GENERAL INFO

Title: /AsTaW As01Ta06W06O40-1H-iso-263692813
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114822
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta6W6
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: -8
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 0.55
System 0.03
Elapsed 5.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 3.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 4.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -388.8287 eV
Kinetic Energy 431.8167 eV
Coulomb (Steric+OrbInt) Energy -18.2541 eV
XC Energy -435.4565 eV
Solvation -75.6303 eV
Total Bonding Energy -486.3529 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063143
Orthogonalized Fragments: 0.00044220986157
SCF: 0.00031422183234

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
-8.93936691 6.62914805 -1.83575575 11.27953385

Quadrupole moment

XX YY ZZ XY XZ YZ
38.11895219 -33.91541138 -22.66408173 5.06094967 -7.53559160 -43.17990186

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.885782 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.761 42.016 238.293 330.070
Internal Energy (kcal.mol-1): 0.889 0.889 128.437 130.215
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.826 234.788
G (kJ.mol-1 // kcal.mol-1) -46790.4 // -11183.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.126129 -2.582645 2.596559
Ta -0.120904 -2.581491 -2.601625
Ta 0.141528 2.562921 -2.625628
Ta -0.066440 2.587091 2.611831
Ta -2.567776 -0.127130 -2.651460
Ta 2.589152 -0.110841 2.618616
W 2.566866 -2.586672 0.120952
W 2.577736 2.579269 -0.089362
W -2.497822 2.526610 0.101928
W -2.572254 -2.566442 -0.127237
W -2.559412 0.097436 2.579945
W 2.581857 0.093264 -2.565257
O 0.959620 -0.966074 1.001814
O -0.990632 -0.977628 -1.010386
O 0.986521 0.977006 -0.998305
O -0.991905 1.011289 0.938358
O -3.018784 -1.115074 1.148921
O 3.024551 -1.147558 -1.151417
O -3.028493 1.219250 -1.116711
O 3.037950 1.197512 1.131414
O 1.224069 -1.147309 -3.068757
O 1.217919 1.228755 3.131249
O -1.196970 1.211066 -3.103890
O -1.233404 -1.147643 3.083801
O -1.177790 3.051531 -1.119048
O -1.208407 -2.993791 1.138151
O 1.209561 3.096090 1.148657
O 1.190516 -3.006821 -1.137323
O 3.457063 -1.560485 1.470646
O -3.467576 -1.531698 -1.477228
O 3.440596 1.506679 -1.515382
O -3.418247 1.529449 1.495424
O 1.545390 -1.551604 3.503848
O 1.610931 1.497589 -3.480712
O -1.580292 1.509906 3.437504
O -1.557732 -1.565063 -3.532548
O -1.580622 -3.471055 -1.495236
O -1.583943 3.447824 1.477427
O 1.562431 -3.482624 1.488540
O 1.585397 3.441063 -1.501560
O -0.234031 -3.862669 3.796616
O 0.239972 -3.866224 -3.795627
O -0.154353 3.858270 -3.825865
O 0.170227 3.876044 3.828855
O 3.790816 -3.782003 -0.258907
O 3.834395 3.766185 0.203460
O -3.843754 3.852006 -0.212779
O -3.809117 -3.748677 0.254873
O -3.887597 0.221592 -3.813109
O -3.839478 -0.200014 3.735152
O 3.904546 0.191572 3.799251
O 3.850380 -0.238063 -3.726116
As 0.001657 -0.012311 -0.024406
H -4.389943 3.706343 -1.011611

Total CPs

Type CP Number
3,-3 54
3,+3 12
3,-1 78
3,+1 37

CP type: (3,-3) Atom

CP # x y z rho
1 0.126129 -2.582645 2.596559 0.3882646E+07
2 -0.120904 -2.581491 -2.601625 0.3882646E+07
3 0.141528 2.562921 -2.625628 0.3882646E+07
4 -0.066440 2.587091 2.611831 0.3882646E+07
5 -2.567776 -0.127130 -2.651460 0.3882647E+07
6 2.589152 -0.110841 2.618616 0.3882647E+07
