GENERAL INFO

Title: /AsMoW As01Mo04W07O39-1H-iso-28224018
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115744
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo4O39W7
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 0.54
System 0.04
Elapsed 0.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.03
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.04
Elapsed 2.13

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -360.0869 eV
Kinetic Energy 408.3243 eV
Coulomb (Steric+OrbInt) Energy -75.5045 eV
XC Energy -378.4525 eV
Solvation -42.7095 eV
Total Bonding Energy -448.4291 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073030
Orthogonalized Fragments: 0.00040371981494
SCF: 0.00027092227258

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
-1.40833212 -0.86722534 0.48685909 1.72409713

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.24390531 5.63378313 2.75319215 14.20346647 5.04673940 9.04043884

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.861279 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.165 41.354 225.455 315.974
Internal Energy (kcal.mol-1): 0.889 0.889 125.575 127.352
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.762 221.724
G (kJ.mol-1 // kcal.mol-1) -43125.7 // -10307.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.091304 -2.602673 2.558680
Mo 0.105342 2.517704 -2.541598
Mo -0.065665 2.602115 2.522275
Mo -2.528427 -0.247371 -2.726591
As -0.070979 -0.080245 -0.073155
W 2.458271 -2.623051 0.020510
W 2.605960 2.525785 -0.144793
W -2.572671 2.469666 0.079148
W -2.610667 -2.502556 -0.115296
W -2.499669 0.141118 2.614920
W 2.525520 -0.144802 2.554458
W 2.493018 -0.020267 -2.635885
O 0.938233 -1.040597 0.924534
O -1.068703 -1.043390 -1.039218
O 0.969805 0.892893 -1.024242
O -0.972049 0.952062 0.962928
O -2.974527 -1.119004 1.155057
O 2.991996 -1.177193 -1.151485
O -3.014844 1.146884 -1.089890
O 2.976146 1.179720 1.193830
O 1.326536 -1.130817 -3.317914
O 1.104810 1.143275 2.997947
O -1.162023 1.148170 -3.009174
O -1.162993 -1.145986 3.050903
O -1.134214 2.999699 -1.105477
O -1.188495 -3.003278 1.217961
O 1.160007 3.041856 1.164947
O 1.192814 -3.261239 -1.043837
O 3.372388 -1.483428 1.559579
O -3.462159 -1.587029 -1.563159
O 3.445616 1.550965 -1.462853
O -3.420636 1.505956 1.571642
O 1.455569 -1.481266 3.456226
O 1.551861 1.571469 -3.398535
O -1.515782 1.519736 3.462862
O -1.838508 -1.417000 -3.820160
O -1.572475 -3.669344 -1.265374
O -1.518422 3.389114 1.551946
O 1.536364 -3.431686 1.619501
O 1.496642 3.419177 -1.456008
O -0.242747 -3.770421 3.793007
O 3.870422 -0.152867 -3.714501
O -0.221891 3.750043 -3.713127
O 0.251591 3.781971 3.753701
O 3.783361 -3.754086 -0.163131
O 3.778936 3.762364 0.220711
O -3.763909 3.718202 -0.206010
O -3.882937 -3.628312 0.267855
O -3.891510 0.359834 -3.631023
O -3.726301 -0.208009 3.802094
O 3.705221 0.205187 3.788858
H -0.596029 -3.448348 -1.259345

Total CPs

Type CP Number
3,-3 52
3,+1 41
3,-1 79
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.091304 -2.602673 2.558680 0.1240649E+06
