GENERAL INFO

Title: /AsTaW As01Ta04W05O31-1H-iso-201661
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114703
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO31Ta4W5
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: -6
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 0.53
System 0.04
Elapsed 7.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 3.15

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 4.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 2.17

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -294.5682 eV
Kinetic Energy 333.6500 eV
Coulomb (Steric+OrbInt) Energy -34.0267 eV
XC Energy -331.6930 eV
Solvation -44.7507 eV
Total Bonding Energy -371.3886 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048888
Orthogonalized Fragments: 0.00036486704609
SCF: 0.00028464585955

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
-19.70361975 -16.02050035 -17.70949811 30.95989964

Quadrupole moment

XX YY ZZ XY XZ YZ
1.35198914 32.18376807 5.12917042 -8.35829012 40.75612513 7.00630098

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.039094 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.953 40.886 192.970 282.809
Internal Energy (kcal.mol-1): 0.889 0.889 100.371 102.149
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 173.324 179.286
G (kJ.mol-1 // kcal.mol-1) -35756.5 // -8546

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.352607 -2.380127 2.856582
Ta 2.418601 2.778034 -0.020965
Ta -2.431213 2.831987 0.407798
Ta 2.789308 -0.090934 2.444502
O 3.523137 -3.879557 -0.283702
O 3.549566 4.139375 0.200309
O -3.665902 4.052273 -0.004421
O 0.878104 -1.048464 0.986433
O -1.371363 -1.091812 -0.792096
O 0.857497 0.807304 -1.018018
O -0.990883 0.989188 1.007188
O -3.192788 -1.045766 1.043884
O 2.788330 -1.203541 -1.320136
O 4.139867 0.210116 3.574437
O 3.049395 1.324201 1.159116
O 0.248735 3.569807 4.088298
O 1.201764 1.149588 3.101655
O -1.040289 0.856994 -3.220516
O -1.260789 -1.232566 2.862683
O -1.392381 2.725292 -1.257501
O -0.278295 3.431538 -3.847579
O 1.072518 3.174840 1.365989
O 0.994681 -3.118701 -1.105037
O 3.395799 -1.549183 1.339463
O 4.071951 -0.097320 -3.558415
O 3.627301 1.663329 -1.420030
O -3.468429 1.570441 1.474651
O 1.730307 -1.429034 3.670662
O 1.593845 1.189364 -3.399143
O -1.553220 1.439549 3.433061
O -3.834179 -0.232727 3.656912
O -1.452194 3.610234 1.807009
O 1.381159 -3.483407 1.586619
O 1.346511 3.257329 -1.560719
O -0.118422 -3.627737 4.047596
W -0.095211 2.212028 -2.591853
W -0.020346 2.474638 2.759383
W 2.271598 -2.688969 0.040034
W -2.602416 0.095263 2.469523
W 2.865067 0.322218 -2.367029
As -0.195821 -0.159669 -0.051189
H -2.525007 -1.116115 0.261162