7 2.566866 -2.586672 0.120952 0.4361415E+07
8 2.577736 2.579269 -0.089362 0.4361415E+07
9 -2.497822 2.526610 0.101928 0.4361413E+07
10 -2.572254 -2.566442 -0.127237 0.4361415E+07
11 -2.559412 0.097436 2.579945 0.4361415E+07
12 2.581857 0.093264 -2.565257 0.4361414E+07
13 0.959620 -0.966074 1.001814 0.3190238E+03
14 -0.990632 -0.977628 -1.010386 0.3190139E+03
15 0.986521 0.977006 -0.998305 0.3190295E+03
16 -0.991905 1.011289 0.938358 0.3190060E+03
17 -3.018784 -1.115074 1.148921 0.3188577E+03
18 3.024551 -1.147558 -1.151417 0.3188560E+03
19 -3.028493 1.219250 -1.116711 0.3189555E+03
20 3.037950 1.197512 1.131414 0.3188584E+03
21 1.224069 -1.147309 -3.068757 0.3188497E+03
22 1.217919 1.228755 3.131249 0.3188194E+03
23 -1.196970 1.211066 -3.103890 0.3188147E+03
24 -1.233404 -1.147643 3.083801 0.3188604E+03
25 -1.177790 3.051531 -1.119048 0.3189115E+03
26 -1.208407 -2.993791 1.138151 0.3188561E+03
27 1.209561 3.096090 1.148657 0.3188375E+03
28 1.190516 -3.006821 -1.137323 0.3188537E+03
29 3.457063 -1.560485 1.470646 0.3189095E+03
30 -3.467576 -1.531698 -1.477228 0.3189088E+03
31 3.440596 1.506679 -1.515382 0.3189192E+03
32 -3.418247 1.529449 1.495424 0.3189437E+03
33 1.545390 -1.551604 3.503848 0.3188624E+03
34 1.610931 1.497589 -3.480712 0.3188974E+03
35 -1.580292 1.509906 3.437504 0.3189004E+03
36 -1.557732 -1.565063 -3.532548 0.3188636E+03
37 -1.580622 -3.471055 -1.495236 0.3189006E+03
38 -1.583943 3.447824 1.477427 0.3189697E+03
39 1.562431 -3.482624 1.488540 0.3188970E+03
40 1.585397 3.441063 -1.501560 0.3189096E+03
41 -0.234031 -3.862669 3.796616 0.3191200E+03
42 0.239972 -3.866224 -3.795627 0.3191211E+03
43 -0.154353 3.858270 -3.825865 0.3191256E+03
44 0.170227 3.876044 3.828855 0.3191290E+03
45 3.790816 -3.782003 -0.258907 0.3192401E+03
46 3.834395 3.766185 0.203460 0.3192370E+03
47 -3.843754 3.852006 -0.212779 0.3187001E+03
48 -3.809117 -3.748677 0.254873 0.3192382E+03
49 -3.887597 0.221592 -3.813109 0.3191181E+03
50 -3.839478 -0.200014 3.735152 0.3192562E+03
51 3.904546 0.191572 3.799251 0.3191090E+03
52 3.850380 -0.238063 -3.726116 0.3192494E+03
53 0.001657 -0.012311 -0.024406 0.4276085E+05
54 -4.389943 3.706343 -1.011611 0.4606859E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.103530 1.110480 -1.182857 0.4925085E-02 0.1863640E-01 0.1262423E-03 0.5271577E+00 -0.2172276E+00 0.3515414E-02 -0.2371727E-02 0.1143687E-02
73 -2.328253 -0.014489 -0.062767 0.4586361E-02 0.1902592E-01 0.1652865E-03 0.4585442E+00 -0.4273407E+00 0.3534497E-02 -0.2312513E-02 0.1221984E-02
82 -1.104525 -1.084487 1.156991 0.4970453E-02 0.1895933E-01 0.1317401E-03 0.5261588E+00 -0.1672514E+00 0.3575539E-02 -0.2411246E-02 0.1164293E-02
105 0.053219 2.351805 -0.020675 0.4358962E-02 0.1777080E-01 0.1410734E-03 0.4510360E+00 -0.3089421E+00 0.3295770E-02 -0.2148840E-02 0.1146931E-02
108 -0.011268 0.002461 -2.401393 0.4204013E-02 0.1646512E-01 0.1274471E-03 0.4583053E+00 -0.2333506E+00 0.3058606E-02 -0.2000931E-02 0.1057675E-02
109 2.316293 -0.011887 0.028220 0.4500923E-02 0.1832500E-01 0.1523338E-03 0.4613939E+00 -0.3593364E+00 0.3406460E-02 -0.2231670E-02 0.1174790E-02
114 -0.017095 0.050576 2.388584 0.3875546E-02 0.1509786E-01 0.1032266E-03 0.4364348E+00 -0.2197394E+00 0.2790861E-02 -0.1807257E-02 0.9836036E-03
125 1.115711 -1.113013 -1.149804 0.5118188E-02 0.1949395E-01 0.1390432E-03 0.5373290E+00 -0.1707312E+00 0.3685437E-02 -0.2497385E-02 0.1188052E-02
