GENERAL INFO

Title: /AsTaW As01Ta02W07O34-1H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114739
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO34Ta2W7
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: -10
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 0.54
System 0.03
Elapsed 1.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.30

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.7709 eV
Kinetic Energy 356.5483 eV
Coulomb (Steric+OrbInt) Energy 41.9606 eV
XC Energy -374.2954 eV
Solvation -124.2837 eV
Total Bonding Energy -403.8411 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053405
Orthogonalized Fragments: 0.00036752922227
SCF: 0.00028027704148

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
-27.17371815 -2.42315439 15.39821697 31.32710841

Quadrupole moment

XX YY ZZ XY XZ YZ
76.80032255 83.87121529 2.09386745 1.93049441 -28.38779409 -78.73081696

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.237332 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.024 41.044 209.552 299.621
Internal Energy (kcal.mol-1): 0.889 0.889 107.313 109.091
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.410 193.371
G (kJ.mol-1 // kcal.mol-1) -38879.6 // -9292.4

QTAIM

Geometry in the CP search

Atom x y z
W 1.858620 -2.663237 1.715395
W -1.822228 2.505825 -1.904725
W 1.796057 2.509957 1.903262
W 1.671010 2.526318 -1.883254
W -1.676177 2.640600 1.891462
W -0.130051 -0.005686 3.533119
W 3.676042 -0.158501 -0.029907
O 2.885282 -3.747096 -2.877120
O 2.801149 3.790072 -2.399722
O -2.697366 3.922692 2.550816
O 1.285987 -1.136792 0.001854
O -1.568561 -1.187475 -0.012695
O -0.131765 0.860107 -1.389382
O -0.092068 0.863453 1.383177
O -1.473123 -1.123435 3.262777
O 1.184873 -1.310171 -2.966029
O -3.062721 1.333810 1.373440
O 2.905846 1.178828 -1.222882
O -1.628736 -1.149988 -3.563493
O 3.026368 1.218597 1.373155
O -3.099715 1.370619 -1.329988
O 1.246407 -1.148172 2.881107
O -1.603879 3.047834 0.041749
O 0.275007 -3.451003 1.804565
O 1.559438 2.980040 0.071845
O 0.282214 -3.766543 -1.756314
O 3.635255 -1.414434 -1.348263
O 0.178544 -0.059890 -5.460268
O 1.411266 1.580946 -3.431436
O -1.387239 1.582393 3.480708
O 3.565405 -1.358369 1.386233
O -1.394415 1.664598 -3.522127
O 1.327782 1.567874 3.464082
O 0.095606 -0.117752 5.296227
O 0.031504 3.464491 2.158939
O 2.424837 -3.455873 0.095734
O 0.016579 3.447042 -2.037706
O 2.803233 -3.581681 2.913715
O 5.384841 0.314712 -0.012087
O -2.755825 3.903097 -2.479768
O 2.852688 3.790699 2.517551
Ta 1.795520 -2.761630 -1.778360
Ta -0.171379 -0.068414 -3.659526
As -0.228680 -0.231030 -0.010699
H -3.078131 1.225067 0.372937

Total CPs

Type CP Number
3,-3 45