Total CPs

Type CP Number
3,-3 42
3,+1 22
3,-1 58
3,+3 5

CP type: (3,-3) Atom

CP # x y z rho
1 0.352607 -2.380127 2.856582 0.3882647E+07
2 2.418601 2.778034 -0.020965 0.3882647E+07
3 -2.431213 2.831987 0.407798 0.3882647E+07
4 2.789308 -0.090934 2.444502 0.3882647E+07
5 3.523137 -3.879557 -0.283702 0.3192365E+03
6 3.549566 4.139375 0.200309 0.3191437E+03
7 -3.665902 4.052273 -0.004421 0.3191515E+03
8 0.878104 -1.048464 0.986433 0.3189826E+03
9 -1.371363 -1.091812 -0.792096 0.3192340E+03
10 0.857497 0.807304 -1.018018 0.3190485E+03
11 -0.990883 0.989188 1.007188 0.3189727E+03
12 -3.192788 -1.045766 1.043884 0.3187610E+03
13 2.788330 -1.203541 -1.320136 0.3188404E+03
14 4.139867 0.210116 3.574437 0.3191305E+03
15 3.049395 1.324201 1.159116 0.3188140E+03
16 0.248735 3.569807 4.088298 0.3192903E+03
17 1.201764 1.149588 3.101655 0.3189369E+03
18 -1.040289 0.856994 -3.220516 0.3192487E+03
19 -1.260789 -1.232566 2.862683 0.3187921E+03
20 -1.392381 2.725292 -1.257501 0.3187625E+03
21 -0.278295 3.431538 -3.847579 0.3192286E+03
22 1.072518 3.174840 1.365989 0.3188352E+03
23 0.994681 -3.118701 -1.105037 0.3192497E+03
24 3.395799 -1.549183 1.339463 0.3188997E+03
25 4.071951 -0.097320 -3.558415 0.3192760E+03
26 3.627301 1.663329 -1.420030 0.3190246E+03
27 -3.468429 1.570441 1.474651 0.3189068E+03
28 1.730307 -1.429034 3.670662 0.3189412E+03
29 1.593845 1.189364 -3.399143 0.3189859E+03
30 -1.553220 1.439549 3.433061 0.3189311E+03
31 -3.834179 -0.232727 3.656912 0.3193037E+03
32 -1.452194 3.610234 1.807009 0.3189515E+03
33 1.381159 -3.483407 1.586619 0.3188777E+03
34 1.346511 3.257329 -1.560719 0.3188979E+03
35 -0.118422 -3.627737 4.047596 0.3191402E+03
36 -0.095211 2.212028 -2.591853 0.4361414E+07
37 -0.020346 2.474638 2.759383 0.4361415E+07
38 2.271598 -2.688969 0.040034 0.4361414E+07
39 -2.602416 0.095263 2.469523 0.4361415E+07
40 2.865067 0.322218 -2.367029 0.4361416E+07
41 -0.195821 -0.159669 -0.051189 0.4276098E+05
42 -2.525007 -1.116115 0.261162 0.4083517E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.015291 1.405114 2.203760 0.2857612E-01 0.1096088E+00 0.1562805E-01 0.1679215E+01 -0.3041276E+01 0.2593717E-01 -0.2447214E-01 0.1465034E-02
44 -0.051577 2.859919 -0.022287 0.3554446E-02 0.1347550E-01 0.1609533E-03 0.4233389E+00 -0.1529641E+01 0.2483612E-02 -0.1598350E-02 0.8852622E-03
46 -2.180919 1.451395 1.109833 0.2838747E-01 0.1080700E+00 0.1546569E-01 0.1684428E+01 -0.3331137E+01 0.2559651E-01 -0.2417551E-01 0.1420996E-02
47 1.513407 -0.682170 -0.540796 0.8844909E-02 0.3580809E-01 0.9873115E-03 0.7279825E+00 -0.1404196E+01 0.7054167E-02 -0.5156312E-02 0.1897855E-02
49 -0.679361 1.477104 -0.592267 0.9562205E-02 0.3646929E-01 0.1081592E-02 0.8139841E+00 -0.1464314E+01 0.7315107E-02 -0.5512893E-02 0.1802215E-02
