GENERAL INFO

Title: /AsTaW As01Ta03W06O31-3H-iso-25203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114823
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31Ta3W6
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: -3
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 0.76
System 0.04
Elapsed 2.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.05

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -307.0531 eV
Kinetic Energy 330.1821 eV
Coulomb (Steric+OrbInt) Energy -60.9357 eV
XC Energy -316.2473 eV
Solvation -12.3354 eV
Total Bonding Energy -366.3894 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049540
Orthogonalized Fragments: 0.00038305216797
SCF: 0.00030272158013

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
-10.88524772 -17.06056689 -15.19119735 25.30462482

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.62384910 6.26865152 7.63066668 8.65028002 20.30993584 -8.02643092

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.574924 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.959 40.876 203.278 293.113
Internal Energy (kcal.mol-1): 0.889 0.889 114.092 115.870
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 179.244 185.206
G (kJ.mol-1 // kcal.mol-1) -35229.6 // -8420.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.423208 -2.409223 2.821388
W -0.033984 2.418409 2.826381
W 2.439737 -2.547701 0.070347
W 2.394781 2.787248 0.005190
W -2.371084 2.826228 0.397698
W 2.890537 0.379688 -2.352854
O 3.553547 -3.802685 -0.326967
O 3.526246 4.072396 0.267067
O -3.535895 4.044072 -0.007942
O 0.987548 -0.998509 0.984826
O -1.234513 -0.946533 -0.890353
O 0.985890 0.906954 -0.956049
O -0.878491 1.004641 1.088970
O -3.536165 -1.253625 1.161488
O 2.815850 -1.204024 -1.314884
O 4.135451 0.271213 3.562017
O 3.090334 1.324605 1.085825
O 0.237591 3.621415 4.045278
O 1.324003 1.203732 3.159347
O -1.149088 0.924816 -3.432998
O -1.154638 -1.428356 2.680327
O -1.398332 2.609225 -1.170620
O -0.195476 3.598414 -3.759822
O 1.118584 3.103932 1.307714
O 0.916265 -3.088337 -1.004252
O 3.435721 -1.575025 1.368374
O 4.127320 -0.012936 -3.498673
O 3.607187 1.740009 -1.404122
O -3.394036 1.537922 1.248066
O 1.713089 -1.425261 3.618305
O 1.626957 1.216308 -3.406513
O -1.462822 1.470162 3.473148
O -3.663949 -0.150464 3.750214
O -1.393153 3.595218 1.725385
O 1.419824 -3.419780 1.584136
O 1.429622 3.354158 -1.476357
O 0.023635 -3.619364 3.994549
Ta -0.001304 2.275444 -2.618122
Ta -2.603648 -0.035137 2.356196
Ta 2.794349 0.005078 2.452276
As -0.115473 -0.098137 -0.044459
H -1.565155 1.164902 -4.282839
H -4.348713 -1.662778 1.515909
H 1.152141 -3.759616 -1.676994

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.423208 -2.409223 2.821388 0.4361416E+07
2 -0.033984 2.418409 2.826381 0.4361414E+07