3,-1 63
3,+1 27
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.858620 -2.663237 1.715395 0.4361415E+07
2 -1.822228 2.505825 -1.904725 0.4361415E+07
3 1.796057 2.509957 1.903262 0.4361415E+07
4 1.671010 2.526318 -1.883254 0.4361415E+07
5 -1.676177 2.640600 1.891462 0.4361415E+07
6 -0.130051 -0.005686 3.533119 0.4361415E+07
7 3.676042 -0.158501 -0.029907 0.4361415E+07
8 2.885282 -3.747096 -2.877120 0.3189965E+03
9 2.801149 3.790072 -2.399722 0.3191554E+03
10 -2.697366 3.922692 2.550816 0.3191807E+03
11 1.285987 -1.136792 0.001854 0.3190284E+03
12 -1.568561 -1.187475 -0.012695 0.3192143E+03
13 -0.131765 0.860107 -1.389382 0.3190175E+03
14 -0.092068 0.863453 1.383177 0.3190126E+03
15 -1.473123 -1.123435 3.262777 0.3192203E+03
16 1.184873 -1.310171 -2.966029 0.3187548E+03
17 -3.062721 1.333810 1.373440 0.3187059E+03
18 2.905846 1.178828 -1.222882 0.3188318E+03
19 -1.628736 -1.149988 -3.563493 0.3190454E+03
20 3.026368 1.218597 1.373155 0.3189055E+03
21 -3.099715 1.370619 -1.329988 0.3191323E+03
22 1.246407 -1.148172 2.881107 0.3188199E+03
23 -1.603879 3.047834 0.041749 0.3188688E+03
24 0.275007 -3.451003 1.804565 0.3191998E+03
25 1.559438 2.980040 0.071845 0.3188775E+03
26 0.282214 -3.766543 -1.756314 0.3190446E+03
27 3.635255 -1.414434 -1.348263 0.3190455E+03
28 0.178544 -0.059890 -5.460268 0.3189974E+03
29 1.411266 1.580946 -3.431436 0.3190316E+03
30 -1.387239 1.582393 3.480708 0.3189063E+03
31 3.565405 -1.358369 1.386233 0.3189737E+03
32 -1.394415 1.664598 -3.522127 0.3189079E+03
33 1.327782 1.567874 3.464082 0.3189642E+03
34 0.095606 -0.117752 5.296227 0.3191412E+03
35 0.031504 3.464491 2.158939 0.3189220E+03
36 2.424837 -3.455873 0.095734 0.3188824E+03
37 0.016579 3.447042 -2.037706 0.3189245E+03
38 2.803233 -3.581681 2.913715 0.3191353E+03
39 5.384841 0.314712 -0.012087 0.3191528E+03
40 -2.755825 3.903097 -2.479768 0.3191499E+03
41 2.852688 3.790699 2.517551 0.3191627E+03
42 1.795520 -2.761630 -1.778360 0.3882647E+07
43 -0.171379 -0.068414 -3.659526 0.3882647E+07
44 -0.228680 -0.231030 -0.010699 0.4276109E+05
45 -3.078131 1.225067 0.372937 0.4348579E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.168755 0.254496 -0.631939 0.6325115E-02 0.2221060E-01 0.7306651E-03 0.6711717E+00 0.1134214E+01 0.4322897E-02 -0.3093144E-02 0.1229753E-02
47 -2.206191 0.212637 0.585352 0.6738719E-02 0.2436305E-01 0.9136154E-03 0.6800025E+00 0.2844365E+00 0.4750797E-02 -0.3410832E-02 0.1339965E-02
48 -3.082669 1.290664 -0.192076 0.4474417E-01 0.1228984E+00 0.8177554E-01 0.3161992E+01 0.3489520E-02 0.3667490E-01 -0.4262520E-01 -0.5950293E-02
50 -3.074028 1.250767 0.597851 0.3098287E+00 -0.1527072E+01 0.5232042E+01 -0.6401619E+01 0.5839094E-02 0.1528102E+00 -0.6873883E+00 -0.5345781E+00