53 -1.829306 -0.308992 0.693115 0.1275070E-01 0.5079281E-01 0.2048249E-02 0.9441356E+00 -0.1442551E+01 0.1046361E-01 -0.8229009E-02 0.2234597E-02
54 0.508782 0.449043 1.751415 0.6778737E-02 0.2643598E-01 0.5233447E-03 0.6328962E+00 -0.1379296E+01 0.5103131E-02 -0.3597267E-02 0.1505864E-02
59 -1.126387 2.251652 1.457535 0.2219409E-01 0.7605909E-01 0.7430688E-02 0.1588026E+01 -0.2900112E+01 0.1770917E-01 -0.1640357E-01 0.1305599E-02
60 -0.651274 -0.602034 1.574550 0.1031329E-01 0.3928884E-01 0.1285529E-02 0.8570499E+00 -0.1490447E+01 0.7951160E-02 -0.6080110E-02 0.1871049E-02
62 -0.078581 0.033731 2.896673 0.4474269E-02 0.1765407E-01 0.3423003E-03 0.4742111E+00 -0.2656661E+01 0.3291169E-02 -0.2168819E-02 0.1122350E-02
65 1.659960 0.493801 0.535380 0.6012045E-02 0.2219935E-01 0.3704481E-03 0.6170353E+00 -0.1382181E+01 0.4270632E-02 -0.2991428E-02 0.1279205E-02
66 2.023273 1.912270 -1.957308 0.1175484E-01 0.4639103E-01 0.1418009E-02 0.9026930E+00 -0.1203344E+01 0.9476707E-02 -0.7355657E-02 0.2121050E-02
68 2.879411 -0.035822 0.010357 0.3926160E-02 0.1525634E-01 0.2223059E-03 0.4413427E+00 -0.1728027E+01 0.2823277E-02 -0.1832468E-02 0.9908089E-03
69 -0.901754 0.148738 -1.806837 0.7483891E-02 0.2688768E-01 0.9229547E-03 0.7338471E+00 -0.3891124E+01 0.5303423E-02 -0.3884927E-02 0.1418496E-02
72 1.027148 -2.221587 1.424719 0.2977619E-01 0.1155551E+00 0.1854054E-01 0.1705843E+01 -0.4454374E+01 0.2747247E-01 -0.2605617E-01 0.1416304E-02
79 0.560245 1.739073 0.489577 0.5710979E-02 0.2090755E-01 0.3206592E-03 0.6013966E+00 -0.1358102E+01 0.4008497E-02 -0.2790107E-02 0.1218391E-02
80 2.130760 1.487435 -0.987978 0.1594871E-01 0.5300563E-01 0.2598775E-02 0.1313713E+01 -0.1655205E+01 0.1173570E-01 -0.1021999E-01 0.1515711E-02
90 2.102851 -0.979532 1.426079 0.2487972E-01 0.9296498E-01 0.1034672E-01 0.1571699E+01 -0.2406269E+01 0.2158221E-01 -0.1992317E-01 0.1659040E-02
91 1.509242 -1.028351 2.228754 0.1974192E-01 0.6400927E-01 0.4446064E-02 0.1552456E+01 -0.1983811E+01 0.1480869E-01 -0.1361507E-01 0.1193625E-02
93 1.764457 1.848796 1.841430 0.1137931E-01 0.5341029E-01 0.1933239E-02 0.7427591E+00 -0.1276708E+01 0.1055467E-01 -0.7756772E-02 0.2797900E-02
94 1.463622 1.964451 -0.790075 0.2273265E-01 0.8370451E-01 0.8445309E-02 0.1501809E+01 -0.2465067E+01 0.1918859E-01 -0.1745105E-01 0.1737536E-02
113 1.073526 1.123358 -2.210003 0.2919733E-01 0.1192797E+00 0.1977768E-01 0.1599382E+01 -0.4670079E+01 0.2782885E-01 -0.2583778E-01 0.1991068E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.767459 -0.612482 -0.410002 0.1970845E+00 0.5282555E+00 0.1451002E+01 0.8706761E+01 0.1551049E-01 0.2796840E+00 -0.4273042E+00 -0.1476201E+00
48 -2.892276 -0.503821 1.696238 0.1543550E+00 0.5832008E+00 0.1244256E+01 0.5248029E+01 0.7473902E-01 0.2247274E+00 -0.3036546E+00 -0.7892720E-01