126 1.088323 1.131887 1.159072 0.4634056E-02 0.1707031E-01 0.1070748E-03 0.5199646E+00 -0.1038853E+00 0.3214884E-02 -0.2162189E-02 0.1052695E-02
127 -0.008030 -2.323078 -0.003022 0.4540934E-02 0.1826529E-01 0.1586229E-03 0.4697808E+00 -0.3032439E+00 0.3401744E-02 -0.2237164E-02 0.1164579E-02
153 1.977416 1.964516 -1.983222 0.1195252E-01 0.5401768E-01 0.1386861E-02 0.7970948E+00 -0.9404118E+00 0.1079700E-01 -0.8089575E-02 0.2707423E-02
177 -1.945734 1.976868 1.974421 0.1215474E-01 0.5590670E-01 0.1512417E-02 0.7920001E+00 -0.9350652E+00 0.1116270E-01 -0.8348735E-02 0.2813970E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.219116 3.214794 -0.085513 0.1540813E+00 0.5820816E+00 0.1247976E+01 0.5242589E+01 0.1121882E+00 0.2241642E+00 -0.3028080E+00 -0.7864381E-01
57 -1.743288 0.546643 1.725312 0.4159161E-01 0.1652844E+00 0.6414602E-01 0.2081570E+01 0.2356052E-01 0.4188286E-01 -0.4244461E-01 -0.5617571E-03
62 -3.277030 0.059415 -3.275757 0.2112602E+00 0.7942545E+00 0.2407017E+01 0.6501542E+01 0.2935655E-02 0.3475374E+00 -0.4965111E+00 -0.1489737E+00
63 -3.251026 -0.062470 3.203971 0.2361141E+00 0.8598932E+00 0.2985115E+01 0.7228340E+01 0.2140274E-02 0.4022989E+00 -0.5896245E+00 -0.1873256E+00
64 -2.787141 -0.549234 1.814690 0.1437646E+00 0.6001869E+00 0.1146084E+01 0.4529808E+01 0.1179743E-01 0.2133116E+00 -0.2765765E+00 -0.6326490E-01
66 -3.240148 -3.204766 0.078303 0.2339824E+00 0.8567942E+00 0.2936995E+01 0.7145651E+01 0.4215910E-02 0.3978971E+00 -0.5815956E+00 -0.1836985E+00
68 -2.802320 0.582269 -1.842615 0.9418989E-01 0.4055993E+00 0.4919860E+00 0.3312758E+01 0.1249727E-02 0.1235854E+00 -0.1457710E+00 -0.2218558E-01
69 -3.000470 0.855890 1.997010 0.1266974E+00 0.5006897E+00 0.8276819E+00 0.4398696E+01 0.4228705E-01 0.1752142E+00 -0.2252559E+00 -0.5004176E-01
71 -2.968684 1.983782 0.844467 0.1433321E+00 0.5603440E+00 0.1069553E+01 0.4827593E+01 0.3059449E-01 0.2061037E+00 -0.2721214E+00 -0.6601771E-01
74 -3.030641 -0.867871 -2.022462 0.1105713E+00 0.4543431E+00 0.6568397E+00 0.3863372E+01 0.8168975E-02 0.1488612E+00 -0.1841367E+00 -0.3527544E-01
78 -2.765600 1.820065 -0.549599 0.1711605E+00 0.7287874E+00 0.1694200E+01 0.4989053E+01 0.3052713E-01 0.2729628E+00 -0.3637288E+00 -0.9076599E-01
79 -2.793125 -1.793769 0.549745 0.1258969E+00 0.5204001E+00 0.8544671E+00 0.4187621E+01 0.1248233E-01 0.1775349E+00 -0.2249699E+00 -0.4743492E-01
83 -2.023946 -0.890371 -3.107720 0.1339725E+00 0.5372193E+00 0.9721685E+00 0.4499396E+01 0.8491453E-02 0.1902516E+00 -0.2461984E+00 -0.5594682E-01
87 -1.841052 -2.780150 0.547119 0.1528740E+00 0.6333721E+00 0.1304435E+01 0.4755288E+01 0.1241319E-01 0.2310564E+00 -0.3037699E+00 -0.7271342E-01
88 -1.746299 -1.736255 -0.558992 0.4490960E-01 0.1823313E+00 0.7900479E-01 0.2144456E+01 0.2035393E-01 0.4668028E-01 -0.4777774E-01 -0.1097455E-02
89 -0.541785 -1.738576 -1.767406 0.4293293E-01 0.1845376E+00 0.8165905E-01 0.1965679E+01 0.1699238E-01 0.4587050E-01 -0.4560660E-01 0.2638955E-03
90 -1.786269 2.791102 -0.551087 0.1677182E+00 0.6929665E+00 0.1581724E+01 0.5072255E+01 0.2779198E-01 0.2619487E+00 -0.3506558E+00 -0.8870709E-01
91 -1.997662 3.001424 0.838214 0.1638793E+00 0.6567044E+00 0.1458073E+01 0.5149717E+01 0.1142207E-01 0.2503608E+00 -0.3365455E+00 -0.8618471E-01
92 -1.712683 1.737419 0.509385 0.5889826E-01 0.2361826E+00 0.1459094E+00 0.2601374E+01 0.1826827E-01 0.6496372E-01 -0.7088180E-01 -0.5918082E-02