3 2.439737 -2.547701 0.070347 0.4361414E+07
4 2.394781 2.787248 0.005190 0.4361414E+07
5 -2.371084 2.826228 0.397698 0.4361416E+07
6 2.890537 0.379688 -2.352854 0.4361416E+07
7 3.553547 -3.802685 -0.326967 0.3194080E+03
8 3.526246 4.072396 0.267067 0.3193557E+03
9 -3.535895 4.044072 -0.007942 0.3193516E+03
10 0.987548 -0.998509 0.984826 0.3189613E+03
11 -1.234513 -0.946533 -0.890353 0.3193660E+03
12 0.985890 0.906954 -0.956049 0.3190009E+03
13 -0.878491 1.004641 1.088970 0.3189832E+03
14 -3.536165 -1.253625 1.161488 0.3186996E+03
15 2.815850 -1.204024 -1.314884 0.3187915E+03
16 4.135451 0.271213 3.562017 0.3192369E+03
17 3.090334 1.324605 1.085825 0.3188467E+03
18 0.237591 3.621415 4.045278 0.3193532E+03
19 1.324003 1.203732 3.159347 0.3188713E+03
20 -1.149088 0.924816 -3.432998 0.3186908E+03
21 -1.154638 -1.428356 2.680327 0.3188045E+03
22 -1.398332 2.609225 -1.170620 0.3188032E+03
23 -0.195476 3.598414 -3.759822 0.3192481E+03
24 1.118584 3.103932 1.307714 0.3188865E+03
25 0.916265 -3.088337 -1.004252 0.3187736E+03
26 3.435721 -1.575025 1.368374 0.3189623E+03
27 4.127320 -0.012936 -3.498673 0.3193669E+03
28 3.607187 1.740009 -1.404122 0.3190753E+03
29 -3.394036 1.537922 1.248066 0.3189609E+03
30 1.713089 -1.425261 3.618305 0.3190537E+03
31 1.626957 1.216308 -3.406513 0.3189810E+03
32 -1.462822 1.470162 3.473148 0.3190392E+03
33 -3.663949 -0.150464 3.750214 0.3192583E+03
34 -1.393153 3.595218 1.725385 0.3190423E+03
35 1.419824 -3.419780 1.584136 0.3189790E+03
36 1.429622 3.354158 -1.476357 0.3189861E+03
37 0.023635 -3.619364 3.994549 0.3193623E+03
38 -0.001304 2.275444 -2.618122 0.3882646E+07
39 -2.603648 -0.035137 2.356196 0.3882646E+07
40 2.794349 0.005078 2.452276 0.3882646E+07
41 -0.115473 -0.098137 -0.044459 0.4276105E+05
42 -1.565155 1.164902 -4.282839 0.4661255E+00
43 -4.348713 -1.662778 1.515909 0.4659739E+00
44 1.152141 -3.759616 -1.676994 0.4615789E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.345709 -1.053292 0.231191 0.6652756E-02 0.2631856E-01 0.1198482E-02 0.6161509E+00 0.3359655E+00 0.5062101E-02 -0.3544563E-02 0.1517538E-02
47 -1.600098 1.875096 0.731974 0.4233803E-01 0.1620812E+00 0.6262304E-01 0.2186578E+01 0.5913215E-01 0.4178033E-01 -0.4304036E-01 -0.1260029E-02
50 -2.907545 2.128668 0.855120 0.1802883E+00 0.6851316E+00 0.1735271E+01 0.5786977E+01 0.4277863E-01 0.2793903E+00 -0.3874977E+00 -0.1081074E+00
53 -3.116038 -0.684250 1.740341 0.1425224E+00 0.5656104E+00 0.1125091E+01 0.4737700E+01 0.1062544E+00 0.2059222E+00 -0.2704419E+00 -0.6451965E-01
54 -3.001668 3.485032 0.178190 0.2463484E+00 0.9056487E+00 0.3280894E+01 0.7366076E+01 0.6822503E-02 0.4289030E+00 -0.6313938E+00 -0.2024908E+00
56 -1.706661 0.469443 1.678819 0.5005889E-01 0.1988734E+00 0.1039802E+00 0.2355981E+01 0.1352988E-01 0.5266814E-01 -0.5561794E-01 -0.2949801E-02