2 0.105342 2.517704 -2.541598 0.1240648E+06
3 -0.065665 2.602115 2.522275 0.1240649E+06
4 -2.528427 -0.247371 -2.726591 0.1240647E+06
5 -0.070979 -0.080245 -0.073155 0.4276087E+05
6 2.458271 -2.623051 0.020510 0.4361414E+07
7 2.605960 2.525785 -0.144793 0.4361415E+07
8 -2.572671 2.469666 0.079148 0.4361414E+07
9 -2.610667 -2.502556 -0.115296 0.4361414E+07
10 -2.499669 0.141118 2.614920 0.4361414E+07
11 2.525520 -0.144802 2.554458 0.4361414E+07
12 2.493018 -0.020267 -2.635885 0.4361415E+07
13 0.938233 -1.040597 0.924534 0.3190217E+03
14 -1.068703 -1.043390 -1.039218 0.3190879E+03
15 0.969805 0.892893 -1.024242 0.3190308E+03
16 -0.972049 0.952062 0.962928 0.3190156E+03
17 -2.974527 -1.119004 1.155057 0.3188770E+03
18 2.991996 -1.177193 -1.151485 0.3188104E+03
19 -3.014844 1.146884 -1.089890 0.3190444E+03
20 2.976146 1.179720 1.193830 0.3188483E+03
21 1.326536 -1.130817 -3.317914 0.3193404E+03
22 1.104810 1.143275 2.997947 0.3189456E+03
23 -1.162023 1.148170 -3.009174 0.3189679E+03
24 -1.162993 -1.145986 3.050903 0.3189319E+03
25 -1.134214 2.999699 -1.105477 0.3189300E+03
26 -1.188495 -3.003278 1.217961 0.3189651E+03
27 1.160007 3.041856 1.164947 0.3189776E+03
28 1.192814 -3.261239 -1.043837 0.3192297E+03
29 3.372388 -1.483428 1.559579 0.3190061E+03
30 -3.462159 -1.587029 -1.563159 0.3189781E+03
31 3.445616 1.550965 -1.462853 0.3190413E+03
32 -3.420636 1.505956 1.571642 0.3189447E+03
33 1.455569 -1.481266 3.456226 0.3189976E+03
34 1.551861 1.571469 -3.398535 0.3190117E+03
35 -1.515782 1.519736 3.462862 0.3190092E+03
36 -1.838508 -1.417000 -3.820160 0.3194365E+03
37 -1.572475 -3.669344 -1.265374 0.3187264E+03
38 -1.518422 3.389114 1.551946 0.3190380E+03
39 1.536364 -3.431686 1.619501 0.3190229E+03
40 1.496642 3.419177 -1.456008 0.3189970E+03
41 -0.242747 -3.770421 3.793007 0.3194414E+03
42 3.870422 -0.152867 -3.714501 0.3192502E+03
43 -0.221891 3.750043 -3.713127 0.3194477E+03
44 0.251591 3.781971 3.753701 0.3194226E+03
45 3.783361 -3.754086 -0.163131 0.3192610E+03
46 3.778936 3.762364 0.220711 0.3192943E+03
47 -3.763909 3.718202 -0.206010 0.3192731E+03
48 -3.882937 -3.628312 0.267855 0.3193125E+03
49 -3.891510 0.359834 -3.631023 0.3193960E+03
50 -3.726301 -0.208009 3.802094 0.3193013E+03
51 3.705221 0.205187 3.788858 0.3192946E+03
52 -0.596029 -3.448348 -1.259345 0.4353054E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.174890 1.208052 1.246072 0.2829538E-01 0.1130238E+00 0.1833676E-01 0.1601902E+01 -0.5914666E+01 0.2638117E-01 -0.2450640E-01 0.1874775E-02
54 -1.667075 -0.536543 0.532163 0.9995461E-02 0.3825946E-01 0.1266171E-02 0.8353705E+00 -0.1548810E+01 0.7708277E-02 -0.5851690E-02 0.1856587E-02
56 -2.898608 0.197964 0.229457 0.6185147E-02 0.2578818E-01 0.7344956E-03 0.5568982E+00 -0.2622482E+01 0.4896421E-02 -0.3345798E-02 0.1550624E-02
57 -1.751665 -1.734076 1.790511 0.1235299E-01 0.6186747E-01 0.2544786E-02 0.7352541E+00 -0.1243963E+01 0.1220659E-01 -0.8946315E-02 0.3260276E-02
