GENERAL INFO

Title: /AsTaW As01Ta05W04O34-0H-iso-15144
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114711
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta5W4
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: -14
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 1.01
System 0.04
Elapsed 2.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.69

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -281.1661 eV
Kinetic Energy 348.9271 eV
Coulomb (Steric+OrbInt) Energy 161.4198 eV
XC Energy -395.9564 eV
Solvation -241.5102 eV
Total Bonding Energy -408.2858 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051471
Orthogonalized Fragments: 0.00036672141015
SCF: 0.00024693492685

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
-4.90351963 -9.90686328 -45.08526034 46.42058967

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.87413291 -40.60618198 -15.58959805 -85.82853112 2.74322007 153.70266402

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.772672 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.011 41.098 219.614 309.723
Internal Energy (kcal.mol-1): 0.889 0.889 97.379 99.157
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.513 194.475
G (kJ.mol-1 // kcal.mol-1) -39362.6 // -9407.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.109470 -3.670293 -0.014582
W -2.212303 -0.003628 2.964486
W 3.123981 -1.894315 0.006953
W -3.211796 1.743329 -0.036727
O 4.796249 -2.573125 0.108274
O 1.456094 2.592944 4.622365
O -4.598637 2.879641 0.183610
O 0.818182 -1.392954 0.370007
O 0.001711 0.000175 -2.012062
O 0.833768 1.407891 0.340863
O -1.618553 -0.003827 0.325179
O -3.082466 -1.825115 -1.914778
O 3.418309 -0.061220 0.314494
O -3.041203 1.760601 -1.819951
O 1.514949 -0.017761 3.218840
O 3.126486 1.683691 -1.884418
O -0.833475 -1.337886 3.209811
O -0.087167 3.508345 -1.891727
O -1.655148 -2.981175 0.283964
O -1.743941 2.879977 0.295884
O 0.024411 -3.398424 -1.790479
O -0.806038 1.269081 3.133193
O 2.942869 -1.744521 -1.773617
O 2.821544 -2.148908 2.029555
O 4.903348 2.571965 0.141485
O 2.857074 2.122030 2.078721
O -4.186603 0.036750 -0.079818
O 0.385285 -3.507644 2.001564
O 2.138517 3.696620 -0.133685
O -3.215337 -1.338310 2.095266
O -4.633118 -2.912582 0.198250
O -3.224247 1.333778 2.056460
O 2.081155 -3.623964 -0.058715
O 0.389459 3.507537 2.056733
O -0.164150 -5.454294 0.061813
O 1.464427 -2.625752 4.597114
O -0.242769 5.510490 0.118490
O -2.963833 0.041071 4.600338
Ta 0.128802 3.693840 -0.067272
Ta 1.134910 1.940058 2.917446
Ta -3.214230 -1.745520 -0.082798
Ta 1.093796 -1.904710 2.938728
Ta 3.152280 1.971425 -0.063204
As 0.017439 0.014687 -0.357653

Total CPs

Type CP Number
3,-3 44
3,-1 58
3,+1 22
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.109470 -3.670293 -0.014582 0.4361415E+07