53 -2.504905 1.894517 -1.588925 0.2056689E+00 0.7939886E+00 0.2319713E+01 0.6219373E+01 0.2241749E-01 0.3380861E+00 -0.4776750E+00 -0.1395889E+00
54 -2.400062 1.947790 1.598870 0.1353159E+00 0.5104238E+00 0.9258551E+00 0.4815007E+01 0.1069971E+00 0.1874746E+00 -0.2473432E+00 -0.5986862E-01
57 -2.324716 3.258900 -2.215031 0.2201707E+00 0.8173686E+00 0.2610029E+01 0.6768012E+01 0.1128675E-01 0.3667265E+00 -0.5291108E+00 -0.1623843E+00
58 -2.226643 3.331660 2.247514 0.2255723E+00 0.8334813E+00 0.2739305E+01 0.6910778E+01 0.3165803E-02 0.3789137E+00 -0.5494572E+00 -0.1705434E+00
59 -1.701671 2.780141 -0.874844 0.1116098E+00 0.4597918E+00 0.6584618E+00 0.3877538E+01 0.1172045E-01 0.1509178E+00 -0.1868877E+00 -0.3596985E-01
60 -0.873906 1.716611 1.609659 0.4388560E-01 0.1653216E+00 0.6850568E-01 0.2275902E+01 0.2980484E-01 0.4323092E-01 -0.4513145E-01 -0.1900523E-02
61 -0.845066 2.988123 -1.966551 0.1043020E+00 0.4168859E+00 0.5428078E+00 0.3820179E+01 0.1629118E-01 0.1358384E+00 -0.1674554E+00 -0.3161695E-01
66 -1.582600 2.047796 -2.761017 0.1713546E+00 0.6616051E+00 0.1574786E+01 0.5506054E+01 0.4988187E-01 0.2620522E+00 -0.3587032E+00 -0.9665096E-01
67 -0.022055 2.980736 0.112186 0.6524113E-02 0.2638755E-01 0.1023563E-02 0.5948624E+00 0.1906442E+01 0.5051965E-02 -0.3507042E-02 0.1544922E-02
68 -1.512762 2.064728 2.725518 0.1476807E+00 0.5821227E+00 0.1158193E+01 0.4884330E+01 0.5802544E-01 0.2154904E+00 -0.2854501E+00 -0.6995974E-01
72 -0.962636 1.650995 -1.613079 0.4578025E-01 0.1724741E+00 0.7624845E-01 0.2340738E+01 0.1953533E-01 0.4556722E-01 -0.4801591E-01 -0.2448687E-02
74 -0.954804 -0.647292 -3.608485 0.1973550E+00 0.7636687E+00 0.2141783E+01 0.6036544E+01 0.4660251E-02 0.3193581E+00 -0.4477991E+00 -0.1284409E+00
75 -1.639841 2.838507 0.899938 0.1575413E+00 0.6547691E+00 0.1396212E+01 0.4836330E+01 0.2397861E-01 0.2410731E+00 -0.3184540E+00 -0.7738088E-01
76 -0.759136 3.064464 2.027810 0.1530308E+00 0.6162325E+00 0.1272861E+01 0.4895910E+01 0.5497223E-01 0.2284145E+00 -0.3027710E+00 -0.7435642E-01
78 -0.808416 0.842067 -3.575232 0.8788708E-01 0.3681272E+00 0.4074679E+00 0.3252048E+01 0.1230615E-01 0.1112365E+00 -0.1304412E+00 -0.1920471E-01
81 -0.786385 0.836195 3.488024 0.1168089E+00 0.4468590E+00 0.6775363E+00 0.4304299E+01 0.2730772E-01 0.1546188E+00 -0.1975228E+00 -0.4290404E-01
84 -0.881698 -0.696612 -0.011112 0.2074493E+00 0.6049626E+00 0.1746558E+01 0.8280781E+01 0.3710867E-02 0.3095589E+00 -0.4678771E+00 -0.1583182E+00
85 -0.856031 -0.605612 3.385785 0.2241025E+00 0.8778026E+00 0.2827441E+01 0.6490739E+01 0.6575699E-02 0.3836999E+00 -0.5479492E+00 -0.1642493E+00
