0.1777056E-01 0.1083229E-02
136 0.529540 1.696782 -1.705698 0.5412114E-01 0.2178462E+00 0.1220018E+00 0.2449485E+01 0.1248337E-01 0.5854149E-01 -0.6262143E-01 -0.4079939E-02
139 0.569927 1.832579 2.748079 0.1650004E+00 0.6906370E+00 0.1559293E+01 0.4952660E+01 0.1751998E-01 0.2576266E+00 -0.3425939E+00 -0.8496735E-01
140 0.137632 -1.986963 -1.040305 0.7270941E-02 0.2766567E-01 0.1209094E-02 0.6797089E+00 0.6773467E+00 0.5394471E-02 -0.3872523E-02 0.1521948E-02
141 0.800941 -2.022296 2.972140 0.1067937E+00 0.4124622E+00 0.5530115E+00 0.4016104E+01 0.2255186E-01 0.1377642E+00 -0.1724128E+00 -0.3464862E-01
144 0.252905 -1.167331 -1.913073 0.6167296E-02 0.2431206E-01 0.8927156E-03 0.5878718E+00 0.3189878E+00 0.4647526E-02 -0.3217037E-02 0.1430489E-02
145 0.562600 2.814556 1.756621 0.1495970E+00 0.6226142E+00 0.1258894E+01 0.4665864E+01 0.1330500E-01 0.2248121E+00 -0.2939706E+00 -0.6915854E-01
146 0.872893 2.973072 -1.972425 0.1650232E+00 0.6467345E+00 0.1470695E+01 0.5290079E+01 0.6251652E-01 0.2503423E+00 -0.3390009E+00 -0.8865865E-01
149 0.875730 -3.031427 1.980820 0.1563390E+00 0.6021551E+00 0.1272299E+01 0.5192189E+01 0.7359537E-01 0.2306301E+00 -0.3107215E+00 -0.8009136E-01
150 1.795472 0.529598 2.793993 0.1048116E+00 0.4406751E+00 0.5771669E+00 0.3643427E+01 0.1305333E-01 0.1403445E+00 -0.1705202E+00 -0.3017573E-01
151 1.745980 1.694545 -0.514416 0.3819126E-01 0.1560599E+00 0.5578834E-01 0.1912472E+01 0.1164097E-01 0.3844583E-01 -0.3787668E-01 0.5691508E-03
152 0.863088 1.959410 -2.973190 0.1253133E+00 0.4910984E+00 0.8074964E+00 0.4403248E+01 0.2410851E-01 0.1719509E+00 -0.2211272E+00 -0.4917630E-01
154 1.707572 -1.759374 0.442540 0.4386000E-01 0.1781978E+00 0.7767042E-01 0.2109398E+01 0.1034698E-01 0.4536173E-01 -0.4617400E-01 -0.8122702E-03
155 1.945971 -0.887315 3.052175 0.1568339E+00 0.6056394E+00 0.1287843E+01 0.5189583E+01 0.6360802E-01 0.2318989E+00 -0.3123879E+00 -0.8048905E-01
156 1.966880 -0.609046 -2.829023 0.1455033E+00 0.5529546E+00 0.1090002E+01 0.5016240E+01 0.1174647E+00 0.2077321E+00 -0.2772256E+00 -0.6949348E-01
157 1.711070 -0.607401 1.741958 0.3795686E-01 0.1577123E+00 0.5594295E-01 0.1873117E+01 0.2988942E-01 0.3859427E-01 -0.3776048E-01 0.8337936E-03
160 2.794534 1.811597 0.619192 0.1614881E+00 0.6781538E+00 0.1467311E+01 0.4866155E+01 0.3683604E-01 0.2505257E+00 -0.3315129E+00 -0.8098723E-01
162 2.025759 0.843503 -3.026136 0.1443487E+00 0.5653372E+00 0.1087454E+01 0.4841651E+01 0.6086600E-01 0.2082714E+00 -0.2752086E+00 -0.6693713E-01
163 2.016498 -2.986175 0.813978 0.1036105E+00 0.3982135E+00 0.5196298E+00 0.3955212E+01 0.2182584E-01 0.1319947E+00 -0.1644360E+00 -0.3244133E-01