93 -1.738720 -0.537368 -1.791817 0.4181571E-01 0.1802615E+00 0.7701622E-01 0.1925792E+01 0.1615349E-01 0.4450800E-01 -0.4395063E-01 0.5573713E-03
95 -1.847234 -0.567710 2.834953 0.1612959E+00 0.6648388E+00 0.1458544E+01 0.4953770E+01 0.1134669E-01 0.2480339E+00 -0.3298581E+00 -0.8182421E-01
97 -1.837030 0.583266 -2.881743 0.1299996E+00 0.5498098E+00 0.9620094E+00 0.4181229E+01 0.2097815E-01 0.1874217E+00 -0.2373909E+00 -0.4996922E-01
100 0.574031 -2.795617 -1.823470 0.1154489E+00 0.5014386E+00 0.7661542E+00 0.3761652E+01 0.1540306E-01 0.1621663E+00 -0.1989730E+00 -0.3680668E-01
102 -0.882132 -2.033520 -3.083070 0.1253717E+00 0.5108093E+00 0.8508840E+00 0.4236625E+01 0.9137724E-02 0.1753060E+00 -0.2229097E+00 -0.4760370E-01
106 -0.865772 3.034935 2.010697 0.9871099E-01 0.4150448E+00 0.5247355E+00 0.3500478E+01 0.1303471E-01 0.1297098E+00 -0.1556583E+00 -0.2594857E-01
107 -0.593303 -1.821991 2.842890 0.1080601E+00 0.4677765E+00 0.6639937E+00 0.3611466E+01 0.1618838E-01 0.1483527E+00 -0.1797613E+00 -0.3140859E-01
111 0.616911 1.861023 2.878082 0.1396180E+00 0.5906810E+00 0.1119948E+01 0.4383581E+01 0.1400553E-01 0.2063342E+00 -0.2649982E+00 -0.5866400E-01
113 -0.478063 0.480780 0.435545 0.1769053E+00 0.4613830E+00 0.1168006E+01 0.8326317E+01 0.1340746E-01 0.2369647E+00 -0.3585837E+00 -0.1216190E+00
116 -0.891407 -3.038210 -2.008520 0.1112242E+00 0.4558831E+00 0.6642027E+00 0.3888285E+01 0.1344417E-01 0.1498390E+00 -0.1857072E+00 -0.3586823E-01
117 -0.009560 -2.918222 -0.001146 0.5252383E-02 0.2046128E-01 0.5683484E-03 0.5344917E+00 0.3749964E+01 0.3865896E-02 -0.2616472E-02 0.1249424E-02
118 -0.580655 -2.789206 1.821973 0.1131722E+00 0.4919149E+00 0.7335372E+00 0.3709277E+01 0.1550832E-01 0.1580128E+00 -0.1930469E+00 -0.3503411E-01
119 -0.569608 1.841574 -2.869752 0.1321403E+00 0.5630079E+00 0.1000824E+01 0.4195889E+01 0.1513457E-01 0.1922646E+00 -0.2437772E+00 -0.5151261E-01
120 -0.514670 1.761575 1.737770 0.3771617E-01 0.1590577E+00 0.5908875E-01 0.1837686E+01 0.1676768E-01 0.3868870E-01 -0.3761297E-01 0.1075723E-02
121 -0.866300 2.010227 3.034694 0.1120736E+00 0.4601834E+00 0.6763445E+00 0.3901107E+01 0.1083865E-01 0.1514983E+00 -0.1879507E+00 -0.3645242E-01
123 -0.555912 2.809862 -1.829955 0.1016876E+00 0.4378021E+00 0.5804862E+00 0.3486972E+01 0.3728203E-02 0.1365755E+00 -0.1637005E+00 -0.2712497E-01
128 0.060182 3.280109 3.266279 0.2136563E+00 0.7959398E+00 0.2449404E+01 0.6610879E+01 0.2631663E-02 0.3519009E+00 -0.5048168E+00 -0.1529159E+00
129 0.610622 2.844413 1.834453 0.1167527E+00 0.5021883E+00 0.7750552E+00 0.3826999E+01 0.1515051E-01 0.1637761E+00 -0.2020052E+00 -0.3822906E-01
130 0.903580 3.015083 -2.022399 0.1134838E+00 0.4685882E+00 0.6977304E+00 0.3911814E+01 0.1309142E-01 0.1544743E+00 -0.1918015E+00 -0.3732723E-01
131 -0.016609 3.259129 -3.270693 0.2123261E+00 0.7984540E+00 0.2433833E+01 0.6521822E+01 0.5573508E-02 0.3500496E+00 -0.5004857E+00 -0.1504361E+00
134 0.462916 -0.472791 0.470594 0.1864204E+00 0.5040906E+00 0.1346920E+01 0.8316241E+01 0.1478545E-02 0.2586876E+00 -0.3913525E+00 -0.1326649E+00
135 0.476356 0.463650 -0.493956 0.1845087E+00 0.4972441E+00 0.1317220E+01 0.8287146E+01 0.3833228E-02 0.2545713E+00 -0.3848315E+00 -0.1302602E+00
137 0.527690 -1.733814 1.759050 0.4291076E-01 0.1851325E+00 0.8209165E-01 0.1957677E+01 0.2186035E-01 0.4595664E-01 -0.4563016E-01 0.3264748E-03