2 -2.212303 -0.003628 2.964486 0.4361415E+07
3 3.123981 -1.894315 0.006953 0.4361415E+07
4 -3.211796 1.743329 -0.036727 0.4361415E+07
5 4.796249 -2.573125 0.108274 0.3190449E+03
6 1.456094 2.592944 4.622365 0.3189503E+03
7 -4.598637 2.879641 0.183610 0.3190463E+03
8 0.818182 -1.392954 0.370007 0.3190272E+03
9 0.001711 0.000175 -2.012062 0.3191195E+03
10 0.833768 1.407891 0.340863 0.3189991E+03
11 -1.618553 -0.003827 0.325179 0.3190242E+03
12 -3.082466 -1.825115 -1.914778 0.3190073E+03
13 3.418309 -0.061220 0.314494 0.3188365E+03
14 -3.041203 1.760601 -1.819951 0.3191213E+03
15 1.514949 -0.017761 3.218840 0.3188195E+03
16 3.126486 1.683691 -1.884418 0.3190045E+03
17 -0.833475 -1.337886 3.209811 0.3188400E+03
18 -0.087167 3.508345 -1.891727 0.3190039E+03
19 -1.655148 -2.981175 0.283964 0.3188037E+03
20 -1.743941 2.879977 0.295884 0.3188359E+03
21 0.024411 -3.398424 -1.790479 0.3191249E+03
22 -0.806038 1.269081 3.133193 0.3188654E+03
23 2.942869 -1.744521 -1.773617 0.3191286E+03
24 2.821544 -2.148908 2.029555 0.3188592E+03
25 4.903348 2.571965 0.141485 0.3189454E+03
26 2.857074 2.122030 2.078721 0.3188667E+03
27 -4.186603 0.036750 -0.079818 0.3188381E+03
28 0.385285 -3.507644 2.001564 0.3188620E+03
29 2.138517 3.696620 -0.133685 0.3187887E+03
30 -3.215337 -1.338310 2.095266 0.3189442E+03
31 -4.633118 -2.912582 0.198250 0.3189534E+03
32 -3.224247 1.333778 2.056460 0.3189119E+03
33 2.081155 -3.623964 -0.058715 0.3188599E+03
34 0.389459 3.507537 2.056733 0.3188623E+03
35 -0.164150 -5.454294 0.061813 0.3190460E+03
36 1.464427 -2.625752 4.597114 0.3189676E+03
37 -0.242769 5.510490 0.118490 0.3189425E+03
38 -2.963833 0.041071 4.600338 0.3190481E+03
39 0.128802 3.693840 -0.067272 0.3882647E+07
40 1.134910 1.940058 2.917446 0.3882648E+07
41 -3.214230 -1.745520 -0.082798 0.3882647E+07
42 1.093796 -1.904710 2.938728 0.3882647E+07
43 3.152280 1.971425 -0.063204 0.3882647E+07
44 0.017439 0.014687 -0.357653 0.4276106E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.371758 0.856000 0.132475 0.4835198E-01 0.1784377E+00 0.8544444E-01 0.2478280E+01 0.3399138E-01 0.4816539E-01 -0.5172135E-01 -0.3555964E-02
46 -3.714220 0.829979 -0.055194 0.1360974E+00 0.5244738E+00 0.9463700E+00 0.4731213E+01 0.2879068E-01 0.1908039E+00 -0.2504893E+00 -0.5968540E-01
47 -3.119969 1.749380 -0.996154 0.2108195E+00 0.8270964E+00 0.2484599E+01 0.6221689E+01 0.5913484E-02 0.3522634E+00 -0.4977527E+00 -0.1454893E+00
48 -3.144681 -1.787008 -1.064311 0.1864474E+00 0.7397315E+00 0.1936773E+01 0.5668477E+01 0.5582300E-02 0.2980032E+00 -0.4110736E+00 -0.1130704E+00
53 -3.717669 -0.800009 -0.078900 0.1133710E+00 0.4581998E+00 0.6861490E+00 0.3993877E+01 0.3067826E-01 0.1526164E+00 -0.1906828E+00 -0.3806642E-01
54 -3.205685 -1.527190 1.058772 0.7160527E-01 0.3012520E+00 0.2566955E+00 0.2824391E+01 0.2256079E-01 0.8566090E-01 -0.9600879E-01 -0.1034789E-01