57 -1.992433 0.753503 2.924586 0.7526093E-01 0.3107144E+00 0.2837168E+00 0.2975326E+01 0.1141817E-01 0.9030558E-01 -0.1029326E+00 -0.1262699E-01
58 -1.846014 2.707330 -0.438348 0.1715904E+00 0.7136662E+00 0.1679732E+01 0.5116110E+01 0.1575910E-01 0.2710775E+00 -0.3637384E+00 -0.9266093E-01
59 -1.840109 3.228708 1.112361 0.1959085E+00 0.7309319E+00 0.2061985E+01 0.6230053E+01 0.5477292E-01 0.3115614E+00 -0.4403897E+00 -0.1288284E+00
60 -1.832621 -0.767350 2.521129 0.1062792E+00 0.4673250E+00 0.6560148E+00 0.3516206E+01 0.5039445E-01 0.1463546E+00 -0.1758780E+00 -0.2952337E-01
64 -1.139619 0.075190 -2.137893 0.6102905E-02 0.2366924E-01 0.9738665E-03 0.5933668E+00 0.3234023E+00 0.4530062E-02 -0.3142814E-02 0.1387247E-02
71 -0.612936 1.574952 -3.070193 0.1400879E+00 0.5625033E+00 0.1093686E+01 0.4629021E+01 0.1047590E+00 0.2022439E+00 -0.2638619E+00 -0.6161804E-01
73 -0.449270 1.679481 1.916682 0.4749268E-01 0.1867301E+00 0.8583878E-01 0.2298493E+01 0.7262579E-01 0.4900494E-01 -0.5132734E-01 -0.2322401E-02
74 -0.803564 1.903470 3.156360 0.1911957E+00 0.7185771E+00 0.1955778E+01 0.6085133E+01 0.4728053E-01 0.3019560E+00 -0.4242678E+00 -0.1223118E+00
75 -0.417664 -1.879912 2.740809 0.1696140E+00 0.7056103E+00 0.1639830E+01 0.5075564E+01 0.1729959E-01 0.2668255E+00 -0.3572484E+00 -0.9042291E-01
76 -0.736005 2.446747 -1.848884 0.1051402E+00 0.4642939E+00 0.6449601E+00 0.3476175E+01 0.5049401E-01 0.1446309E+00 -0.1731884E+00 -0.2855745E-01
77 -0.103509 2.990218 -3.233134 0.2316527E+00 0.8637631E+00 0.2925132E+01 0.6970773E+01 0.8570424E-02 0.3948395E+00 -0.5737383E+00 -0.1788988E+00
78 -0.021633 -1.948451 -0.892230 0.8412351E-02 0.3265148E-01 0.1839845E-02 0.7343548E+00 0.7149800E+00 0.6440987E-02 -0.4719104E-02 0.1721883E-02
79 -0.660695 -0.513284 -0.458014 0.2111254E+00 0.6132847E+00 0.1784777E+01 0.8411081E+01 0.5340446E-02 0.3171469E+00 -0.4809726E+00 -0.1638257E+00
80 0.416269 0.382232 -0.482960 0.1658027E+00 0.4162578E+00 0.9662853E+00 0.8283936E+01 0.6385400E-02 0.2130535E+00 -0.3220426E+00 -0.1089891E+00
81 -0.478560 0.434702 0.498627 0.1628056E+00 0.4059688E+00 0.9233341E+00 0.8239533E+01 0.8019563E-02 0.2070362E+00 -0.3125802E+00 -0.1055440E+00
82 1.658345 1.817973 -0.481341 0.3490898E-01 0.1287611E+00 0.3726350E-01 0.1995525E+01 0.1988816E+00 0.3216626E-01 -0.3214225E-01 0.2400949E-04
84 0.206752 -3.064455 3.455644 0.2470600E+00 0.9156279E+00 0.3321676E+01 0.7320908E+01 0.6256556E-02 0.4319058E+00 -0.6349046E+00 -0.2029988E+00
86 0.411625 -0.532909 0.450386 0.1623154E+00 0.4034914E+00 0.9181906E+00 0.8248561E+01 0.6029728E-02 0.2059246E+00 -0.3109763E+00 -0.1050517E+00
87 1.895187 0.624161 -1.626259 0.4487100E-01 0.1751079E+00 0.7422634E-01 0.2229720E+01 0.5972450E-01 0.4545305E-01 -0.4712912E-01 -0.1676076E-02