58 2.908307 0.111098 -0.095271 0.4909329E-02 0.1984722E-01 0.4691171E-03 0.4923610E+00 -0.4766089E+01 0.3715037E-02 -0.2468269E-02 0.1246769E-02
61 -0.178415 2.940959 0.220140 0.5659036E-02 0.2360333E-01 0.6149103E-03 0.5246592E+00 -0.2506960E+01 0.4449876E-02 -0.2998919E-02 0.1450956E-02
64 -2.892341 -0.289265 -0.306506 0.5759600E-02 0.2387196E-01 0.4831563E-03 0.5342103E+00 -0.1431158E+01 0.4510020E-02 -0.3052050E-02 0.1457970E-02
66 -1.749927 1.718544 -1.737742 0.1140095E-01 0.5572115E-01 0.2112979E-02 0.7142140E+00 -0.1284906E+01 0.1094506E-01 -0.7959832E-02 0.2985228E-02
71 -0.539968 -0.580322 1.665890 0.8227547E-02 0.3213182E-01 0.8079349E-03 0.7191096E+00 -0.1422356E+01 0.6318066E-02 -0.4603177E-02 0.1714889E-02
75 -1.995789 2.002848 2.041727 0.1238077E-01 0.5801279E-01 0.1876815E-02 0.7870498E+00 -0.1103304E+01 0.1157125E-01 -0.8639312E-02 0.2931943E-02
78 -0.617632 -1.687810 0.520763 0.8996491E-02 0.3422157E-01 0.9825071E-03 0.7836133E+00 -0.1506566E+01 0.6820948E-02 -0.5086504E-02 0.1734444E-02
79 -0.069121 -2.281108 -1.016721 0.6721898E-02 0.2638910E-01 0.9054027E-03 0.6251848E+00 -0.4559730E+01 0.5085603E-02 -0.3573931E-02 0.1511672E-02
81 0.082273 -3.049176 0.166968 0.5373759E-02 0.2152664E-01 0.5660639E-03 0.5277567E+00 -0.4628669E+01 0.4061142E-02 -0.2740623E-02 0.1320519E-02
90 1.144553 -2.218692 1.302891 0.2796372E-01 0.1141316E+00 0.1914585E-01 0.1555483E+01 -0.9435067E+01 0.2641901E-01 -0.2430512E-01 0.2113892E-02
91 -1.098697 2.144572 1.349772 0.2727973E-01 0.1102216E+00 0.1719843E-01 0.1545539E+01 -0.5527780E+01 0.2546826E-01 -0.2338112E-01 0.2087143E-02
96 -0.596671 0.485271 -1.687753 0.8936751E-02 0.3433915E-01 0.1016161E-02 0.7723066E+00 -0.1542921E+01 0.6828205E-02 -0.5071625E-02 0.1756581E-02
97 -1.696017 0.480920 -0.560603 0.9546031E-02 0.3610861E-01 0.1155345E-02 0.8197985E+00 -0.1584655E+01 0.7251509E-02 -0.5475866E-02 0.1775643E-02
99 -0.294198 -0.490861 -3.206765 0.3245672E-02 0.1296945E-01 0.1400835E-03 0.3780357E+00 -0.1465623E+01 0.2365863E-02 -0.1489363E-02 0.8764992E-03
100 0.191296 2.966138 -0.149434 0.5642142E-02 0.2339327E-01 0.6003809E-03 0.5267393E+00 -0.2379246E+01 0.4412301E-02 -0.2976285E-02 0.1436016E-02
101 -0.520678 1.617991 -0.571196 0.8816063E-02 0.3400721E-01 0.9289176E-03 0.7623715E+00 -0.1452084E+01 0.6748123E-02 -0.4994444E-02 0.1753679E-02
102 -0.334496 -1.032060 -2.744068 0.3167581E-02 0.1275944E-01 0.1158910E-03 0.3689729E+00 -0.1286875E+01 0.2322735E-02 -0.1455610E-02 0.8671245E-03
104 -2.233051 -1.107776 -1.490710 0.2938369E-01 0.1194939E+00 0.1800816E-01 0.1613534E+01 -0.2724340E+01 0.2794929E-01 -0.2602511E-01 0.1924179E-02
106 0.602185 -1.615532 -1.697247 0.3079827E-02 0.1187380E-01 0.7902628E-04 0.3783560E+00 -0.1104772E+01 0.2166155E-02 -0.1363860E-02 0.8022948E-03
108 -0.194619 0.171869 2.948609 0.5810992E-02 0.2403819E-01 0.6644259E-03 0.5384290E+00 -0.3070806E+01 0.4545651E-02 -0.3081754E-02 0.1463897E-02
110 -1.043602 1.403676 2.176861 0.2492394E-01 0.9653703E-01 0.1144087E-01 0.1518031E+01 -0.2587512E+01 0.2219559E-01 -0.2025693E-01 0.1938662E-02