55 -1.923312 -0.005150 1.610620 0.2392100E-01 0.8376486E-01 0.1359923E-01 0.1633742E+01 0.9698253E-01 0.1966290E-01 -0.1838458E-01 0.1278316E-02
59 -2.742542 0.705540 2.466293 0.1574674E+00 0.6122966E+00 0.1313668E+01 0.5167760E+01 0.2861196E-01 0.2338912E+00 -0.3147082E+00 -0.8081704E-01
61 -3.208315 1.517271 1.060749 0.8939996E-01 0.3579495E+00 0.3844180E+00 0.3441018E+01 0.3323364E-01 0.1109795E+00 -0.1324717E+00 -0.2149215E-01
62 -2.420121 2.341307 0.135855 0.1618198E+00 0.6653192E+00 0.1465874E+01 0.4977018E+01 0.9891682E-02 0.2488576E+00 -0.3313854E+00 -0.8252780E-01
63 -2.616940 0.020314 3.843665 0.2067227E+00 0.7460194E+00 0.2226180E+01 0.6675902E+01 0.2385051E-02 0.3318512E+00 -0.4771976E+00 -0.1453464E+00
64 -1.470683 -0.706366 3.085154 0.1444869E+00 0.5847918E+00 0.1128725E+01 0.4688052E+01 0.1787982E-01 0.2116959E+00 -0.2771939E+00 -0.6549796E-01
66 -2.365961 -0.862509 0.102640 0.4607333E-01 0.1866223E+00 0.9092777E-01 0.2186413E+01 0.1641403E-01 0.4810512E-01 -0.4955465E-01 -0.1449534E-02
69 -1.453859 0.667325 3.044590 0.1554872E+00 0.6397319E+00 0.1341282E+01 0.4842907E+01 0.1470734E-01 0.2357121E+00 -0.3114912E+00 -0.7577910E-01
75 -0.825973 -3.292044 0.140577 0.1494511E+00 0.6072968E+00 0.1226590E+01 0.4775779E+01 0.8749476E-02 0.2220626E+00 -0.2923010E+00 -0.7023840E-01
76 -0.855999 3.258948 0.119563 0.9782191E-01 0.4229646E+00 0.5357088E+00 0.3383525E+01 0.4138522E-02 0.1301237E+00 -0.1545063E+00 -0.2438258E-01
77 0.266759 3.586306 1.049838 0.8534978E-01 0.3573673E+00 0.3738775E+00 0.3190331E+01 0.1112235E-01 0.1070662E+00 -0.1247906E+00 -0.1772439E-01
79 -0.769263 0.006924 -0.029872 0.1581145E+00 0.3579271E+00 0.7936810E+00 0.8900989E+01 0.3632972E-02 0.1924006E+00 -0.2953194E+00 -0.1029188E+00
80 0.454073 -2.488367 0.166844 0.4562155E-01 0.1692693E+00 0.7486278E-01 0.2371293E+01 0.1623073E-01 0.4493600E-01 -0.4755469E-01 -0.2618686E-02
82 1.190721 3.684765 -0.100466 0.1193049E+00 0.4768223E+00 0.7534176E+00 0.4178500E+01 0.2045584E-01 0.1624871E+00 -0.2057687E+00 -0.4328155E-01
83 0.013684 3.593972 -1.044206 0.1825155E+00 0.7345939E+00 0.1870565E+01 0.5508908E+01 0.5517594E-02 0.2910494E+00 -0.3984504E+00 -0.1074009E+00
85 0.403048 -0.662537 -0.009376 0.1573311E+00 0.3530724E+00 0.7798001E+00 0.8948978E+01 0.4415063E-02 0.1904970E+00 -0.2927258E+00 -0.1022289E+00
86 0.010190 0.007418 -1.162176 0.2033948E+00 0.5901358E+00 0.1679462E+01 0.8214116E+01 0.2598169E-02 0.3003328E+00 -0.4531316E+00 -0.1527988E+00
87 0.410411 0.685242 -0.021928 0.1626963E+00 0.3782588E+00 0.8640262E+00 0.8833245E+01 0.2539225E-02 0.2022620E+00 -0.3099593E+00 -0.1076973E+00
88 -0.068846 4.664623 0.033186 0.1754903E+00 0.6688999E+00 0.1650599E+01 0.5666834E+01 0.2381591E-01 0.2694227E+00 -0.3716204E+00 -0.1021977E+00