93 -0.112159 0.419927 2.410563 0.5794723E-01 0.2185638E+00 0.1343761E+00 0.2735832E+01 0.2087146E-01 0.6134205E-01 -0.6804314E-01 -0.6701090E-02
95 0.654999 0.792874 -3.528439 0.5823344E-01 0.2447518E+00 0.1622220E+00 0.2463247E+01 0.6791377E-02 0.6591215E-01 -0.7063634E-01 -0.4724194E-02
96 -0.158432 0.376682 -2.477531 0.4052211E-01 0.1636256E+00 0.6713487E-01 0.2013332E+01 0.1261796E-01 0.4099729E-01 -0.4108818E-01 -0.9089194E-04
97 0.631969 0.822736 3.480509 0.8678971E-01 0.3485862E+00 0.3613134E+00 0.3363180E+01 0.2302534E-01 0.1069459E+00 -0.1267453E+00 -0.1979940E-01
100 0.754018 1.661704 -1.608420 0.3701734E-01 0.1382485E+00 0.4498243E-01 0.2049407E+01 0.3781020E-01 0.3484672E-01 -0.3513133E-01 -0.2846010E-03
101 0.834327 1.656461 1.627149 0.3285044E-01 0.1205305E+00 0.3258912E-01 0.1926423E+01 0.1173200E+00 0.2976310E-01 -0.2939359E-01 0.3695111E-03
102 0.983997 -3.302170 -1.765544 0.1976977E+00 0.7628110E+00 0.2145072E+01 0.6060833E+01 0.5470616E-02 0.3197714E+00 -0.4488401E+00 -0.1290687E+00
103 0.543202 -0.728461 -3.283928 0.1302620E+00 0.5503410E+00 0.9645197E+00 0.4191258E+01 0.2112161E-02 0.1878327E+00 -0.2380801E+00 -0.5024745E-01
104 0.499919 -0.665633 -0.002724 0.1608802E+00 0.3731651E+00 0.8423594E+00 0.8787859E+01 0.5376047E-02 0.1988326E+00 -0.3043740E+00 -0.1055413E+00
105 0.595655 -0.616373 3.172490 0.1536965E+00 0.6320148E+00 0.1317593E+01 0.4808310E+01 0.1194092E-01 0.2319576E+00 -0.3059115E+00 -0.7395389E-01
106 0.781140 3.003596 -1.957042 0.1600429E+00 0.6218838E+00 0.1367699E+01 0.5227544E+01 0.3819360E-01 0.2391025E+00 -0.3227341E+00 -0.8363157E-01
107 0.856578 3.000318 2.030234 0.1168907E+00 0.4655994E+00 0.7011826E+00 0.4135876E+01 0.1311946E-01 0.1578358E+00 -0.1992717E+00 -0.4143594E-01
108 1.004089 -3.086393 1.762445 0.2226595E+00 0.8637185E+00 0.2764842E+01 0.6525941E+01 0.4763841E-02 0.3788104E+00 -0.5416912E+00 -0.1628808E+00
109 1.499280 -1.922452 -0.874400 0.3940638E-01 0.1594749E+00 0.6294386E-01 0.1971809E+01 0.1789814E-01 0.3968142E-01 -0.3949410E-01 0.1873200E-03
110 1.525559 -1.858327 2.322262 0.1180422E+00 0.4899638E+00 0.7504220E+00 0.3994948E+01 0.4178327E-02 0.1632181E+00 -0.2039453E+00 -0.4072718E-01
111 -0.007768 -0.063503 4.482994 0.2175215E+00 0.8139668E+00 0.2559262E+01 0.6660552E+01 0.1964410E-01 0.3615556E+00 -0.5196196E+00 -0.1580639E+00
113 1.464825 -1.990248 -2.402710 0.1279189E+00 0.5413241E+00 0.9290991E+00 0.4134096E+01 0.2143990E-02 0.1834659E+00 -0.2316008E+00 -0.4813490E-01
115 1.523817 2.010484 -2.706459 0.1908603E+00 0.7335954E+00 0.1976391E+01 0.5943141E+01 0.3791042E-01 0.3039268E+00 -0.4244547E+00 -0.1205279E+00