111 0.155985 -0.189553 2.970023 0.5742349E-02 0.2387619E-01 0.6144770E-03 0.5314522E+00 -0.2254404E+01 0.4508075E-02 -0.3047103E-02 0.1460972E-02
115 1.113787 -1.321018 2.163664 0.2557267E-01 0.1013440E+00 0.1445892E-01 0.1509299E+01 -0.5117709E+01 0.2326392E-01 -0.2119186E-01 0.2072065E-02
118 2.196482 1.024174 -1.413703 0.2516745E-01 0.9660737E-01 0.1196457E-01 0.1541707E+01 -0.2913110E+01 0.2230707E-01 -0.2046230E-01 0.1844772E-02
127 0.548196 1.667864 0.478310 0.7264785E-02 0.2823757E-01 0.6131899E-03 0.6650034E+00 -0.1405900E+01 0.5488681E-02 -0.3917970E-02 0.1570711E-02
130 0.514247 0.455631 1.651607 0.8048237E-02 0.3176226E-01 0.7763634E-03 0.7012450E+00 -0.1406999E+01 0.6221756E-02 -0.4502948E-02 0.1718808E-02
133 1.633494 -0.590015 -0.558123 0.9050610E-02 0.3612560E-01 0.1013846E-02 0.7497698E+00 -0.1416740E+01 0.7149511E-02 -0.5267623E-02 0.1881888E-02
138 2.024068 1.997753 -1.989890 0.1192483E-01 0.5568653E-01 0.1743454E-02 0.7702238E+00 -0.1099047E+01 0.1106822E-01 -0.8214801E-02 0.2853415E-02
139 1.653888 0.488716 0.515472 0.7675440E-02 0.3007105E-01 0.7016889E-03 0.6843894E+00 -0.1415217E+01 0.5869355E-02 -0.4220947E-02 0.1648408E-02
140 0.333775 -1.911682 -0.693148 0.6342970E-02 0.2466366E-01 0.6357110E-03 0.6072627E+00 -0.1999493E+01 0.4734666E-02 -0.3303416E-02 0.1431250E-02
142 2.908402 -0.082985 0.101789 0.4915807E-02 0.1981677E-01 0.4845476E-03 0.4942026E+00 -0.8281618E+01 0.3710857E-02 -0.2467522E-02 0.1243335E-02
146 1.232404 2.128894 -1.213898 0.2579854E-01 0.1028834E+00 0.1538507E-01 0.1508667E+01 -0.7535045E+01 0.2361459E-01 -0.2150834E-01 0.2106251E-02
152 1.722534 1.775686 1.767281 0.1235571E-01 0.6181136E-01 0.2547252E-02 0.7361919E+00 -0.1251588E+01 0.1219794E-01 -0.8943031E-02 0.3254904E-02
155 1.977616 -2.015268 2.044725 0.1218536E-01 0.5728234E-01 0.1845012E-02 0.7762287E+00 -0.1105704E+01 0.1139973E-01 -0.8478878E-02 0.2920853E-02
157 1.499994 -2.023987 -2.009221 0.6280667E-02 0.2726574E-01 0.8712788E-03 0.5403462E+00 -0.2908225E+01 0.5158162E-02 -0.3499890E-02 0.1658272E-02
161 1.300205 1.127233 -2.201957 0.2883577E-01 0.1183015E+00 0.2090259E-01 0.1579461E+01 -0.1256409E+02 0.2750244E-01 -0.2542951E-01 0.2072934E-02
170 2.142941 -1.403528 1.068343 0.2763756E-01 0.1090333E+00 0.1613665E-01 0.1596689E+01 -0.3732033E+01 0.2542605E-01 -0.2359379E-01 0.1832263E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.910566 0.062683 0.082838 0.6221313E-02 0.2492362E-01 0.8894374E-03 0.5818426E+00 0.1671905E+01 0.4758171E-02 -0.3285437E-02 0.1472734E-02
59 -1.703143 0.534441 1.750305 0.4746773E-01 0.1899491E+00 0.8879616E-01 0.2257564E+01 0.1326689E-01 0.4952578E-01 -0.5156428E-01 -0.2038502E-02
60 -3.298054 -3.111074 0.090250 0.2408730E+00 0.9035605E+00 0.3188676E+01 0.7111634E+01 0.9107169E-03 0.4183348E+00 -0.6107794E+00 -0.1924446E+00
62 -3.045478 -2.005467 -0.889801 0.1544588E+00 0.6004309E+00 0.1265010E+01 0.5103144E+01 0.7137828E-01 0.2277420E+00 -0.3053763E+00 -0.7763431E-01
63 -3.000668 -0.948174 -2.100237 0.1160653E+00 0.4368540E+00 0.6561865E+00 0.4356264E+01 0.3313288E-01 0.1521028E+00 -0.1949921E+00 -0.4288930E-01