50 -3.095645 3.487991 0.186485 0.2158605E+00 0.8156118E+00 0.2523530E+01 0.6562738E+01 0.4042574E-02 0.3589622E+00 -0.5140215E+00 -0.1550593E+00
51 -2.970705 2.152628 0.973936 0.1386541E+00 0.5564535E+00 0.1047487E+01 0.4599800E+01 0.4814896E-01 0.1993912E+00 -0.2596690E+00 -0.6027782E-01
52 -2.672817 -1.098601 0.437520 0.2848107E+00 -0.1318608E+01 0.4351868E+01 -0.6443050E+01 0.9216822E-03 0.1342260E+00 -0.5981040E+00 -0.4638780E+00
55 -1.882030 -0.607259 2.669396 0.1447718E+00 0.5989979E+00 0.1166224E+01 0.4591923E+01 0.3516340E-01 0.2144393E+00 -0.2791292E+00 -0.6468985E-01
56 -1.764272 0.532900 1.701491 0.5388042E-01 0.2082443E+00 0.1138336E+00 0.2543460E+01 0.1348824E-01 0.5677660E-01 -0.6149212E-01 -0.4715518E-02
57 -1.679164 1.866810 0.690732 0.4460488E-01 0.1870432E+00 0.8534315E-01 0.2066848E+01 0.3303669E-01 0.4728178E-01 -0.4780276E-01 -0.5209752E-03
58 -1.874685 2.767635 -0.473256 0.1274556E+00 0.5661579E+00 0.9534665E+00 0.3928927E+01 0.4180765E-01 0.1870427E+00 -0.2325459E+00 -0.4550321E-01
61 -1.902469 3.240188 1.155259 0.1681330E+00 0.6492288E+00 0.1540339E+01 0.5436304E+01 0.4605475E-01 0.2552633E+00 -0.3482195E+00 -0.9295614E-01
63 -1.040517 0.042944 -1.890274 0.7518363E-02 0.2719079E-01 0.1164306E-02 0.7312459E+00 0.2482309E+01 0.5360264E-02 -0.3922829E-02 0.1437435E-02
64 -2.033936 0.810483 2.963938 0.1373801E+00 0.5447488E+00 0.9962983E+00 0.4626897E+01 0.3368836E-01 0.1958122E+00 -0.2554371E+00 -0.5962496E-01
67 0.670856 2.748042 -2.038001 0.1081266E+00 0.4355593E+00 0.5877302E+00 0.3882579E+01 0.1071166E-01 0.1430554E+00 -0.1772210E+00 -0.3416561E-01
70 -0.779147 2.478303 -1.875703 0.1431096E+00 0.5868977E+00 0.1135260E+01 0.4597254E+01 0.2848336E-01 0.2102379E+00 -0.2737513E+00 -0.6351344E-01
75 -0.835776 1.918682 3.096652 0.1346885E+00 0.5228993E+00 0.9358536E+00 0.4663862E+01 0.2797667E-01 0.1887637E+00 -0.2468025E+00 -0.5803883E-01
76 0.373351 1.476701 -1.765806 0.5778785E-01 0.2268295E+00 0.1395833E+00 0.2624065E+01 0.3089067E-01 0.6260556E-01 -0.6850374E-01 -0.5898178E-02
77 -0.779553 3.053217 2.241880 0.1064315E+00 0.4206860E+00 0.5593807E+00 0.3915366E+01 0.1963559E-01 0.1387452E+00 -0.1723188E+00 -0.3357365E-01
78 -0.500048 -1.767028 2.850526 0.1233923E+00 0.5435816E+00 0.8873365E+00 0.3876993E+01 0.3157495E-01 0.1784078E+00 -0.2209203E+00 -0.4251245E-01
81 -0.576482 0.393463 0.456058 0.1642221E+00 0.4091125E+00 0.9428171E+00 0.8295129E+01 0.8377112E-02 0.2095871E+00 -0.3168962E+00 -0.1073090E+00
82 0.311857 0.302173 -0.520372 0.1745003E+00 0.4443108E+00 0.1100569E+01 0.8451230E+01 0.2082130E-01 0.2305090E+00 -0.3499403E+00 -0.1194313E+00
83 0.795483 1.673558 -2.991695 0.8855718E-01 0.3382879E+00 0.3647430E+00 0.3583987E+01 0.1717016E-01 0.1068988E+00 -0.1292256E+00 -0.2232681E-01