88 0.690868 -1.676641 1.861160 0.4944642E-01 0.1935758E+00 0.9378754E-01 0.2371301E+01 0.3412103E-01 0.5138875E-01 -0.5438354E-01 -0.2994789E-02
89 0.574472 2.769692 2.018478 0.1122217E+00 0.4716265E+00 0.6820374E+00 0.3814838E+01 0.2873648E-01 0.1535702E+00 -0.1892338E+00 -0.3566358E-01
90 1.673244 -1.737219 0.517762 0.5897717E-01 0.2314467E+00 0.1447335E+00 0.2660533E+01 0.1958268E-01 0.6423161E-01 -0.7060153E-01 -0.6369925E-02
91 1.117428 -1.875016 3.242659 0.2022355E+00 0.7482217E+00 0.2192019E+01 0.6417195E+01 0.3828610E-01 0.3247655E+00 -0.4624755E+00 -0.1377100E+00
95 1.710884 2.939935 0.705923 0.1749458E+00 0.7289310E+00 0.1771373E+01 0.5173281E+01 0.2373496E-01 0.2786120E+00 -0.3749913E+00 -0.9637928E-01
96 0.752685 2.827441 -2.005968 0.8931436E-01 0.3718322E+00 0.4197552E+00 0.3307260E+01 0.6034044E-02 0.1132114E+00 -0.1334648E+00 -0.2025339E-01
97 1.851565 -0.490203 1.686092 0.3446241E-01 0.1364964E+00 0.4316368E-01 0.1842474E+01 0.5771767E-01 0.3322819E-01 -0.3233228E-01 0.8959035E-03
98 1.872780 3.071939 -0.791405 0.1791509E+00 0.6847094E+00 0.1715940E+01 0.5729790E+01 0.3670623E-01 0.2775866E+00 -0.3839959E+00 -0.1064093E+00
99 3.008729 2.221366 -0.737235 0.8714645E-01 0.3485277E+00 0.3676271E+00 0.3386819E+01 0.2212409E-01 0.1072713E+00 -0.1274107E+00 -0.2013937E-01
100 2.213715 -0.751647 3.044151 0.8394261E-01 0.3599741E+00 0.3777373E+00 0.3080676E+01 0.3935508E-01 0.1062025E+00 -0.1224115E+00 -0.1620898E-01
102 1.644049 -2.846049 -0.509831 0.1466368E+00 0.5633672E+00 0.1135666E+01 0.4987620E+01 0.1314308E+00 0.2109721E+00 -0.2811024E+00 -0.7013031E-01
103 1.891082 -2.986971 0.872755 0.1178172E+00 0.4430821E+00 0.6827712E+00 0.4403622E+01 0.7093711E-02 0.1551456E+00 -0.1995207E+00 -0.4437508E-01
104 2.011803 0.638550 2.816782 0.1105206E+00 0.4830752E+00 0.7092967E+00 0.3630814E+01 0.4139565E-01 0.1535940E+00 -0.1864193E+00 -0.3282524E-01
105 2.204413 0.829272 -2.906090 0.1834851E+00 0.6956686E+00 0.1800059E+01 0.5868748E+01 0.4530905E-01 0.2860574E+00 -0.3981977E+00 -0.1121403E+00
107 2.755377 2.003117 0.575769 0.1385314E+00 0.5696021E+00 0.1054767E+01 0.4486992E+01 0.3588800E-01 0.2014253E+00 -0.2604502E+00 -0.5902483E-01
108 2.629491 -1.828203 -0.660210 0.1295857E+00 0.5431875E+00 0.9365182E+00 0.4209769E+01 0.3607358E-01 0.1858102E+00 -0.2358234E+00 -0.5001328E-01
109 2.953854 -2.016302 0.766612 0.1583433E+00 0.6345944E+00 0.1369619E+01 0.5032493E+01 0.4374613E-01 0.2388321E+00 -0.3190155E+00 -0.8018347E-01
110 3.007879 3.483228 0.146235 0.2477116E+00 0.8892622E+00 0.3263192E+01 0.7571129E+01 0.8717645E-02 0.4287403E+00 -0.6351650E+00 -0.2064247E+00
111 3.118512 -0.830319 1.873635 0.1159245E+00 0.4726212E+00 0.7283696E+00 0.4018452E+01 0.1021986E-01 0.1579038E+00 -0.1976522E+00 -0.3974847E-01