65 -3.216210 3.143974 -0.074078 0.2364663E+00 0.8733669E+00 0.3022517E+01 0.7134526E+01 0.7746949E-02 0.4051886E+00 -0.5920355E+00 -0.1868469E+00
67 -0.001305 2.951291 0.044546 0.5712722E-02 0.2294078E-01 0.7525967E-03 0.5483739E+00 0.2254051E+01 0.4347635E-02 -0.2960075E-02 0.1387560E-02
68 -2.736029 -0.526414 1.837662 0.1249802E+00 0.5213450E+00 0.8519127E+00 0.4129428E+01 0.1160113E-01 0.1765932E+00 -0.2228502E+00 -0.4625695E-01
69 -3.162736 -0.046866 3.256326 0.2405887E+00 0.8852145E+00 0.3132032E+01 0.7244749E+01 0.1496505E-02 0.4147506E+00 -0.6081976E+00 -0.1934470E+00
70 -3.257403 0.077051 -3.208306 0.2230318E+00 0.8184735E+00 0.2655526E+01 0.6905894E+01 0.1982721E-01 0.3719244E+00 -0.5392304E+00 -0.1673060E+00
72 -2.768938 0.480048 -1.865257 0.6913739E-01 0.2941898E+00 0.2342006E+00 0.2727976E+01 0.6651177E-02 0.8247092E-01 -0.9139438E-01 -0.8923461E-02
73 -2.972953 0.864616 2.046750 0.1408608E+00 0.5561647E+00 0.1045058E+01 0.4724907E+01 0.4391891E-01 0.2021869E+00 -0.2653326E+00 -0.6314571E-01
74 -2.796957 1.754953 -0.548585 0.1928064E+00 0.7858674E+00 0.2120455E+01 0.5642432E+01 0.1659342E-01 0.3157363E+00 -0.4350059E+00 -0.1192695E+00
76 -3.004372 1.949558 0.873318 0.1343248E+00 0.5229005E+00 0.9343807E+00 0.4642884E+01 0.3182767E-01 0.1883070E+00 -0.2458889E+00 -0.5758189E-01
77 -2.034493 -3.106725 -0.716718 0.1474090E+00 0.5488556E+00 0.1115389E+01 0.5164501E+01 0.1160629E+00 0.2095828E+00 -0.2819517E+00 -0.7236891E-01
80 -1.853520 -2.750904 0.589152 0.1170792E+00 0.4816563E+00 0.7277974E+00 0.4008750E+01 0.2336164E-01 0.1607277E+00 -0.2010413E+00 -0.4031363E-01
82 -1.799588 -1.731580 -0.561620 0.5687121E-01 0.2278539E+00 0.1371134E+00 0.2543572E+01 0.1642807E-01 0.6212411E-01 -0.6728474E-01 -0.5160629E-02
83 0.029192 -2.190363 -0.987908 0.6734557E-02 0.2623550E-01 0.1028790E-02 0.6308200E+00 0.3623337E+01 0.5062162E-02 -0.3565449E-02 0.1496714E-02
84 -2.786319 -1.764191 0.565482 0.1496691E+00 0.6296746E+00 0.1265785E+01 0.4617257E+01 0.1726604E-01 0.2260862E+00 -0.2947537E+00 -0.6866751E-01
85 -1.736718 1.676458 0.512672 0.4938795E-01 0.1976344E+00 0.9775634E-01 0.2318030E+01 0.1358315E-01 0.5202750E-01 -0.5464640E-01 -0.2618900E-02
88 -1.802972 2.736714 -0.550641 0.1414729E+00 0.5834185E+00 0.1105701E+01 0.4536858E+01 0.1285300E-01 0.2075234E+00 -0.2691921E+00 -0.6166875E-01
89 -2.003806 2.939066 0.857140 0.1150766E+00 0.4571867E+00 0.6733763E+00 0.4103595E+01 0.1937890E-01 0.1543690E+00 -0.1944413E+00 -0.4007232E-01
92 -1.783925 -0.548196 2.828479 0.1526378E+00 0.6399215E+00 0.1317793E+01 0.4694505E+01 0.2193826E-01 0.2318250E+00 -0.3036697E+00 -0.7184466E-01
95 -1.806445 0.486379 -2.857042 0.1210410E+00 0.4959198E+00 0.7747600E+00 0.4115499E+01 0.1438409E-01 0.1676932E+00 -0.2114064E+00 -0.4371324E-01
98 -1.964607 0.877992 3.050777 0.1621658E+00 0.6334765E+00 0.1409365E+01 0.5245837E+01 0.5753416E-01 0.2440425E+00 -0.3297159E+00 -0.8567338E-01