164 2.849146 -0.521790 -1.824796 0.1155324E+00 0.4645240E+00 0.6824656E+00 0.4065477E+01 0.1595203E-01 0.1561087E+00 -0.1960863E+00 -0.3997765E-01
165 2.992193 -0.873235 2.061303 0.1744356E+00 0.6715832E+00 0.1618140E+01 0.5587771E+01 0.6397111E-01 0.2682911E+00 -0.3686864E+00 -0.1003953E+00
166 3.214519 -3.182409 -0.118472 0.2306012E+00 0.8373462E+00 0.2827436E+01 0.7136369E+01 0.9091814E-02 0.3885415E+00 -0.5677465E+00 -0.1792050E+00
167 2.977429 -1.974063 0.819548 0.8171001E-01 0.3230102E+00 0.3129798E+00 0.3282381E+01 0.3153849E-02 0.9801182E-01 -0.1152711E+00 -0.1725926E-01
168 2.815565 -1.789930 -0.609313 0.1438846E+00 0.5879482E+00 0.1119468E+01 0.4630538E+01 0.1572657E-01 0.2114295E+00 -0.2758720E+00 -0.6444250E-01
169 3.020433 1.984195 -0.814394 0.1379974E+00 0.5379038E+00 0.9824469E+00 0.4720922E+01 0.4661594E-01 0.1954591E+00 -0.2564421E+00 -0.6098309E-01
170 1.814039 2.784850 0.557695 0.1265572E+00 0.5257636E+00 0.8604908E+00 0.4181197E+01 0.2934935E-02 0.1792240E+00 -0.2270071E+00 -0.4778309E-01
171 3.225645 3.169475 0.110992 0.2366632E+00 0.8438965E+00 0.2951373E+01 0.7393925E+01 0.2871868E-02 0.4006372E+00 -0.5903003E+00 -0.1896631E+00
172 2.966973 0.094403 -0.014599 0.5073453E-02 0.2039101E-01 0.5634138E-03 0.5062292E+00 0.5096283E+01 0.3828607E-02 -0.2559461E-02 0.1269146E-02
173 1.753253 0.527895 -1.771249 0.3950034E-01 0.1634942E+00 0.6109024E-01 0.1930985E+01 0.2311130E-01 0.4040340E-01 -0.3993326E-01 0.4701481E-03
174 3.155913 -0.004213 3.276910 0.2350955E+00 0.8419175E+00 0.2917329E+01 0.7329666E+01 0.3606191E-02 0.3974435E+00 -0.5844076E+00 -0.1869641E+00
175 3.289370 0.020358 -3.225440 0.2363803E+00 0.8445104E+00 0.2946540E+01 0.7373838E+01 0.1490589E-02 0.4002219E+00 -0.5893161E+00 -0.1890943E+00
176 3.028254 0.869204 -2.007389 0.1263400E+00 0.5048271E+00 0.8271377E+00 0.4342154E+01 0.3587762E-01 0.1754727E+00 -0.2247387E+00 -0.4926595E-01
177 -2.931829 -0.055373 0.013122 0.5664578E-02 0.2290936E-01 0.7191322E-03 0.5414348E+00 0.2868917E+01 0.4335057E-02 -0.2942774E-02 0.1392283E-02
178 -1.969930 0.885226 3.043045 0.1402098E+00 0.5479566E+00 0.1015450E+01 0.4758801E+01 0.5880006E-01 0.1999768E+00 -0.2629644E+00 -0.6298763E-01
179 -1.673541 -2.202318 -3.070478 0.3216274E+00 -0.1649452E+01 0.5774579E+01 -0.6307566E+01 0.1864008E-02 0.1585925E+00 -0.7295480E+00 -0.5709555E+00
181 0.089494 3.231305 3.154341 0.2463403E+00 0.9027994E+00 0.3280924E+01 0.7388922E+01 0.2947941E-02 0.4284130E+00 -0.6311261E+00 -0.2027131E+00
182 0.428650 0.423082 -0.505647 0.1815967E+00 0.4867378E+00 0.1264304E+01 0.8244508E+01 0.3817031E-02 0.2483277E+00 -0.3749710E+00 -0.1266433E+00