89 0.468236 2.502872 0.119044 0.4284438E-01 0.1737287E+00 0.7686427E-01 0.2080805E+01 0.1845178E-01 0.4401710E-01 -0.4460202E-01 -0.5849250E-03
90 -0.036565 -4.628845 0.027502 0.2036325E+00 0.7541602E+00 0.2205727E+01 0.6440133E+01 0.1814498E-01 0.3280639E+00 -0.4675877E+00 -0.1395238E+00
91 0.258896 -3.570340 1.049080 0.1127517E+00 0.4545945E+00 0.6454076E+00 0.3988968E+01 0.1758660E-01 0.1513225E+00 -0.1889964E+00 -0.3767391E-01
92 0.066339 -3.520547 -0.969042 0.2068906E+00 0.8286460E+00 0.2419650E+01 0.6018368E+01 0.2582614E-02 0.3459034E+00 -0.4846452E+00 -0.1387419E+00
93 1.153524 -3.628734 -0.033893 0.1336587E+00 0.5120428E+00 0.9080862E+00 0.4702213E+01 0.4154088E-01 0.1856627E+00 -0.2433147E+00 -0.5765202E-01
94 0.112627 1.577592 3.027567 0.1012457E+00 0.4373287E+00 0.5734903E+00 0.3465504E+01 0.1510682E-01 0.1360366E+00 -0.1627411E+00 -0.2670445E-01
96 2.047579 2.032472 2.462980 0.1499983E+00 0.5916472E+00 0.1220722E+01 0.4932054E+01 0.1625087E-01 0.2201927E+00 -0.2924736E+00 -0.7228089E-01
97 0.972442 1.654175 1.602972 0.2564818E-01 0.1000164E+00 0.2104163E-01 0.1536866E+01 0.6037520E-01 0.2307406E-01 -0.2114402E-01 0.1930041E-02
101 1.329590 0.901360 3.072559 0.1154741E+00 0.4913921E+00 0.7493023E+00 0.3839955E+01 0.1752245E-01 0.1605205E+00 -0.1981930E+00 -0.3767247E-01
103 1.957843 1.652877 0.120663 0.4344955E-01 0.1764898E+00 0.7958567E-01 0.2096697E+01 0.1866935E-01 0.4483353E-01 -0.4554462E-01 -0.7110881E-03
104 1.309877 -0.898873 3.081435 0.1359547E+00 0.5730675E+00 0.1053341E+01 0.4322462E+01 0.1155127E-01 0.1987222E+00 -0.2541775E+00 -0.5545531E-01
105 0.717335 -2.747993 2.432655 0.1270176E+00 0.5196643E+00 0.8797010E+00 0.4255950E+01 0.2049625E-01 0.1787634E+00 -0.2276108E+00 -0.4884737E-01
107 2.559058 -2.798506 -0.023088 0.1185563E+00 0.4549259E+00 0.6964472E+00 0.4333916E+01 0.3497402E-01 0.1579714E+00 -0.2022114E+00 -0.4423995E-01
109 2.987712 2.046124 1.062186 0.8128968E-01 0.3402124E+00 0.3351706E+00 0.3089741E+01 0.1139256E-01 0.1005007E+00 -0.1159484E+00 -0.1544764E-01
112 2.005194 -2.031116 2.446665 0.1336426E+00 0.5384101E+00 0.9724094E+00 0.4471034E+01 0.2309724E-01 0.1900371E+00 -0.2454717E+00 -0.5543457E-01
113 2.607098 2.878177 -0.098535 0.1220049E+00 0.4866225E+00 0.7894821E+00 0.4249945E+01 0.2232876E-01 0.1672754E+00 -0.2128951E+00 -0.4561975E-01
114 3.138011 1.817512 -1.038584 0.1837499E+00 0.7366054E+00 0.1892290E+01 0.5555931E+01 0.5794736E-02 0.2932896E+00 -0.4024279E+00 -0.1091383E+00
115 3.022208 -1.816201 -0.950486 0.2083084E+00 0.8288854E+00 0.2444201E+01 0.6085505E+01 0.5336136E-02 0.3483220E+00 -0.4894227E+00 -0.1411007E+00
116 2.949554 -2.026330 1.072334 0.1073431E+00 0.4311306E+00 0.5761010E+00 0.3875201E+01 0.2241615E-01 0.1414683E+00 -0.1751540E+00 -0.3368568E-01