116 1.532598 1.998143 2.727304 0.1683122E+00 0.6493117E+00 0.1507685E+01 0.5445266E+01 0.3984001E-01 0.2555384E+00 -0.3487489E+00 -0.9321048E-01
118 2.120955 -3.115680 -0.788157 0.9513367E-01 0.3959658E+00 0.4806907E+00 0.3450213E+01 0.1584386E-01 0.1229179E+00 -0.1468443E+00 -0.2392645E-01
119 2.155308 -3.073069 0.843089 0.1644373E+00 0.6269028E+00 0.1425837E+01 0.5425173E+01 0.4035876E-01 0.2461945E+00 -0.3356632E+00 -0.8946876E-01
120 2.441324 -0.645945 -0.010039 0.3115532E-01 0.1135423E+00 0.2846827E-01 0.1872158E+01 0.6558127E-01 0.2778077E-01 -0.2717595E-01 0.6048111E-03
121 2.279722 3.207631 -2.162323 0.2224931E+00 0.8143747E+00 0.2638915E+01 0.6912732E+01 0.3872739E-02 0.3702939E+00 -0.5369941E+00 -0.1667002E+00
122 2.365360 3.200653 2.234929 0.2236622E+00 0.8129147E+00 0.2652554E+01 0.6985901E+01 0.4106006E-02 0.3721083E+00 -0.5409880E+00 -0.1688797E+00
123 1.667253 2.745251 0.922963 0.1542410E+00 0.6365392E+00 0.1328798E+01 0.4802354E+01 0.1060840E-01 0.2334602E+00 -0.3077855E+00 -0.7432535E-01
124 2.749351 -2.049949 -1.546971 0.5474572E-01 0.2303773E+00 0.1414212E+00 0.2360970E+01 0.7967274E-02 0.6105929E-01 -0.6452426E-01 -0.3464972E-02
126 2.744044 -1.968453 1.531961 0.8076043E-01 0.3232607E+00 0.3064755E+00 0.3216557E+01 0.1618691E-01 0.9720123E-01 -0.1135873E+00 -0.1638604E-01
130 2.317338 1.807175 -1.519212 0.1386363E+00 0.5836480E+00 0.1080944E+01 0.4384536E+01 0.1285529E-01 0.2039007E+00 -0.2618895E+00 -0.5798874E-01
131 2.444819 1.815897 1.606498 0.1724119E+00 0.7128679E+00 0.1700354E+01 0.5162769E+01 0.2769366E-01 0.2721602E+00 -0.3661033E+00 -0.9394318E-01
132 1.537062 -1.865678 0.845495 0.5146754E-01 0.1942315E+00 0.1013053E+00 0.2526480E+01 0.2382203E-01 0.5281866E-01 -0.5707945E-01 -0.4260793E-02
133 3.321353 0.570253 0.701670 0.1010980E+00 0.4239732E+00 0.5371521E+00 0.3565982E+01 0.8444563E-02 0.1336572E+00 -0.1613212E+00 -0.2766393E-01
134 3.253725 0.554362 -0.653056 0.1361281E+00 0.5731320E+00 0.1035883E+01 0.4331167E+01 0.9467689E-02 0.1989524E+00 -0.2546219E+00 -0.5566943E-01
135 3.600150 -0.799836 0.726908 0.1779524E+00 0.6801588E+00 0.1695775E+01 0.5703953E+01 0.3695053E-01 0.2750095E+00 -0.3799793E+00 -0.1049698E+00
136 4.597548 0.095755 -0.020289 0.2220399E+00 0.8071415E+00 0.2612774E+01 0.6951022E+01 0.2483087E-02 0.3682927E+00 -0.5348000E+00 -0.1665073E+00
137 -0.163548 0.293831 0.659618 0.1561598E+00 0.3581597E+00 0.7806410E+00 0.8712683E+01 0.6436026E-02 0.1897155E+00 -0.2898910E+00 -0.1001755E+00
138 -0.181210 0.294881 -0.672304 0.1621169E+00 0.3811250E+00 0.8689828E+00 0.8714846E+01 0.5671657E-02 0.2019144E+00 -0.3085476E+00 -0.1066332E+00
139 0.016657 -0.062568 -4.624601 0.1895131E+00 0.7131280E+00 0.1918304E+01 0.6041956E+01 0.1931800E-01 0.2983833E+00 -0.4184847E+00 -0.1201013E+00