112 3.517730 0.148229 3.050697 0.2303292E+00 0.8413290E+00 0.2823491E+01 0.7088630E+01 0.2515045E-02 0.3887161E+00 -0.5670999E+00 -0.1783838E+00
113 3.559484 0.167047 -2.973475 0.2477540E+00 0.9126249E+00 0.3328117E+01 0.7379413E+01 0.4122179E-02 0.4327140E+00 -0.6372718E+00 -0.2045578E+00
114 3.266154 1.112925 -1.837632 0.2023694E+00 0.7528231E+00 0.2205637E+01 0.6385013E+01 0.5654585E-01 0.3257532E+00 -0.4633007E+00 -0.1375475E+00
116 -4.163742 -1.568399 1.437775 0.3371523E+00 -0.1740276E+01 0.6372510E+01 -0.6467034E+01 0.2105923E-02 0.1788884E+00 -0.7928458E+00 -0.6139574E+00
117 -3.174514 -0.094362 3.110463 0.2339275E+00 0.8571548E+00 0.2950689E+01 0.7139855E+01 0.1056497E-01 0.3978575E+00 -0.5814263E+00 -0.1835688E+00
118 -2.999665 0.797437 1.767069 0.9884797E-01 0.4037080E+00 0.5168554E+00 0.3607105E+01 0.2652198E-01 0.1279604E+00 -0.1549938E+00 -0.2703338E-01
119 -0.748564 3.016191 2.230636 0.9336026E-01 0.3711250E+00 0.4270791E+00 0.3567492E+01 0.1934558E-01 0.1170202E+00 -0.1412592E+00 -0.2423898E-01
120 0.111762 3.069878 3.485672 0.2463241E+00 0.9024675E+00 0.3272437E+01 0.7390826E+01 0.6710624E-02 0.4283271E+00 -0.6310373E+00 -0.2027102E+00
121 3.042360 -3.227408 -0.143576 0.2520394E+00 0.9501868E+00 0.3534670E+01 0.7293203E+01 0.5935249E-02 0.4471105E+00 -0.6566744E+00 -0.2095638E+00
122 2.937637 0.710500 1.722786 0.1437380E+00 0.6217991E+00 0.1226080E+01 0.4371017E+01 0.1570978E-01 0.2168788E+00 -0.2783078E+00 -0.6142901E-01
123 0.956449 -2.934511 2.149954 0.1666477E+00 0.6393853E+00 0.1475585E+01 0.5438960E+01 0.6055364E-01 0.2514638E+00 -0.3430814E+00 -0.9161752E-01
124 -1.469226 1.112681 -4.089392 0.3369555E+00 -0.1731694E+01 0.6344318E+01 -0.6492764E+01 0.2458701E-02 0.1798627E+00 -0.7926489E+00 -0.6127862E+00
125 0.476513 1.547166 -1.749452 0.5102449E-01 0.2072414E+00 0.1127657E+00 0.2334001E+01 0.1485395E-01 0.5469447E-01 -0.5757859E-01 -0.2884121E-02
126 0.695223 1.766981 2.989770 0.1751917E+00 0.7230024E+00 0.1762278E+01 0.5227924E+01 0.1412865E-01 0.2779922E+00 -0.3752337E+00 -0.9724155E-01
127 0.859382 1.713576 -3.012725 0.9496089E-01 0.3870783E+00 0.4734020E+00 0.3518754E+01 0.2104507E-01 0.1212644E+00 -0.1457593E+00 -0.2449487E-01
128 1.102829 -3.607376 -1.523374 0.3342239E+00 -0.1725604E+01 0.6244714E+01 -0.6427880E+01 0.1577886E-02 0.1745650E+00 -0.7805310E+00 -0.6059660E+00
129 2.842735 -0.461749 -1.793769 0.1545340E+00 0.6617486E+00 0.1378144E+01 0.4634045E+01 0.2898425E-01 0.2380653E+00 -0.3106935E+00 -0.7262816E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.053853 -0.698360 0.632349 0.5808387E-02 0.2029267E-01 0.3848199E-03 0.6373332E+00 -0.1679350E+01 0.3920995E-02 -0.2768822E-02 0.1152173E-02