117 3.269633 -0.912960 0.166184 0.1636509E+00 0.6670074E+00 0.1491745E+01 0.5058400E+01 0.1110720E-01 0.2517508E+00 -0.3367498E+00 -0.8499897E-01
118 3.286425 0.899537 0.130441 0.9526727E-01 0.4124106E+00 0.5060298E+00 0.3320394E+01 0.1927759E-02 0.1257920E+00 -0.1484813E+00 -0.2268935E-01
119 4.021821 -2.260122 0.062704 0.2030478E+00 0.7540343E+00 0.2197256E+01 0.6410409E+01 0.1777059E-01 0.3270752E+00 -0.4656418E+00 -0.1385666E+00
120 1.937355 -1.613133 0.177668 0.4884487E-01 0.1815723E+00 0.8848124E-01 0.2477014E+01 0.1946282E-01 0.4900193E-01 -0.5261079E-01 -0.3608855E-02
121 -3.973322 -2.368524 0.069077 0.1777939E+00 0.6783035E+00 0.1698181E+01 0.5711066E+01 0.2267281E-01 0.2744604E+00 -0.3793450E+00 -0.1048845E+00
122 -3.957606 2.352979 0.083372 0.2037576E+00 0.7545655E+00 0.2208962E+01 0.6443265E+01 0.1370164E-01 0.3283387E+00 -0.4680359E+00 -0.1396973E+00
123 -2.383536 -2.392734 0.104891 0.1115678E+00 0.4821229E+00 0.7098103E+00 0.3695616E+01 0.1259899E-01 0.1545930E+00 -0.1886553E+00 -0.3406231E-01
124 -2.738863 -0.714590 2.487144 0.1683184E+00 0.6513468E+00 0.1509549E+01 0.5428587E+01 0.1908992E-01 0.2558867E+00 -0.3489366E+00 -0.9304996E-01
125 1.307205 2.289808 3.828491 0.1798314E+00 0.6777528E+00 0.1719773E+01 0.5825291E+01 0.2476767E-02 0.2774633E+00 -0.3854883E+00 -0.1080251E+00
127 0.076500 -1.594757 3.077133 0.1117472E+00 0.4792362E+00 0.7036286E+00 0.3727844E+01 0.1265130E-01 0.1543109E+00 -0.1888128E+00 -0.3450188E-01
128 0.735932 2.767518 2.451581 0.1449300E+00 0.5795593E+00 0.1144494E+01 0.4754584E+01 0.1675287E-01 0.2114084E+00 -0.2779269E+00 -0.6651854E-01
129 0.942225 -1.625597 1.629413 0.2657167E-01 0.1036095E+00 0.2299724E-01 0.1573663E+01 0.4171904E-01 0.2406185E-01 -0.2222133E-01 0.1840525E-02
130 1.292557 -2.290840 3.825477 0.1834252E+00 0.6913058E+00 0.1794063E+01 0.5902574E+01 0.2597511E-02 0.2852378E+00 -0.3976491E+00 -0.1124113E+00
131 4.087677 2.293157 0.047433 0.1760207E+00 0.6705449E+00 0.1660498E+01 0.5681434E+01 0.2385521E-01 0.2704932E+00 -0.3733502E+00 -0.1028570E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -2.864721 -0.218728 0.072601 0.2640356E-01 0.9998580E-01 0.1320070E-01 0.1613538E+01 -0.3243665E+01 0.2338642E-01 -0.2177639E-01 0.1610032E-02
50 -3.434316 -0.017187 1.270396 0.1162760E-01 0.5293403E-01 0.1759261E-02 0.7768940E+00 -0.1212825E+01 0.1053584E-01 -0.7838180E-02 0.2697664E-02
51 -2.282676 0.486546 1.383439 0.2057531E-01 0.7468556E-01 0.7593807E-02 0.1425456E+01 -0.4137013E+01 0.1688347E-01 -0.1509554E-01 0.1787923E-02
52 -1.305115 -2.130390 1.743900 0.4153070E-02 0.1619175E-01 0.2951391E-03 0.4566690E+00 -0.2744993E+01 0.3006720E-02 -0.1965502E-02 0.1041218E-02
56 -0.470696 0.837208 1.480824 0.5215645E-02 0.1928634E-01 0.2835833E-03 0.5604583E+00 -0.1395503E+01 0.3664774E-02 -0.2507961E-02 0.1156812E-02