138 0.072149 -3.272079 -3.243383 0.2123382E+00 0.7974025E+00 0.2430953E+01 0.6531043E+01 0.3757181E-02 0.3498950E+00 -0.5004394E+00 -0.1505444E+00
139 1.729325 -1.741545 0.551825 0.4135894E-01 0.1652695E+00 0.6356014E-01 0.2062384E+01 0.2221343E-01 0.4174696E-01 -0.4217655E-01 -0.4295873E-03
141 -0.066530 -3.270610 3.241533 0.2120064E+00 0.7969842E+00 0.2424650E+01 0.6517462E+01 0.4294517E-02 0.3492605E+00 -0.4992749E+00 -0.1500144E+00
142 0.547473 1.729729 -1.772477 0.4249352E-01 0.1826941E+00 0.7983571E-01 0.1951761E+01 0.1514886E-01 0.4530631E-01 -0.4493910E-01 0.3672081E-03
145 0.878648 -2.026486 3.066221 0.1307891E+00 0.5301967E+00 0.9282160E+00 0.4379879E+01 0.1310396E-01 0.1851244E+00 -0.2376995E+00 -0.5257517E-01
146 0.591149 -1.820094 -2.837028 0.1126013E+00 0.4844194E+00 0.7188971E+00 0.3735059E+01 0.1721117E-01 0.1561255E+00 -0.1911462E+00 -0.3502068E-01
148 1.748312 0.524837 -1.746820 0.4558767E-01 0.1839448E+00 0.8152257E-01 0.2179405E+01 0.1209519E-01 0.4736122E-01 -0.4873625E-01 -0.1375026E-02
149 1.747289 1.744221 -0.535338 0.4240317E-01 0.1704842E+00 0.6805550E-01 0.2084137E+01 0.2428806E-01 0.4321872E-01 -0.4381639E-01 -0.5976655E-03
150 0.918810 1.991094 -3.065529 0.1201203E+00 0.4892323E+00 0.7818593E+00 0.4118999E+01 0.1792255E-01 0.1655032E+00 -0.2086983E+00 -0.4319513E-01
151 1.829341 -2.796558 -0.549528 0.1517395E+00 0.6296033E+00 0.1285471E+01 0.4724732E+01 0.1177449E-01 0.2288800E+00 -0.3003592E+00 -0.7147917E-01
154 1.844812 2.840788 0.570264 0.1501489E+00 0.6133241E+00 0.1238863E+01 0.4765698E+01 0.1319047E-01 0.2240089E+00 -0.2946868E+00 -0.7067789E-01
155 2.027784 -0.874393 3.076026 0.1268120E+00 0.5121800E+00 0.8680681E+00 0.4306499E+01 0.3870652E-02 0.1772676E+00 -0.2264902E+00 -0.4922262E-01
156 1.853552 -0.568047 -2.819677 0.1536639E+00 0.6329058E+00 0.1309567E+01 0.4799847E+01 0.9473498E-02 0.2320614E+00 -0.3058964E+00 -0.7383498E-01
157 1.734272 -0.523267 1.771583 0.3977295E-01 0.1708621E+00 0.6831806E-01 0.1869019E+01 0.1836793E-01 0.4178304E-01 -0.4085056E-01 0.9324848E-03
158 2.021421 -3.048391 0.850010 0.1525149E+00 0.5908300E+00 0.1221229E+01 0.5077748E+01 0.2727351E-01 0.2234752E+00 -0.2992430E+00 -0.7576774E-01
160 2.793760 -1.819929 -0.554513 0.1286317E+00 0.5336317E+00 0.8993632E+00 0.4232710E+01 0.1192708E-01 0.1830515E+00 -0.2326950E+00 -0.4964353E-01
161 2.038920 3.021822 -0.841972 0.1488499E+00 0.5839670E+00 0.1168530E+01 0.4933319E+01 0.2492309E-01 0.2173651E+00 -0.2887385E+00 -0.7137339E-01
162 3.035056 -0.875509 2.004171 0.1094745E+00 0.4517810E+00 0.6473074E+00 0.3821260E+01 0.5392024E-02 0.1472290E+00 -0.1815128E+00 -0.3428378E-01
163 2.800671 -0.568510 -1.809703 0.1430121E+00 0.5987652E+00 0.1139111E+01 0.4501023E+01 0.1314847E-01 0.2120882E+00 -0.2744851E+00 -0.6239689E-01
164 3.266945 -0.084775 -3.192151 0.2351631E+00 0.8620537E+00 0.2973019E+01 0.7161889E+01 0.1347046E-02 0.4009228E+00 -0.5863322E+00 -0.1854094E+00
165 2.815845 0.581293 1.829362 0.1097681E+00 0.4750171E+00 0.6847641E+00 0.3650599E+01 0.2171818E-01 0.1514236E+00 -0.1840929E+00 -0.3266929E-01
166 3.020063 0.844284 -1.996500 0.1376468E+00 0.5421711E+00 0.9879772E+00 0.4663946E+01 0.4332352E-01 0.1957226E+00 -0.2559023E+00 -0.6017978E-01
167 3.227901 -3.232255 -0.083487 0.2344505E+00 0.8539771E+00 0.2937995E+01 0.7193148E+01 0.4073335E-02 0.3982788E+00 -0.5830634E+00 -0.1847845E+00