183 1.222729 -2.324043 -1.976068 0.4638821E-01 0.1259629E+00 0.8979681E-01 0.3276295E+01 0.1470474E-01 0.3818931E-01 -0.4488789E-01 -0.6698579E-02
184 1.842381 -2.835945 -0.620624 0.2001446E+00 0.7632010E+00 0.2157805E+01 0.6183210E+01 0.3864338E-02 0.3238265E+00 -0.4568528E+00 -0.1330263E+00
185 2.019882 2.950257 -0.829794 0.1059122E+00 0.4128664E+00 0.5472538E+00 0.3957127E+01 0.1893183E-01 0.1368846E+00 -0.1705526E+00 -0.3366800E-01
186 2.763966 0.527249 1.877000 0.9969779E-01 0.4124621E+00 0.5110791E+00 0.3581280E+01 0.1508793E-01 0.1302913E+00 -0.1574670E+00 -0.2717575E-01
187 1.225444 -1.803062 -2.556715 0.3085764E+00 -0.1537802E+01 0.5258581E+01 -0.6314182E+01 0.4736537E-02 0.1482814E+00 -0.6810134E+00 -0.5327320E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
75 -1.927827 -1.988827 -1.893301 0.1030200E-01 0.4640220E-01 0.8548314E-03 0.7243424E+00 -0.6009321E+00 0.9134161E-02 -0.6667773E-02 0.2466388E-02
79 -2.359290 0.018562 0.097810 0.4911434E-02 0.2023757E-01 0.1981351E-03 0.4832094E+00 -0.3589065E+00 0.3780386E-02 -0.2501380E-02 0.1279007E-02
97 -1.150801 -1.113575 1.144573 0.5087213E-02 0.1965138E-01 0.1406081E-03 0.5276589E+00 -0.1238019E+00 0.3707281E-02 -0.2501717E-02 0.1205564E-02
103 -1.135712 1.093828 -1.130075 0.5646502E-02 0.2213250E-01 0.1772149E-03 0.5574619E+00 -0.1980264E+00 0.4202834E-02 -0.2872544E-02 0.1330291E-02
107 -0.095848 -2.390950 -0.156179 0.3981283E-02 0.1579865E-01 0.1098191E-03 0.4362126E+00 -0.3879442E+00 0.2920257E-02 -0.1890852E-02 0.1029406E-02
112 0.055094 -0.057451 2.318793 0.4434180E-02 0.1808395E-01 0.1518265E-03 0.4560461E+00 -0.4191588E+00 0.3357622E-02 -0.2194256E-02 0.1163366E-02
117 1.007388 -1.156794 -1.227829 0.4429709E-02 0.1702541E-01 0.1373612E-03 0.4835864E+00 -0.5516886E+00 0.3180621E-02 -0.2104889E-02 0.1075732E-02
122 0.003408 2.278936 -0.015416 0.4819671E-02 0.1972485E-01 0.1751405E-03 0.4804282E+00 -0.2845638E+00 0.3682323E-02 -0.2433435E-02 0.1248888E-02
131 1.111399 1.075977 1.069973 0.4626239E-02 0.1806519E-01 0.1216726E-03 0.4899489E+00 -0.2837512E+00 0.3379657E-02 -0.2243017E-02 0.1136640E-02
147 2.325602 0.010589 0.044807 0.4208247E-02 0.1707592E-01 0.1333281E-03 0.4426541E+00 -0.3482258E+00 0.3160933E-02 -0.2052887E-02 0.1108046E-02
159 1.933092 -1.937444 1.955845 0.1167629E-01 0.5297427E-01 0.1339340E-02 0.7817290E+00 -0.8730583E+00 0.1055453E-01 -0.7865483E-02 0.2689042E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 118 1 13 2.390312 2.392120 28
2 126 1 24 2.038577 2.039065 26
3 123 1 26 1.862770 1.863435 26
4 141 1 33 2.038185 2.038960 27
5 149 1 39 1.884540 1.885219 26
6 124 1 41 1.724033 1.724052 23