105 -1.767058 -0.625638 -1.841900 0.4692070E-01 0.1921868E+00 0.9317243E-01 0.2188586E+01 0.1896900E-01 0.4955686E-01 -0.5106702E-01 -0.1510155E-02
109 -0.557455 -0.543062 -0.537910 0.1895036E+00 0.5121349E+00 0.1382866E+01 0.8412492E+01 0.2512291E-01 0.2648696E+00 -0.4017055E+00 -0.1368359E+00
112 0.011858 -3.389577 -1.175151 0.3298229E-01 0.1017471E+00 0.4631627E-01 0.2297343E+01 0.7806087E-02 0.2669735E-01 -0.2795792E-01 -0.1260575E-02
113 0.503938 -1.789987 1.708824 0.4279953E-01 0.1777433E+00 0.7442100E-01 0.2030260E+01 0.1246240E-01 0.4465993E-01 -0.4488403E-01 -0.2241030E-03
114 -0.589675 -2.792701 1.847259 0.1470430E+00 0.6147815E+00 0.1191748E+01 0.4591625E+01 0.3826922E-01 0.2200822E+00 -0.2864690E+00 -0.6638679E-01
117 -0.826306 2.020773 2.996418 0.1063444E+00 0.4155393E+00 0.5513773E+00 0.3958456E+01 0.2683032E-01 0.1377938E+00 -0.1717027E+00 -0.3390897E-01
119 -0.549541 2.751796 -1.779953 0.1265844E+00 0.5259744E+00 0.8541929E+00 0.4181022E+01 0.9105647E-02 0.1792920E+00 -0.2270904E+00 -0.4779841E-01
120 -0.835876 2.997738 1.998554 0.1447327E+00 0.5613078E+00 0.1078556E+01 0.4898052E+01 0.5620633E-01 0.2081061E+00 -0.2758852E+00 -0.6777914E-01
121 -0.566453 -1.830199 2.801558 0.1184621E+00 0.4914482E+00 0.7428651E+00 0.4006527E+01 0.1903822E-02 0.1639497E+00 -0.2050374E+00 -0.4108767E-01
122 -0.256827 -1.250969 -3.530611 0.4698207E-02 0.1846672E-01 0.6265527E-03 0.4917871E+00 0.1536543E+00 0.3456190E-02 -0.2295701E-02 0.1160489E-02
123 0.429029 0.388156 -0.531667 0.1801617E+00 0.4737834E+00 0.1223161E+01 0.8358671E+01 0.5348332E-02 0.2439722E+00 -0.3694986E+00 -0.1255264E+00
124 -0.061130 0.032966 2.952951 0.5836599E-02 0.2346268E-01 0.7766867E-03 0.5556935E+00 0.2712846E+01 0.4453700E-02 -0.3041729E-02 0.1411971E-02
129 -0.505934 0.415933 0.425037 0.1780896E+00 0.4654024E+00 0.1182245E+01 0.8346711E+01 0.2315843E-02 0.2394245E+00 -0.3624985E+00 -0.1230739E+00
131 -0.565405 1.790358 -2.770256 0.1366454E+00 0.5787676E+00 0.1025691E+01 0.4316188E+01 0.2897724E-01 0.2005475E+00 -0.2564031E+00 -0.5585562E-01
132 -0.086262 -3.226352 3.218174 0.2305888E+00 0.8337651E+00 0.2819137E+01 0.7166379E+01 0.2038321E-02 0.3879224E+00 -0.5674034E+00 -0.1794811E+00
134 -0.512007 1.744933 1.710971 0.3947391E-01 0.1640653E+00 0.6162221E-01 0.1922118E+01 0.4136694E-01 0.4048391E-01 -0.3995151E-01 0.5324076E-03
136 -0.068337 3.176111 -3.167388 0.2306295E+00 0.8394261E+00 0.2835549E+01 0.7120147E+01 0.5704596E-03 0.3889392E+00 -0.5680219E+00 -0.1790827E+00
137 0.102783 3.232192 3.180499 0.2290187E+00 0.8218994E+00 0.2760581E+01 0.7187525E+01 0.2355349E-02 0.3831258E+00 -0.5607768E+00 -0.1776510E+00
141 0.413618 -0.543503 0.406628 0.1799565E+00 0.4745853E+00 0.1223400E+01 0.8328720E+01 0.7126868E-02 0.2437929E+00 -0.3689394E+00 -0.1251465E+00
143 1.368760 -2.110719 -2.098171 0.6317212E-02 0.2598580E-01 0.1038134E-02 0.5724702E+00 0.1530124E+01 0.4950803E-02 -0.3405158E-02 0.1545646E-02
144 1.696640 0.426074 -1.794512 0.4658897E-01 0.1835320E+00 0.8461894E-01 0.2264852E+01 0.1890855E-01 0.4790837E-01 -0.4993375E-01 -0.2025371E-02