168 2.809552 1.837666 0.561442 0.1561868E+00 0.6483805E+00 0.1366871E+01 0.4814195E+01 0.1000860E-01 0.2381230E+00 -0.3141509E+00 -0.7602787E-01
169 3.017764 2.000270 -0.845378 0.1300666E+00 0.5070562E+00 0.8676612E+00 0.4537674E+01 0.2889100E-01 0.1803783E+00 -0.2339927E+00 -0.5361431E-01
170 3.025679 -2.028084 0.840086 0.1540247E+00 0.6054902E+00 0.1260473E+01 0.5036825E+01 0.3044921E-01 0.2279879E+00 -0.3046032E+00 -0.7661532E-01
171 3.256457 3.220199 0.067945 0.2339907E+00 0.8532570E+00 0.2928441E+01 0.7175698E+01 0.4260825E-02 0.3973226E+00 -0.5813310E+00 -0.1840084E+00
172 3.296071 0.050859 3.253152 0.2109524E+00 0.7891525E+00 0.2390105E+01 0.6527690E+01 0.1801585E-02 0.3461647E+00 -0.4950413E+00 -0.1488766E+00
173 -4.265024 3.736066 -0.832257 0.3348235E+00 -0.1755408E+01 0.6344058E+01 -0.6337650E+01 0.1953353E-02 0.1709804E+00 -0.7808129E+00 -0.6098325E+00
174 -3.033448 -2.003662 -0.846095 0.1514744E+00 0.5935955E+00 0.1211603E+01 0.4996752E+01 0.3062235E-01 0.2225180E+00 -0.2966371E+00 -0.7411910E-01
175 -2.027387 0.850935 3.020325 0.1517844E+00 0.5924501E+00 0.1212099E+01 0.5023502E+01 0.2989634E-01 0.2227489E+00 -0.2973853E+00 -0.7463641E-01
176 -2.033464 -3.033110 -0.856664 0.1535947E+00 0.5926067E+00 0.1235474E+01 0.5122401E+01 0.3012265E-01 0.2252498E+00 -0.3023480E+00 -0.7709816E-01
178 0.884886 -3.045315 2.002164 0.1142204E+00 0.4694050E+00 0.7065187E+00 0.3947345E+01 0.1555321E-01 0.1554385E+00 -0.1935257E+00 -0.3808723E-01
179 1.858820 0.599434 2.881349 0.1245017E+00 0.5288689E+00 0.8821514E+00 0.4044739E+01 0.2276774E-01 0.1772755E+00 -0.2223338E+00 -0.4505829E-01
180 2.054237 0.840990 -3.036291 0.1456261E+00 0.5681095E+00 0.1107309E+01 0.4889298E+01 0.2770416E-01 0.2104206E+00 -0.2788139E+00 -0.6839324E-01
181 -0.476569 -0.478055 -0.499159 0.1853194E+00 0.5029445E+00 0.1335480E+01 0.8253309E+01 0.5305433E-02 0.2567806E+00 -0.3878251E+00 -0.1310445E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.584455 -0.523007 1.693711 0.7650385E-02 0.2892232E-01 0.6592878E-03 0.7077050E+00 -0.1431072E+01 0.5673239E-02 -0.4115899E-02 0.1557340E-02
59 0.541529 -1.657649 -0.552794 0.8700893E-02 0.3286334E-01 0.9140219E-03 0.7718055E+00 -0.1517964E+01 0.6534061E-02 -0.4852287E-02 0.1681774E-02
60 -2.982999 -0.171892 -0.219028 0.5370909E-02 0.2198969E-01 0.4831603E-03 0.5161870E+00 -0.1879305E+01 0.4137898E-02 -0.2778374E-02 0.1359525E-02
61 -1.672814 -0.522051 0.508908 0.8662591E-02 0.3346677E-01 0.9129702E-03 0.7523370E+00 -0.1470330E+01 0.6626890E-02 -0.4887088E-02 0.1739802E-02
65 -0.553569 -1.654938 0.535692 0.8680725E-02 0.3317700E-01 0.9147852E-03 0.7615577E+00 -0.1494817E+01 0.6582257E-02 -0.4870266E-02 0.1711991E-02
67 -1.684952 0.515242 -0.597068 0.8481323E-02 0.3340825E-01 0.8950555E-03 0.7275544E+00 -0.1450841E+01 0.6580804E-02 -0.4809547E-02 0.1771257E-02
70 0.544852 1.714675 0.532846 0.7735024E-02 0.2925978E-01 0.6749536E-03 0.7124892E+00 -0.1432106E+01 0.5745266E-02 -0.4175588E-02 0.1569678E-02
72 -1.988024 2.015652 2.011031 0.1215870E-01 0.5613421E-01 0.1684332E-02 0.7892185E+00 -0.1054715E+01 0.1120162E-01 -0.8369697E-02 0.2831928E-02
75 -0.497054 1.691545 -0.589786 0.8520459E-02 0.3338715E-01 0.8803517E-03 0.7336217E+00 -0.1433837E+01 0.6585088E-02 -0.4823390E-02 0.1761698E-02
76 -2.170030 1.048686 1.403589 0.2852149E-01 0.1113575E+00 0.1557526E-01 0.1647584E+01 -0.2721217E+01 0.2620419E-01 -0.2456902E-01 0.1635172E-02