60 -1.162317 2.154661 1.718600 0.4456382E-02 0.1734463E-01 0.3507870E-03 0.4794598E+00 -0.3313204E+01 0.3237274E-02 -0.2138390E-02 0.1098884E-02
67 -2.394754 -0.676783 1.182306 0.2024019E-01 0.7636174E-01 0.8708629E-02 0.1356527E+01 -0.1916880E+02 0.1704307E-01 -0.1499571E-01 0.2047363E-02
68 -0.505580 -0.847763 1.527053 0.4854276E-02 0.1764738E-01 0.2288711E-03 0.5434259E+00 -0.1359087E+01 0.3340816E-02 -0.2269786E-02 0.1071030E-02
71 -0.866150 1.553843 0.146811 0.8312374E-02 0.3283964E-01 0.8604256E-03 0.7157422E+00 -0.1444300E+01 0.6452636E-02 -0.4695363E-02 0.1757273E-02
72 1.658141 1.744129 1.359705 0.1998683E-01 0.6957318E-01 0.6833015E-02 0.1457957E+01 -0.5285311E+01 0.1582198E-01 -0.1425066E-01 0.1571320E-02
73 -0.890962 -1.555876 0.160048 0.7911679E-02 0.3115324E-01 0.7422402E-03 0.6948500E+00 -0.1399114E+01 0.6094157E-02 -0.4400005E-02 0.1694152E-02
74 0.979768 0.022851 1.524929 0.5133821E-02 0.1847670E-01 0.2545969E-03 0.5698009E+00 -0.1374391E+01 0.3518119E-02 -0.2417062E-02 0.1101057E-02
78 -0.019231 -0.032806 3.169784 0.1198032E-01 0.5641710E-01 0.2119543E-02 0.7661549E+00 -0.1253997E+01 0.1120386E-01 -0.8303444E-02 0.2900415E-02
81 1.816750 0.014463 0.174726 0.8114230E-02 0.3201298E-01 0.7979370E-03 0.7052871E+00 -0.1417753E+01 0.6276260E-02 -0.4549276E-02 0.1726984E-02
84 1.718737 2.970061 1.234120 0.1074786E-01 0.4227372E-01 0.1098022E-02 0.8532555E+00 -0.1193005E+01 0.8548549E-02 -0.6528668E-02 0.2019882E-02
95 0.706840 2.262425 1.381003 0.2023967E-01 0.7032417E-01 0.6797810E-02 0.1472926E+01 -0.4197243E+01 0.1603663E-01 -0.1449221E-01 0.1544418E-02
98 2.472371 0.052430 1.753080 0.4106749E-02 0.1575086E-01 0.2772553E-03 0.4607578E+00 -0.2667853E+01 0.2927531E-02 -0.1917349E-02 0.1010183E-02
99 1.442293 -2.473200 0.118419 0.2685426E-01 0.1066547E+00 0.1617746E-01 0.1555924E+01 -0.5606073E+01 0.2469023E-01 -0.2271678E-01 0.1973451E-02
106 1.415937 2.544056 0.065213 0.2417155E-01 0.8767008E-01 0.1158268E-01 0.1588313E+01 -0.1314250E+02 0.2041366E-01 -0.1890980E-01 0.1503861E-02
108 1.695575 -2.970249 1.286952 0.1198036E-01 0.5309659E-01 0.1728982E-02 0.8140718E+00 -0.1187437E+01 0.1065045E-01 -0.8026752E-02 0.2623697E-02
110 1.551560 -1.734031 1.451829 0.2093375E-01 0.7452870E-01 0.6779607E-02 0.1470171E+01 -0.2540805E+01 0.1698687E-01 -0.1534156E-01 0.1645310E-02
126 0.714453 -2.204655 1.445399 0.2085530E-01 0.7391341E-01 0.6695686E-02 0.1473163E+01 -0.2554752E+01 0.1685584E-01 -0.1523333E-01 0.1622513E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.052839 -0.022941 1.102315 0.1090252E-01 0.4847884E-01 0.8764446E-03 0.7619727E+00 -0.4614863E+00 0.9618954E-02 -0.7118199E-02 0.2500755E-02
58 -0.889217 1.578782 1.306455 0.3483327E-02 0.1407772E-01 0.8414837E-04 0.3918063E+00 -0.2203835E+00 0.2576108E-02 -0.1632788E-02 0.9433206E-03