145 0.525334 1.671394 -1.750869 0.4599786E-01 0.1906430E+00 0.8796095E-01 0.2134462E+01 0.1548248E-01 0.4872884E-01 -0.4979693E-01 -0.1068090E-02
147 0.809438 -1.998656 3.011089 0.1228355E+00 0.4769674E+00 0.7524915E+00 0.4385286E+01 0.4201868E-01 0.1666462E+00 -0.2140505E+00 -0.4740431E-01
148 0.838958 2.971429 -1.957082 0.1225960E+00 0.4761439E+00 0.7496049E+00 0.4378602E+01 0.4602844E-01 0.1662258E+00 -0.2134157E+00 -0.4718986E-01
149 0.584999 2.816515 1.800232 0.1531314E+00 0.6363963E+00 0.1301636E+01 0.4745980E+01 0.2821778E-01 0.2319129E+00 -0.3047267E+00 -0.7281381E-01
150 0.855773 -3.021120 2.048880 0.1451693E+00 0.5710011E+00 0.1096225E+01 0.4839135E+01 0.8078800E-01 0.2102982E+00 -0.2778461E+00 -0.6754789E-01
151 1.697419 -0.583456 1.703931 0.4170856E-01 0.1655644E+00 0.6411994E-01 0.2087797E+01 0.4270171E-01 0.4199676E-01 -0.4260243E-01 -0.6056699E-03
153 0.870049 2.003970 -2.974259 0.1392879E+00 0.5489081E+00 0.1001973E+01 0.4698609E+01 0.7858807E-01 0.1989474E+00 -0.2606677E+00 -0.6172035E-01
154 0.551854 1.826448 2.755918 0.1358362E+00 0.5635341E+00 0.9992865E+00 0.4389199E+01 0.1376549E-01 0.1969833E+00 -0.2530831E+00 -0.5609981E-01
156 1.663983 -1.794841 0.462910 0.4958924E-01 0.1969494E+00 0.9880515E-01 0.2341914E+01 0.1310638E-01 0.5204318E-01 -0.5484900E-01 -0.2805820E-02
158 1.836309 2.783344 0.548954 0.1150081E+00 0.4841665E+00 0.7153751E+00 0.3871082E+01 0.1439836E-01 0.1587881E+00 -0.1965346E+00 -0.3774647E-01
159 1.766766 0.540037 2.772658 0.1306268E+00 0.5457192E+00 0.9346712E+00 0.4246498E+01 0.1476998E-01 0.1875113E+00 -0.2385929E+00 -0.5108154E-01
160 2.748926 0.559611 1.827978 0.1354543E+00 0.5716589E+00 0.1027360E+01 0.4306563E+01 0.1183019E-01 0.1978550E+00 -0.2527953E+00 -0.5494031E-01
162 1.987992 0.824469 -3.020154 0.1243901E+00 0.4759486E+00 0.7816395E+00 0.4487759E+01 0.2606008E-01 0.1683224E+00 -0.2176576E+00 -0.4933523E-01
163 1.751819 1.676384 -0.575951 0.3905067E-01 0.1539160E+00 0.5431294E-01 0.2012382E+01 0.3014995E-01 0.3855840E-01 -0.3863781E-01 -0.7940509E-04
164 1.770315 -2.964803 -0.548264 0.2211967E+00 0.8643662E+00 0.2737148E+01 0.6449806E+01 0.2263828E-01 0.3763524E+00 -0.5366133E+00 -0.1602609E+00
165 1.964325 -3.031180 0.869022 0.1197802E+00 0.4603012E+00 0.7215999E+00 0.4357250E+01 0.2233494E-01 0.1602855E+00 -0.2054958E+00 -0.4521022E-01
167 2.003703 2.984508 -0.840842 0.1456912E+00 0.5682224E+00 0.1116894E+01 0.4891972E+01 0.3792140E-01 0.2105257E+00 -0.2789958E+00 -0.6847013E-01
169 2.726164 -1.851401 -0.605042 0.1412942E+00 0.5831921E+00 0.1102399E+01 0.4529066E+01 0.6426060E-02 0.2072535E+00 -0.2687090E+00 -0.6145547E-01
171 2.742900 -0.635850 -1.843922 0.1374909E+00 0.5652009E+00 0.1037483E+01 0.4465467E+01 0.5740577E-02 0.1993621E+00 -0.2574239E+00 -0.5806184E-01
172 2.963123 -0.861202 2.011868 0.1726218E+00 0.6724290E+00 0.1607738E+01 0.5484363E+01 0.5139057E-01 0.2657317E+00 -0.3633561E+00 -0.9762445E-01
173 2.785863 1.806976 0.568576 0.1417623E+00 0.5946678E+00 0.1126935E+01 0.4466221E+01 0.1220858E-01 0.2097745E+00 -0.2708821E+00 -0.6110760E-01