77 -1.763251 1.785905 -1.789339 0.1152708E-01 0.5455263E-01 0.1999985E-02 0.7430133E+00 -0.1267378E+01 0.1078099E-01 -0.7923830E-02 0.2857164E-02
80 -1.776823 -1.741670 1.783263 0.1197097E-01 0.5853320E-01 0.2281988E-02 0.7374959E+00 -0.1256035E+01 0.1155420E-01 -0.8475100E-02 0.3079100E-02
81 1.677622 0.535075 0.545658 0.8263350E-02 0.3162936E-01 0.8147932E-03 0.7358394E+00 -0.1469884E+01 0.6241315E-02 -0.4575291E-02 0.1666024E-02
84 -0.114752 -0.110167 -2.992342 0.4795085E-02 0.1823094E-01 0.3904434E-03 0.5153844E+00 -0.3771061E+01 0.3429988E-02 -0.2302241E-02 0.1127748E-02
85 -2.196826 -1.034277 -1.450403 0.2626575E-01 0.1011952E+00 0.1273890E-01 0.1580410E+01 -0.2644096E+01 0.2352961E-01 -0.2176042E-01 0.1769187E-02
86 -1.082790 -2.198995 -1.421600 0.2577151E-01 0.9867446E-01 0.1236487E-01 0.1570272E+01 -0.2826461E+01 0.2290181E-01 -0.2113501E-01 0.1766800E-02
94 -0.553589 0.557566 -1.723948 0.7924303E-02 0.2933760E-01 0.6906238E-03 0.7398161E+00 -0.1452610E+01 0.5793950E-02 -0.4253502E-02 0.1540449E-02
96 -1.252689 -1.246117 -2.241185 0.2510606E-01 0.9406275E-01 0.1348288E-01 0.1576981E+01 -0.2540724E+02 0.2185776E-01 -0.2019983E-01 0.1657929E-02
98 -1.038626 1.451754 2.164794 0.2471494E-01 0.9348211E-01 0.1085665E-01 0.1545791E+01 -0.2623043E+01 0.2160134E-01 -0.1983216E-01 0.1769185E-02
99 -0.162218 -2.916541 -0.161570 0.5227974E-02 0.2076203E-01 0.4925893E-03 0.5226758E+00 -0.3146707E+01 0.3912497E-02 -0.2634487E-02 0.1278010E-02
101 0.083885 -0.063927 3.010266 0.4488298E-02 0.1714326E-01 0.3469319E-03 0.4908958E+00 -0.3923510E+01 0.3207858E-02 -0.2129901E-02 0.1077957E-02
103 -0.976293 2.200393 1.483813 0.2522231E-01 0.9852356E-01 0.9999812E-02 0.1517217E+01 -0.1846474E+01 0.2264900E-01 -0.2066710E-01 0.1981895E-02
104 1.785492 1.804720 1.799320 0.1140039E-01 0.5340411E-01 0.1899571E-02 0.7451406E+00 -0.1252770E+01 0.1055875E-01 -0.7766473E-02 0.2792277E-02
110 1.666791 -0.558615 -0.527771 0.8600640E-02 0.3306775E-01 0.9022537E-03 0.7523613E+00 -0.1484840E+01 0.6547913E-02 -0.4828888E-02 0.1719025E-02
112 2.186808 1.323153 -1.137012 0.2770271E-01 0.1119864E+00 0.1800262E-01 0.1560696E+01 -0.6317141E+01 0.2594677E-01 -0.2389693E-01 0.2049835E-02
115 0.145231 -2.918048 0.161224 0.5227096E-02 0.2075308E-01 0.4911859E-03 0.5227550E+00 -0.3109471E+01 0.3910878E-02 -0.2633488E-02 0.1277391E-02
122 0.535942 0.598443 1.715166 0.7166645E-02 0.2635088E-01 0.5414215E-03 0.6966443E+00 -0.1420000E+01 0.5156697E-02 -0.3725673E-02 0.1431024E-02
124 1.364161 -1.105264 2.216599 0.2511119E-01 0.9419627E-01 0.1252752E-01 0.1575282E+01 -0.5043789E+01 0.2188212E-01 -0.2021517E-01 0.1666951E-02
132 0.191382 3.008845 -0.177317 0.5206491E-02 0.2096628E-01 0.4786731E-03 0.5140441E+00 -0.2369043E+01 0.3943446E-02 -0.2645322E-02 0.1298123E-02
133 0.542950 -0.566055 -1.706756 0.8255070E-02 0.3125037E-01 0.7900701E-03 0.7435198E+00 -0.1461087E+01 0.6176532E-02 -0.4540470E-02 0.1636062E-02
136 2.180816 -1.044191 1.429489 0.2498455E-01 0.9553317E-01 0.1141269E-01 0.1540203E+01 -0.2709414E+01 0.2205305E-01 -0.2022281E-01 0.1830243E-02
140 1.773187 -1.755534 -1.777458 0.1199032E-01 0.5863833E-01 0.2284698E-02 0.7381583E+00 -0.1250962E+01 0.1157657E-01 -0.8493559E-02 0.3083012E-02
143 1.106948 1.384228 -2.215347 0.2583844E-01 0.9923495E-01 0.1277995E-01 0.1568167E+01 -0.3061066E+01 0.2302320E-01 -0.2123766E-01 0.1785538E-02