85 1.543063 -1.830277 0.505923 0.5284282E-01 0.2090283E+00 0.1131637E+00 0.2453116E+01 0.1722559E-01 0.5620349E-01 -0.6014991E-01 -0.3946423E-02
86 0.597685 -1.679065 1.877618 0.5098606E-01 0.2171710E+00 0.1189232E+00 0.2224490E+01 0.2676193E-01 0.5632412E-01 -0.5835548E-01 -0.2031360E-02
87 0.099441 -3.051523 3.496356 0.2137228E+00 0.8123737E+00 0.2481856E+01 0.6480504E+01 0.2595968E-02 0.3547536E+00 -0.5064137E+00 -0.1516602E+00
88 0.638412 1.763744 2.928291 0.1840645E+00 0.7659787E+00 0.1958313E+01 0.5358129E+01 0.2571218E-01 0.2986720E+00 -0.4058493E+00 -0.1071773E+00
89 0.897785 -2.952505 2.172243 0.1310181E+00 0.5299203E+00 0.9311008E+00 0.4394961E+01 0.5506873E-01 0.1853608E+00 -0.2382416E+00 -0.5288077E-01
92 1.090271 -1.867234 3.285882 0.1755428E+00 0.6657715E+00 0.1657513E+01 0.5696303E+01 0.3498151E-01 0.2689801E+00 -0.3715173E+00 -0.1025372E+00
95 0.560732 2.836591 2.009990 0.1547463E+00 0.6279816E+00 0.1325341E+01 0.4894408E+01 0.1939546E-01 0.2327302E+00 -0.3084650E+00 -0.7573480E-01
96 1.798973 -0.569872 1.686518 0.2998618E-01 0.1195120E+00 0.3090159E-01 0.1668797E+01 0.1251856E+00 0.2822871E-01 -0.2657943E-01 0.1649278E-02
97 1.817618 0.546349 -1.669234 0.3960328E-01 0.1540360E+00 0.5473104E-01 0.2058462E+01 0.1097957E+00 0.3888423E-01 -0.3925945E-01 -0.3752195E-03
98 2.813876 -0.492467 -1.802165 0.1734709E+00 0.7357561E+00 0.1731542E+01 0.5053479E+01 0.4450342E-01 0.2775480E+00 -0.3711570E+00 -0.9360898E-01
99 1.793644 -3.091965 0.865369 0.1402069E+00 0.5250720E+00 0.9956982E+00 0.4966034E+01 0.2068777E-01 0.1961589E+00 -0.2610498E+00 -0.6489090E-01
100 1.581436 -2.915053 -0.578231 0.2250570E+00 0.8734208E+00 0.2820523E+01 0.6569676E+01 0.1647068E-01 0.3846573E+00 -0.5509593E+00 -0.1663021E+00
101 1.591368 1.787298 -0.547636 0.2355847E-01 0.8962241E-01 0.1522781E-01 0.1488590E+01 0.6591509E+00 0.2049586E-01 -0.1858612E-01 0.1909742E-02
103 1.843075 3.017225 -0.840617 0.1447645E+00 0.5809996E+00 0.1140960E+01 0.4733773E+01 0.2016053E-01 0.2114299E+00 -0.2776100E+00 -0.6618003E-01
104 1.702649 2.974484 0.717458 0.1259708E+00 0.5461873E+00 0.9307382E+00 0.3993819E+01 0.1497723E-01 0.1819218E+00 -0.2272967E+00 -0.4537493E-01
105 1.952843 0.561714 2.782882 0.8703001E-01 0.3806166E+00 0.4182644E+00 0.3094381E+01 0.5005203E-01 0.1125100E+00 -0.1298658E+00 -0.1735582E-01
106 2.174496 0.788528 -2.906324 0.1801559E+00 0.6902754E+00 0.1738435E+01 0.5736827E+01 0.6450775E-01 0.2800455E+00 -0.3875222E+00 -0.1074767E+00
107 3.033682 2.182038 -0.758762 0.7919897E-01 0.3417380E+00 0.3344983E+00 0.2945229E+01 0.2891676E-01 0.9889369E-01 -0.1123529E+00 -0.1345920E-01
108 2.947267 -3.331723 -0.133998 0.2312471E+00 0.8621498E+00 0.2905168E+01 0.6963449E+01 0.2265645E-01 0.3938390E+00 -0.5721405E+00 -0.1783015E+00