7 113 2 13 1.704821 1.704833 23
8 110 2 14 1.687626 1.687680 23
9 182 2 15 1.708865 1.708878 22
10 119 2 16 1.718497 1.718502 22
11 136 3 15 2.338704 2.340382 30
12 120 3 23 2.006809 2.007143 25
13 128 3 25 1.896830 1.897259 29
14 152 3 34 1.995988 1.996650 26
15 146 3 40 1.886945 1.887477 29
16 129 3 43 1.732710 1.732720 25
17 121 4 16 2.382269 2.384008 32
18 139 4 22 1.876149 1.876557 28
19 145 4 27 1.914341 1.914785 28
20 127 4 35 1.977334 1.977940 27
21 109 4 38 1.984832 1.985502 26
22 181 4 44 1.733768 1.733775 24
23 154 5 13 2.406285 2.407924 29
24 168 5 18 1.907391 1.907931 25
25 184 5 28 1.787326 1.787508 24
26 167 5 29 2.147573 2.148422 26
27 163 5 39 2.051304 2.052030 25
28 166 5 45 1.732245 1.732273 24
29 151 6 15 2.464205 2.465801 29
30 160 6 20 1.858531 1.859054 25
31 170 6 27 1.956886 1.957429 30
32 169 6 31 1.933716 1.934522 26
33 185 6 40 2.041553 2.042365 29
34 171 6 46 1.722254 1.722267 24
35 88 7 16 2.370895 2.372557 28
36 76 7 19 1.936411 1.936854 28
37 94 7 25 1.991653 1.992000 26
38 73 7 32 1.901732 1.902293 27
39 95 7 38 1.924051 1.924655 26
40 66 7 47 1.732657 1.732662 22
41 65 8 14 2.396768 2.398986 30
42 74 8 17 1.900326 1.901075 27
43 86 8 26 2.065465 2.065969 25
44 63 8 30 1.876564 1.877233 25
45 85 8 37 1.983835 1.985455 26
46 68 8 48 1.723050 1.723072 23
47 60 9 14 2.326347 2.328246 30
48 83 9 19 1.933840 1.934220 27
49 100 9 23 1.879917 1.880290 27
50 69 9 30 2.049204 2.049771 27
51 93 9 36 1.929532 1.930997 25
52 81 9 49 1.733134 1.733142 23
53 59 10 16 2.421160 2.422601 29
54 80 10 17 1.982212 1.982847 27
55 98 10 24 1.868308 1.868955 25
56 84 10 32 2.016890 2.017757 26
57 178 10 35 1.926760 1.927526 29
58 82 10 50 1.722427 1.722443 24
59 157 11 13 2.462875 2.464672 29
60 186 11 20 2.052222 2.052795 28
61 150 11 22 2.031551 2.032174 26
62 165 11 29 1.840980 1.841538 23
63 155 11 33 1.882070 1.882700 26
64 174 11 51 1.724636 1.724656 22
65 173 12 15 2.447545 2.449173 31
66 164 12 18 1.996604 1.997372 26
67 156 12 21 1.916400 1.918042 26
68 176 12 31 1.967571 1.968418 27
69 162 12 34 1.914654 1.915398 27
70 175 12 42 1.722633 1.722646 23
71 144 14 21 3.238837 3.278895 35
72 140 14 28 3.144086 3.151392 35
73 177 17 19 3.238313 3.247069 35
74 172 18 20 3.284768 3.294618 35
75 57 21 36 3.330800 3.335736 35
76 187 21 54 1.005833 1.005944 20
77 130 25 27 3.227318 3.233824 35
78 134 28 53 1.945619 1.947320 27
79 183 28 54 1.686858 1.691276 25
80 179 36 52 0.993112 0.993240 22
81 90 37 52 1.958562 1.969671 26
82 104 37 53 0.992399 0.992545 22

Timing

Factor
Cpu 279432.00
System 669.63
Elapsed 281600.74


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