65 -0.935498 -1.594450 1.341440 0.3251510E-02 0.1299613E-01 0.7062547E-04 0.3783911E+00 -0.1106702E+00 0.2370923E-02 -0.1492813E-02 0.8781102E-03
70 -0.011783 -0.026976 1.780471 0.3148868E-02 0.1140408E-01 0.4993170E-04 0.4087680E+00 -0.2401621E+00 0.2094915E-02 -0.1338809E-02 0.7561059E-03
100 1.575572 2.713581 1.101181 0.1044912E-01 0.4037630E-01 0.6357361E-03 0.8523533E+00 -0.6028503E+00 0.8163337E-02 -0.6232598E-02 0.1930739E-02
102 1.869562 0.025992 1.357468 0.3339836E-02 0.1325044E-01 0.7545194E-04 0.3880832E+00 -0.1648727E+00 0.2422667E-02 -0.1532726E-02 0.8899417E-03
111 1.521009 -2.652671 1.130483 0.1135004E-01 0.4944687E-01 0.9059319E-03 0.7988593E+00 -0.5610563E+00 0.9887025E-02 -0.7412331E-02 0.2474694E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 80 1 13 2.415875 2.417482 27
2 75 1 24 1.917783 1.918068 24
3 92 1 26 1.798599 1.798717 25
4 91 1 33 2.041414 2.041730 25
5 93 1 39 1.972723 1.973150 25
6 90 1 41 1.806479 1.806503 25
7 119 2 5 1.807632 1.807653 27
8 89 3 15 2.426750 2.428907 28
9 83 3 23 1.846534 1.846549 24
10 76 3 25 2.073987 2.074150 26
11 82 3 34 2.010814 2.011001 26
12 77 3 40 2.148034 2.148257 26
13 88 3 43 1.863542 1.863552 23
14 55 4 16 2.705270 2.706863 31
15 64 4 22 1.934320 1.934694 25
16 69 4 27 1.904162 1.904568 26
17 124 4 35 1.882285 1.882657 24
18 59 4 38 1.907143 1.907581 26
19 63 4 44 1.800779 1.800782 24
20 120 5 13 2.387442 2.389261 29
21 117 5 18 1.881874 1.882131 26
22 115 5 28 1.796015 1.796135 23
23 116 5 29 2.060875 2.061214 25
24 107 5 39 2.020764 2.021156 25
25 125 6 8 1.853691 1.853697 25
26 97 6 15 2.648144 2.649661 29
27 101 6 20 2.017009 2.017181 27
28 94 6 27 2.064954 2.065183 25
29 96 6 31 1.924168 1.924358 28
30 128 6 40 1.937398 1.937616 27
31 122 7 9 1.806400 1.806420 26
32 45 7 16 2.392061 2.393971 29
33 47 7 19 1.791448 1.791502 25
34 62 7 25 1.886053 1.886347 27
35 46 7 32 1.965838 1.966267 27
36 61 7 38 2.132914 2.133263 27
37 66 10 16 2.397108 2.399698 27
38 48 10 17 1.838436 1.838447 25
39 123 10 24 2.022892 2.023107 27
40 53 10 32 2.030273 2.030454 26
41 54 10 35 2.215803 2.216019 27
42 121 10 37 1.858565 1.858573 24
43 129 11 13 2.633664 2.635363 29
44 104 11 20 1.953563 1.953790 25
45 127 11 22 2.027104 2.027352 25
46 112 11 29 1.967572 1.967800 26
47 105 11 33 1.987376 1.987599 23
48 130 11 42 1.845945 1.845947 26
49 103 12 15 2.419988 2.422271 27
50 118 12 18 2.084484 2.084641 26
51 114 12 21 1.843984 1.843996 24
52 131 12 30 1.862467 1.862478 23
53 109 12 31 2.167411 2.167635 27
54 113 12 34 2.002244 2.002431 26
55 85 13 36 1.775424 1.775443 24
56 86 14 36 1.654548 1.654550 22
57 87 15 36 1.759356 1.759376 24
58 79 16 36 1.772871 1.772891 23

Timing

Factor
Cpu 142252.10
System 313.52
Elapsed 143442.50


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