109 2.851130 -2.072572 0.725683 0.1069783E+00 0.4298708E+00 0.5707028E+00 0.3864574E+01 0.9252321E-02 0.1408646E+00 -0.1742616E+00 -0.3339692E-01
110 2.746399 2.002575 0.604318 0.1273402E+00 0.5422188E+00 0.9251239E+00 0.4096201E+01 0.4221416E-01 0.1829130E+00 -0.2302713E+00 -0.4735831E-01
111 3.098567 -0.867040 1.850226 0.1481566E+00 0.5831197E+00 0.1187542E+01 0.4902196E+01 0.2423224E-01 0.2162936E+00 -0.2868072E+00 -0.7051365E-01
112 3.027450 3.510829 0.097784 0.2167529E+00 0.7911540E+00 0.2481049E+01 0.6812298E+01 0.9210466E-02 0.3564247E+00 -0.5150609E+00 -0.1586362E+00
114 3.517033 0.095332 -3.011230 0.2374643E+00 0.8718033E+00 0.3032098E+01 0.7197667E+01 0.6824140E-02 0.4067568E+00 -0.5955628E+00 -0.1888060E+00
115 3.516375 0.070441 3.052242 0.2150865E+00 0.7906706E+00 0.2457579E+01 0.6729345E+01 0.3492397E-02 0.3534741E+00 -0.5092805E+00 -0.1558064E+00
116 -3.268169 -0.080780 3.111048 0.2405719E+00 0.8988500E+00 0.3162258E+01 0.7134016E+01 0.5281578E-02 0.4169921E+00 -0.6092717E+00 -0.1922796E+00
117 -3.042079 0.880967 1.933047 0.1319735E+00 0.5019390E+00 0.8774134E+00 0.4696490E+01 0.5406836E-02 0.1818795E+00 -0.2382742E+00 -0.5639473E-01
118 -2.149697 -1.093204 -0.049889 0.6666004E-01 0.1358923E+00 0.1833941E+00 0.5557261E+01 0.1054295E-01 0.5411494E-01 -0.7425679E-01 -0.2014185E-01
119 -0.599763 1.476867 -2.929370 0.2251283E+00 0.8789186E+00 0.2837153E+01 0.6532028E+01 0.1929655E-01 0.3856998E+00 -0.5516699E+00 -0.1659701E+00
120 -0.505904 1.702534 1.850387 0.3807150E-01 0.1431442E+00 0.4819090E-01 0.2074146E+01 0.6073248E-01 0.3622829E-01 -0.3667053E-01 -0.4422345E-03
121 -0.191720 2.869893 -3.270290 0.2298086E+00 0.8580394E+00 0.2869511E+01 0.6924417E+01 0.2211936E-01 0.3905658E+00 -0.5666218E+00 -0.1760560E+00
122 0.124609 3.067094 3.478076 0.2405336E+00 0.8715452E+00 0.3091589E+01 0.7355567E+01 0.3039246E-02 0.4123704E+00 -0.6068545E+00 -0.1944841E+00
123 2.536570 -1.900692 -0.668843 0.9712223E-01 0.4061468E+00 0.4954734E+00 0.3481725E+01 0.3042572E-01 0.1266116E+00 -0.1516865E+00 -0.2507492E-01
124 2.917365 0.663096 1.758190 0.1424750E+00 0.6083321E+00 0.1186528E+01 0.4402540E+01 0.9478296E-02 0.2129806E+00 -0.2738782E+00 -0.6089760E-01
125 3.267598 1.044974 -1.853980 0.2006315E+00 0.7469913E+00 0.2157797E+01 0.6343023E+01 0.3996723E-01 0.3219228E+00 -0.4570979E+00 -0.1351750E+00
126 0.318034 -0.588679 0.448749 0.1696728E+00 0.4316299E+00 0.1036565E+01 0.8302111E+01 0.3497394E-02 0.2212483E+00 -0.3345891E+00 -0.1133408E+00
127 2.218129 -0.797711 3.073294 0.9383362E-01 0.3933558E+00 0.4644476E+00 0.3394364E+01 0.3143228E-01 0.1211923E+00 -0.1440457E+00 -0.2285338E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