140 2.380593 -3.289363 -2.366649 0.1893926E+00 0.7124252E+00 0.1915024E+01 0.6041511E+01 0.1927186E-01 0.2980760E+00 -0.4180458E+00 -0.1199697E+00
141 2.369005 -3.157227 2.360358 0.2175417E+00 0.8091306E+00 0.2547912E+01 0.6701396E+01 0.1691222E-01 0.3607845E+00 -0.5192863E+00 -0.1585018E+00
142 1.611061 2.750840 -0.844199 0.1178113E+00 0.4927301E+00 0.7485422E+00 0.3959579E+01 0.1540417E-01 0.1634135E+00 -0.2036445E+00 -0.4023098E-01
143 3.642040 -0.832916 -0.736213 0.1960899E+00 0.7526724E+00 0.2094915E+01 0.6059439E+01 0.3548985E-01 0.3154776E+00 -0.4427871E+00 -0.1273095E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -2.332974 0.363420 -0.095188 0.5603553E-02 0.1983726E-01 0.3699878E-03 0.6140976E+00 -0.1692331E+01 0.3813793E-02 -0.2668272E-02 0.1145521E-02
51 0.448726 0.928625 -2.624509 0.2100923E-01 0.7595118E-01 0.6149621E-02 0.1451316E+01 -0.1926424E+01 0.1725141E-01 -0.1551503E-01 0.1736382E-02
52 -2.527655 1.933751 -0.020860 0.1506468E-01 0.6974930E-01 0.3841424E-02 0.9078344E+00 -0.1434660E+01 0.1426325E-01 -0.1108918E-01 0.3174074E-02
55 -0.778339 1.269524 2.360361 0.2872067E-01 0.1149747E+00 0.1895083E-01 0.1614365E+01 -0.5835654E+01 0.2689626E-01 -0.2504883E-01 0.1847430E-02
56 0.700879 -0.635981 1.498500 0.9426319E-02 0.3791472E-01 0.1110613E-02 0.7644964E+00 -0.1408411E+01 0.7526857E-02 -0.5575033E-02 0.1951824E-02
63 -1.964550 0.377726 -0.691977 0.6267270E-02 0.2225660E-01 0.5734465E-03 0.6596065E+00 -0.2818877E+01 0.4321126E-02 -0.3078100E-02 0.1243025E-02
64 -0.088946 2.125501 -1.701321 0.2412308E-01 0.9259155E-01 0.1190496E-01 0.1498866E+01 -0.4505373E+01 0.2121452E-01 -0.1928116E-01 0.1933364E-02
65 -0.623511 0.951182 -2.615725 0.2443496E-01 0.9094507E-01 0.9379122E-02 0.1559026E+01 -0.2111180E+01 0.2106525E-01 -0.1939424E-01 0.1671016E-02
69 -0.809431 1.614876 0.006523 0.7650893E-02 0.3030017E-01 0.6774309E-03 0.6755979E+00 -0.1362668E+01 0.5902976E-02 -0.4230909E-02 0.1672067E-02
70 -1.862860 0.423850 0.713963 0.6440001E-02 0.2345110E-01 0.5747950E-03 0.6550280E+00 -0.2039924E+01 0.4548564E-02 -0.3234352E-02 0.1314211E-02
71 0.190126 2.119260 1.743910 0.2216715E-01 0.8078943E-01 0.8180889E-02 0.1492021E+01 -0.2749148E+01 0.1848738E-01 -0.1677741E-01 0.1709972E-02
73 1.579445 0.422584 0.837180 0.5558935E-02 0.2101975E-01 0.3218437E-03 0.5718801E+00 -0.1350885E+01 0.4004158E-02 -0.2753377E-02 0.1250780E-02
77 -0.019859 2.981730 0.326285 0.6476193E-02 0.2730002E-01 0.8424149E-03 0.5679585E+00 -0.2660983E+01 0.5196056E-02 -0.3567108E-02 0.1628948E-02
82 0.674864 1.265074 2.327677 0.2553927E-01 0.1002972E+00 0.1468211E-01 0.1521732E+01 -0.8183864E+01 0.2307560E-01 -0.2107690E-01 0.1998706E-02