49 -0.619626 1.423703 -0.590155 0.1065094E-01 0.3998788E-01 0.1467553E-02 0.8885143E+00 -0.1641022E+01 0.8145055E-02 -0.6293140E-02 0.1851915E-02
51 -2.149051 1.055241 1.339997 0.2800320E-01 0.1055794E+00 0.1442571E-01 0.1685441E+01 -0.2888118E+01 0.2501106E-01 -0.2362727E-01 0.1383792E-02
52 -1.464855 0.927954 2.243518 0.2816283E-01 0.1060620E+00 0.1232498E-01 0.1693742E+01 -0.1974967E+01 0.2516206E-01 -0.2380863E-01 0.1353428E-02
55 -1.047464 2.258395 1.492181 0.2395814E-01 0.8670676E-01 0.9402107E-02 0.1582397E+01 -0.2685955E+01 0.2016798E-01 -0.1865927E-01 0.1508709E-02
61 2.226196 1.487763 -1.004050 0.2090664E-01 0.7246508E-01 0.5787993E-02 0.1508776E+01 -0.2055466E+01 0.1663308E-01 -0.1514988E-01 0.1483192E-02
62 0.012808 2.690257 -0.045142 0.3764225E-02 0.1512911E-01 0.1846307E-03 0.4148832E+00 -0.1240395E+01 0.2783052E-02 -0.1783827E-02 0.9992251E-03
65 0.635483 0.479792 1.792666 0.6851414E-02 0.2638556E-01 0.5056635E-03 0.6454766E+00 -0.1349662E+01 0.5107230E-02 -0.3618069E-02 0.1489161E-02
66 -0.597944 -0.626135 1.502839 0.1093520E-01 0.4192219E-01 0.1511442E-02 0.8855507E+00 -0.1526661E+01 0.8533875E-02 -0.6587202E-02 0.1946673E-02
67 -0.745452 0.457414 -1.908558 0.5348111E-02 0.1998962E-01 0.3626981E-03 0.5638229E+00 -0.1613764E+01 0.3801211E-02 -0.2605018E-02 0.1196193E-02
68 0.576226 1.720137 0.526021 0.7156153E-02 0.2789720E-01 0.5642892E-03 0.6564252E+00 -0.1348004E+01 0.5412551E-02 -0.3850802E-02 0.1561749E-02
69 1.590926 -0.597404 -0.535066 0.9412230E-02 0.3823173E-01 0.1108995E-02 0.7562698E+00 -0.1390012E+01 0.7576685E-02 -0.5595437E-02 0.1981249E-02
70 1.737026 0.493624 0.541442 0.7185667E-02 0.2744245E-01 0.5524146E-03 0.6718962E+00 -0.1359194E+01 0.5342011E-02 -0.3823410E-02 0.1518601E-02
72 0.317535 -1.757685 -0.591799 0.7847583E-02 0.3077350E-01 0.1029780E-02 0.6939521E+00 -0.2176796E+01 0.6018722E-02 -0.4344069E-02 0.1674653E-02
83 2.848236 -0.076841 0.039699 0.4138001E-02 0.1630765E-01 0.2485421E-03 0.4506848E+00 -0.1646133E+01 0.3024175E-02 -0.1971438E-02 0.1052737E-02
85 1.250629 -2.189084 1.236129 0.3132099E-01 0.1273600E+00 0.2320076E-01 0.1683859E+01 -0.6141751E+01 0.3016235E-01 -0.2848470E-01 0.1677654E-02
92 1.576337 -0.973366 2.231022 0.2109207E-01 0.7283898E-01 0.5545446E-02 0.1523285E+01 -0.1875109E+01 0.1676294E-01 -0.1531613E-01 0.1446809E-02
93 1.819215 1.831307 1.837599 0.1138330E-01 0.5427056E-01 0.1978437E-02 0.7314131E+00 -0.1257639E+01 0.1069902E-01 -0.7830397E-02 0.2868622E-02
94 0.978924 2.101662 -1.423740 0.2794055E-01 0.1058656E+00 0.1462307E-01 0.1674621E+01 -0.2996677E+01 0.2503113E-01 -0.2359586E-01 0.1435266E-02
106 1.067390 1.253928 -2.192638 0.2827108E-01 0.1087597E+00 0.1455247E-01 0.1662325E+01 -0.2514984E+01 0.2565970E-01 -0.2412947E-01 0.1530229E-02