71 0.014310 2.441898 -0.017388 0.3405755E-02 0.1322672E-01 0.8553509E-04 0.4016519E+00 -0.4805690E+00 0.2425810E-02 -0.1544939E-02 0.8808712E-03
73 0.000419 0.008876 2.414598 0.4158017E-02 0.1664972E-01 0.1425354E-03 0.4449898E+00 -0.1312873E+00 0.3083660E-02 -0.2004890E-02 0.1078770E-02
74 2.345982 -0.029003 0.052031 0.3586379E-02 0.1417416E-01 0.9441023E-04 0.4085164E+00 -0.2031269E+00 0.2603625E-02 -0.1663711E-02 0.9399142E-03
84 1.061729 1.099005 1.072560 0.3662578E-02 0.1362315E-01 0.7069589E-04 0.4401970E+00 -0.3391916E+00 0.2520394E-02 -0.1635001E-02 0.8853928E-03
102 1.931983 1.807202 -1.832669 0.1168260E-01 0.4608121E-01 0.1058301E-02 0.8994737E+00 -0.6897414E+00 0.9407237E-02 -0.7294171E-02 0.2113066E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 86 1 13 2.355192 2.357120 27
2 78 1 24 1.979893 1.980130 26
3 92 1 33 1.861548 1.861650 26
4 89 1 39 1.971789 1.972256 27
5 87 1 41 1.787992 1.787999 24
6 108 2 5 1.757457 1.757482 22
7 76 3 15 2.314705 2.316041 27
8 119 3 23 1.767626 1.767786 24
9 70 3 25 1.930437 1.930624 24
10 121 3 26 1.759993 1.760021 24
11 83 3 34 2.133183 2.133948 26
12 67 3 40 2.057780 2.058276 25
13 120 4 16 2.493730 2.495011 29
14 122 4 21 1.742933 1.742942 24
15 88 4 22 1.834792 1.835104 24
16 95 4 27 1.904254 1.904538 27
17 75 4 35 1.968490 1.969123 25
18 77 4 38 2.060772 2.061587 26
19 85 5 13 2.351330 2.352631 27
20 123 5 18 2.079320 2.079522 25
21 100 5 28 1.768154 1.768290 24
22 109 5 29 2.061906 2.062449 24
23 99 5 39 1.953443 1.953989 26
24 112 6 8 1.783618 1.783617 22
25 101 6 15 2.704615 2.707202 31
26 110 6 20 1.975886 1.976041 25
27 104 6 27 1.973078 1.973398 24
28 107 6 31 2.158913 2.159586 25
29 103 6 40 1.936477 1.936929 24
30 50 7 9 1.784230 1.784237 26
31 57 7 16 2.414483 2.416575 32
32 58 7 25 1.965649 1.965835 28
33 51 7 32 1.950767 1.951153 26
34 61 7 38 1.876682 1.876846 29
35 56 10 16 2.352565 2.353847 30
36 48 10 17 1.919096 1.920260 26
37 55 10 24 1.928126 1.928376 26
38 117 10 32 1.978863 1.979503 25
39 64 10 35 1.958653 1.959271 26
40 116 10 37 1.742042 1.742054 23
41 96 11 13 2.587572 2.589097 31
42 115 11 19 1.786447 1.786457 24
43 124 11 20 1.929369 1.929579 26
44 105 11 22 2.119208 2.119404 25
45 111 11 29 1.927545 1.927905 24
46 127 11 33 2.101301 2.101939 27
47 97 12 15 2.466876 2.468854 30
48 98 12 18 1.851976 1.852199 24
49 114 12 30 1.746992 1.746999 22
50 125 12 31 1.810079 1.810274 27
51 106 12 34 1.852891 1.853406 22
52 126 13 36 1.737795 1.737832 24
53 63 14 23 3.131243 3.186515 35
54 45 14 36 1.673240 1.673289 23
55 118 14 42 1.562318 1.565883 22
56 82 15 36 1.726057 1.726158 23
57 81 16 36 1.752758 1.752782 23
58 52 17 42 1.031278 1.031344 20

Timing

Factor
Cpu 135353.44
System 330.00
Elapsed 136553.03


Report data Creative Commons License
This HTML file Creative Commons License