144 1.096760 -2.197937 1.377800 0.2503854E-01 0.9555493E-01 0.1211755E-01 0.1545403E+01 -0.3401971E+01 0.2207878E-01 -0.2026882E-01 0.1809957E-02
147 1.078206 2.182180 -1.425774 0.2628608E-01 0.1012868E+00 0.1334027E-01 0.1581018E+01 -0.3066124E+01 0.2355347E-01 -0.2178525E-01 0.1768223E-02
152 2.972656 -0.177342 0.193053 0.5346084E-02 0.2156002E-01 0.4937136E-03 0.5224245E+00 -0.2188698E+01 0.4062649E-02 -0.2735292E-02 0.1327357E-02
159 2.017968 2.002612 -2.021033 0.1195630E-01 0.5424605E-01 0.1550435E-02 0.7941572E+00 -0.1050538E+01 0.1083600E-01 -0.8110495E-02 0.2725509E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 137 1 13 2.418930 2.421244 27
2 107 1 24 2.035919 2.036109 29
3 118 1 26 2.019153 2.019445 29
4 145 1 33 1.974974 1.975300 26
5 178 1 39 2.025001 2.025310 24
6 141 1 41 1.791177 1.791184 24
7 89 2 14 2.420918 2.422993 30
8 146 2 21 2.020902 2.021186 25
9 100 2 28 2.011196 2.011473 26
10 102 2 36 1.991034 1.991364 25
11 116 2 37 2.036221 2.036539 28
12 138 2 42 1.790645 1.790653 24
13 142 3 15 2.424318 2.426403 28
14 119 3 23 1.961588 1.961784 26
15 123 3 25 2.061340 2.061516 26
16 150 3 34 2.006302 2.006655 25
17 130 3 40 2.029635 2.029940 25
18 131 3 43 1.790543 1.790552 24
19 120 4 16 2.477932 2.479836 29
20 111 4 22 1.940218 1.940419 29
21 129 4 27 2.007022 2.007318 26
22 121 4 35 2.033178 2.033486 25
23 106 4 38 2.080998 2.081207 26
24 128 4 44 1.788452 1.788456 25
25 139 5 13 2.446528 2.448042 29
26 160 5 18 1.974702 1.975088 26
27 151 5 28 1.911575 1.911931 26
28 170 5 29 1.914990 1.915522 25
29 158 5 39 1.918832 1.919314 25
30 167 5 45 1.752473 1.752481 21
31 149 6 15 2.434212 2.435736 28
32 168 6 20 1.900353 1.900687 25
33 154 6 27 1.916167 1.916491 26
34 169 6 31 1.982047 1.982596 24
35 161 6 40 1.929179 1.929713 26
36 171 6 46 1.753199 1.753209 23
37 92 7 16 2.294254 2.295717 29
38 78 7 19 1.864372 1.864886 23
39 90 7 25 1.873181 1.873644 25
40 71 7 32 1.945083 1.945767 24
41 91 7 38 1.890981 1.891631 27
42 56 7 47 1.915006 1.916016 25
43 88 8 14 2.409524 2.411331 27
44 79 8 17 1.983542 1.983928 25
45 87 8 26 1.908903 1.909256 25
46 174 8 30 1.922179 1.922714 24
47 176 8 37 1.916528 1.916998 24
48 66 8 48 1.753145 1.753156 21
49 93 9 14 2.429785 2.431820 30
50 68 9 19 2.092953 2.093100 26
51 97 9 23 1.968393 1.968585 27
52 74 9 30 2.039919 2.040234 25
53 83 9 36 1.965746 1.966031 25
54 62 9 49 1.792473 1.792484 24
55 57 10 16 2.446837 2.448192 27
56 64 10 17 1.931070 1.931549 25
57 95 10 24 1.887429 1.887733 28
58 69 10 32 1.991091 1.991461 26
59 175 10 35 1.920717 1.921246 25
60 63 10 50 1.749729 1.749737 23
61 157 11 13 2.449662 2.451744 29
62 165 11 20 2.031004 2.031212 25
63 179 11 22 1.984335 1.984498 24
64 162 11 29 2.042688 2.042986 24
65 155 11 33 1.987178 1.987483 26
66 172 11 51 1.793213 1.793217 25
67 148 12 15 2.404462 2.406260 28
68 163 12 18 1.932501 1.932962 25
69 156 12 21 1.906862 1.907199 27
70 166 12 31 1.958931 1.959536 25
71 180 12 34 1.937236 1.937758 24
72 164 12 52 1.751149 1.751157 23
73 134 13 53 1.697199 1.697204 22
74 181 14 53 1.699598 1.699597 21
75 135 15 53 1.702112 1.702114 25
76 113 16 53 1.720999 1.721033 24
77 117 26 28 3.306476 3.311579 35
78 173 47 54 0.978607 0.978809 20

Timing

Factor
Cpu 263185.59
System 458.92
Elapsed 265154.37


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