83 0.640983 -0.701611 -1.557659 0.8197363E-02 0.3076208E-01 0.7673319E-03 0.7465423E+00 -0.1461728E+01 0.6083897E-02 -0.4477273E-02 0.1606624E-02
86 -0.023139 3.012613 -0.259433 0.6310457E-02 0.2639097E-01 0.7040565E-03 0.5626769E+00 -0.1904280E+01 0.5017228E-02 -0.3436714E-02 0.1580515E-02
87 0.615564 1.608602 -0.011030 0.6789736E-02 0.2674615E-01 0.5219750E-03 0.6272491E+00 -0.1353492E+01 0.5156713E-02 -0.3626887E-02 0.1529825E-02
90 -0.015885 2.020637 -2.877217 0.1112291E-01 0.4931073E-01 0.1495643E-02 0.7745251E+00 -0.1165581E+01 0.9809804E-02 -0.7291927E-02 0.2517878E-02
91 -0.018004 2.054699 2.890238 0.1218210E-01 0.5663322E-01 0.1912841E-02 0.7847759E+00 -0.1164559E+01 0.1129072E-01 -0.8423135E-02 0.2867586E-02
92 2.198037 -0.067843 2.043586 0.4944435E-02 0.1979672E-01 0.4620085E-03 0.4995141E+00 -0.3431868E+01 0.3711484E-02 -0.2473788E-02 0.1237696E-02
98 1.476564 0.422961 -0.788500 0.6478927E-02 0.2514923E-01 0.4800208E-03 0.6169647E+00 -0.1392627E+01 0.4838045E-02 -0.3388784E-02 0.1449261E-02
112 2.020726 -0.070865 -2.042995 0.3849757E-02 0.1498302E-01 0.2612046E-03 0.4349132E+00 -0.4305352E+01 0.2768683E-02 -0.1791611E-02 0.9770718E-03
114 1.766181 -2.313673 -0.335082 0.2520812E-01 0.9452046E-01 0.9903163E-02 0.1579992E+01 -0.2036762E+01 0.2197597E-01 -0.2032183E-01 0.1654141E-02
117 3.021106 -2.034557 -0.007212 0.1125668E-01 0.4980493E-01 0.1609153E-02 0.7822728E+00 -0.1224015E+01 0.9924198E-02 -0.7397164E-02 0.2527034E-02
127 2.292060 -1.539500 -0.861615 0.1922547E-01 0.6859077E-01 0.5185828E-02 0.1386146E+01 -0.2047366E+01 0.1539333E-01 -0.1363897E-01 0.1754364E-02
128 2.393306 -1.259532 0.689498 0.2323411E-01 0.9012420E-01 0.1149247E-01 0.1446489E+01 -0.5656229E+01 0.2045252E-01 -0.1837399E-01 0.2078532E-02
129 2.487313 1.776137 0.073607 0.1266189E-01 0.6280276E-01 0.2661120E-02 0.7547425E+00 -0.1272280E+01 0.1244212E-01 -0.9183557E-02 0.3258567E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.721335 1.030604 0.008298 0.4435930E-02 0.1695592E-01 0.1279769E-03 0.4867056E+00 -0.4565314E+00 0.3169842E-02 -0.2100705E-02 0.1069137E-02
79 -0.035333 2.156035 -0.017079 0.4450643E-02 0.1823054E-01 0.1268058E-03 0.4551818E+00 -0.3130393E+00 0.3384182E-02 -0.2210729E-02 0.1173453E-02
80 -0.014496 1.898778 2.672485 0.1196012E-01 0.5452217E-01 0.1231784E-02 0.7905556E+00 -0.6967708E+00 0.1088298E-01 -0.8135415E-02 0.2747564E-02
88 1.678028 -0.002432 1.527751 0.3912273E-02 0.1597094E-01 0.1085217E-03 0.4191132E+00 -0.2404975E+00 0.2940724E-02 -0.1888714E-02 0.1052010E-02
89 -0.024741 1.888119 -2.729364 0.1103868E-01 0.4846044E-01 0.1094362E-02 0.7781937E+00 -0.7316963E+00 0.9648057E-02 -0.7181004E-02 0.2467053E-02