115 2.203104 -0.929026 1.448007 0.2629481E-01 0.9995284E-01 0.1078300E-01 0.1603004E+01 -0.1956978E+01 0.2333484E-01 -0.2168147E-01 0.1653369E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 0.026362 2.541952 -0.031745 0.3756348E-02 0.1514392E-01 0.1503600E-03 0.4130327E+00 -0.7522195E+00 0.2784609E-02 -0.1783238E-02 0.1001371E-02
63 1.128523 1.089791 1.151783 0.4066656E-02 0.1547736E-01 0.8769080E-04 0.4612949E+00 -0.1954490E+00 0.2877045E-02 -0.1884749E-02 0.9922956E-03
101 2.479757 -0.038277 0.042232 0.4009507E-02 0.1600249E-01 0.1403329E-03 0.4357564E+00 -0.4071365E+00 0.2957632E-02 -0.1914640E-02 0.1042992E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 88 1 13 2.383601 2.385284 28
2 75 1 24 1.863222 1.863325 24
3 91 1 33 1.807498 1.807718 24
4 123 1 39 1.882886 1.883432 24
5 84 1 41 1.732169 1.732180 23
6 121 2 5 1.724361 1.724368 21
7 125 3 15 2.368503 2.370695 27
8 71 3 23 1.950802 1.951901 26
9 76 3 25 2.039205 2.039294 28
10 77 3 26 1.758247 1.758280 24
11 127 3 34 2.096321 2.096922 25
12 96 3 40 2.124806 2.125296 28
13 73 4 16 2.393852 2.395737 31
14 120 4 21 1.733980 1.733991 23
15 126 4 22 1.852143 1.852435 23
16 89 4 27 2.026007 2.026250 25
17 74 4 35 1.832773 1.833225 25
18 119 4 38 2.108178 2.109067 26
19 90 5 13 2.311951 2.313459 28
20 108 5 18 1.966162 1.966408 24
21 102 5 28 1.941138 1.941880 26
22 109 5 29 1.903407 1.904048 25
23 103 5 39 2.022943 2.023662 24
24 110 6 8 1.732166 1.732169 20
25 82 6 15 2.538594 2.539804 32
26 107 6 20 1.947020 1.947292 25
27 95 6 27 1.850821 1.851222 22
28 99 6 31 2.133729 2.134704 27
29 98 6 40 1.856852 1.857373 22
30 54 7 9 1.733341 1.733350 23
31 47 7 16 2.454357 2.455738 32
32 58 7 25 1.858214 1.858286 23
33 50 7 32 1.851834 1.852148 24
34 59 7 38 1.819464 1.819825 26
35 56 10 16 2.379741 2.382052 30
36 53 10 17 1.944640 1.945685 26
37 60 10 24 2.036112 2.036242 28
38 118 10 32 2.080187 2.080812 25
39 57 10 35 2.194309 2.194918 29
40 117 10 37 1.755228 1.755277 23
41 97 11 13 2.534783 2.536405 29
42 112 11 19 1.760939 1.760945 23
43 122 11 20 1.922485 1.922823 25
44 104 11 22 2.024509 2.024665 25
45 111 11 29 2.020625 2.020939 25
46 100 11 33 2.138834 2.139710 28
47 87 12 15 2.420073 2.422015 29
48 129 12 18 1.895020 1.895222 26
49 113 12 30 1.731095 1.731105 22
50 114 12 31 1.806697 1.807009 24
51 105 12 34 1.845742 1.846075 22
52 86 13 36 1.756916 1.756975 25
53 45 14 17 3.098703 3.110494 35
54 64 14 23 3.158209 3.168888 35
55 78 14 28 3.037456 3.063999 33
56 79 14 36 1.639379 1.639442 23
57 80 15 36 1.747628 1.747716 25
58 81 16 36 1.755841 1.755911 25
59 116 17 43 0.976348 0.976490 18
60 124 23 42 0.976209 0.976347 20
61 128 28 44 0.979201 0.979423 22

Timing

Factor
Cpu 170645.94
System 581.45
Elapsed 172173.81


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