94 1.480634 0.958426 0.079662 0.3730345E-02 0.1448051E-01 0.7980479E-04 0.4269834E+00 -0.3498904E+00 0.2671040E-02 -0.1721954E-02 0.9490867E-03
99 1.645700 -0.071543 -1.671446 0.3521988E-02 0.1410800E-01 0.1036549E-03 0.3982241E+00 -0.8967524E-01 0.2585423E-02 -0.1643845E-02 0.9415772E-03
125 2.761326 -1.897279 -0.030788 0.1098627E-01 0.4798449E-01 0.1000117E-02 0.7797034E+00 -0.5521753E+00 0.9556318E-02 -0.7116513E-02 0.2439805E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.365199 2.367084 27
2 110 1 24 2.007264 2.007620 25
3 108 1 26 1.770977 1.771004 24
4 126 1 33 2.173509 2.173970 28
5 119 1 39 1.890020 1.890381 25
6 141 1 41 1.780956 1.780972 23
7 140 2 5 1.834666 1.834675 24
8 72 3 15 2.414877 2.416606 29
9 53 3 23 1.803050 1.803194 25
10 59 3 25 2.032293 2.032557 29
11 66 3 34 1.872613 1.872945 25
12 61 3 40 2.069972 2.070422 31
13 57 3 43 1.776132 1.776151 24
14 101 4 16 2.558609 2.560050 29
15 131 4 22 1.860723 1.861108 23
16 123 4 27 1.905533 1.906003 26
17 116 4 35 1.882276 1.882738 25
18 107 4 38 2.022413 2.022818 25
19 122 4 44 1.770344 1.770350 25
20 109 5 13 2.463510 2.465597 29
21 113 5 18 1.972354 1.972508 25
22 102 5 28 1.816709 1.816727 23
23 124 5 29 2.320462 2.320780 28
24 118 5 39 2.095290 2.095560 28
25 121 6 8 1.772295 1.772309 25
26 100 6 15 2.504029 2.505660 29
27 130 6 20 1.943358 1.943805 26
28 142 6 27 2.010156 2.010584 25
29 115 6 31 1.832501 1.832756 24
30 106 6 40 1.899665 1.900109 25
31 58 7 9 1.766730 1.766738 26
32 60 7 16 2.434340 2.435863 32
33 54 7 19 1.974475 1.975200 27
34 75 7 25 1.895390 1.895967 26
35 68 7 32 1.931059 1.931639 27
36 76 7 38 1.914815 1.915280 28
37 93 10 16 2.319288 2.320580 30
38 85 10 17 1.768132 1.768183 25
39 105 10 24 1.903952 1.904344 25
40 81 10 32 2.026145 2.026617 28
41 97 10 35 2.146191 2.146636 27
42 111 10 37 1.781019 1.781036 25
43 120 11 13 2.582717 2.584249 29
44 134 11 20 1.950600 1.951063 24
45 133 11 22 2.070521 2.070868 25
46 143 11 29 1.821290 1.821517 24
47 135 11 33 1.859402 1.859779 22
48 136 11 42 1.773201 1.773219 23
49 96 12 15 2.453014 2.454989 29
50 103 12 18 1.965278 1.965435 25
51 74 12 21 1.817393 1.817416 23
52 139 12 30 1.834445 1.834454 25
53 95 12 31 2.297211 2.297514 28
54 78 12 34 2.125564 2.125865 28
55 104 13 36 1.764874 1.764895 24
56 47 14 19 3.242031 3.284249 35
57 46 14 23 3.259377 3.305054 35
58 84 14 36 1.646229 1.646247 22
59 138 15 36 1.760892 1.760921 24
60 137 16 36 1.777483 1.777497 24
61 50 19 45 1.006513 1.006580 20
62 48 23 45 1.709271 1.711844 25
63 67 25 27 3.164186 3.167818 33

Timing

Factor
Cpu 142034.01
System 307.85
Elapsed 143094.81


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