174 3.042267 1.994071 -0.851989 0.1855871E+00 0.7216451E+00 0.1880836E+01 0.5765926E+01 0.4920718E-01 0.2936472E+00 -0.4068831E+00 -0.1132359E+00
175 2.923169 -2.013079 0.830182 0.9191247E-01 0.3655545E+00 0.4073747E+00 0.3528730E+01 0.4519423E-02 0.1146734E+00 -0.1379581E+00 -0.2328476E-01
176 2.908928 -0.015051 0.033715 0.4917297E-02 0.1968163E-01 0.5052627E-03 0.4978472E+00 0.1048149E+02 0.3688541E-02 -0.2456673E-02 0.1231868E-02
177 3.240233 3.194284 0.052160 0.2402812E+00 0.8724990E+00 0.3092005E+01 0.7334681E+01 0.3320917E-02 0.4120624E+00 -0.6060001E+00 -0.1939377E+00
178 3.237144 -0.091146 -3.218785 0.2332127E+00 0.8583230E+00 0.2931138E+01 0.7093864E+01 0.1855669E-01 0.3967549E+00 -0.5789291E+00 -0.1821742E+00
179 3.163260 0.043673 3.221783 0.2403672E+00 0.8756271E+00 0.3102316E+01 0.7312840E+01 0.4576055E-02 0.4127429E+00 -0.6065790E+00 -0.1938361E+00
180 2.977830 0.804900 -2.008911 0.7952151E-01 0.3193541E+00 0.2975339E+00 0.3173085E+01 0.1491949E-02 0.9544809E-01 -0.1110577E+00 -0.1560956E-01
181 -0.813553 -3.495469 -1.259612 0.3146524E+00 -0.1630587E+01 0.5554563E+01 -0.6151594E+01 0.2540307E-02 0.1461817E+00 -0.7000101E+00 -0.5538284E+00
182 -2.157965 -0.872723 -3.308543 0.2232818E+00 0.8538678E+00 0.2739145E+01 0.6632006E+01 0.1716522E-01 0.3782636E+00 -0.5430603E+00 -0.1647967E+00
183 1.944610 -0.855070 3.017392 0.1459477E+00 0.5719216E+00 0.1126034E+01 0.4874595E+01 0.4184838E-01 0.2114822E+00 -0.2799840E+00 -0.6850179E-01
184 1.861547 -0.619172 -3.004137 0.2366479E+00 0.9046105E+00 0.3116372E+01 0.6896932E+01 0.1366354E-01 0.4107283E+00 -0.5953039E+00 -0.1845757E+00
185 3.173931 -3.234301 -0.077736 0.2347647E+00 0.8681905E+00 0.2982381E+01 0.7091194E+01 0.1501834E-01 0.4012196E+00 -0.5853915E+00 -0.1841719E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
86 -1.908669 1.919708 1.956815 0.1233971E-01 0.5711899E-01 0.1463983E-02 0.7949514E+00 -0.8521012E+00 0.1141178E-01 -0.8543818E-02 0.2867965E-02
87 0.074912 2.250520 -0.014224 0.4479642E-02 0.1832632E-01 0.1430910E-03 0.4577307E+00 -0.3313128E+00 0.3403909E-02 -0.2226237E-02 0.1177672E-02
93 -2.317136 -0.019419 -0.016679 0.5275637E-02 0.2156619E-01 0.2242435E-03 0.5108554E+00 -0.4588559E+00 0.4053414E-02 -0.2715282E-02 0.1338132E-02
94 -1.136346 1.086397 -1.158277 0.5322953E-02 0.2047720E-01 0.1519401E-03 0.5460892E+00 -0.2743636E+00 0.3878800E-02 -0.2638298E-02 0.1240501E-02
103 -1.093321 -1.126177 1.173514 0.5369539E-02 0.2095828E-01 0.1589983E-03 0.5413596E+00 -0.1401277E+00 0.3965796E-02 -0.2692021E-02 0.1273775E-02
107 0.016616 -0.061006 2.265307 0.4620136E-02 0.1889588E-01 0.1523053E-03 0.4673804E+00 -0.3321755E+00 0.3517296E-02 -0.2310621E-02 0.1206675E-02
116 -0.092595 -2.391891 -0.122738 0.4165952E-02 0.1683621E-01 0.1173833E-03 0.4414613E+00 -0.3730345E+00 0.3115724E-02 -0.2022395E-02 0.1093328E-02
125 -0.294445 -0.609745 -2.768630 0.3029094E-02 0.1218632E-01 0.8738248E-04 0.3585877E+00 -0.4765064E+00 0.2213130E-02 -0.1379681E-02 0.8334487E-03
126 1.896608 -1.942538 1.959341 0.1215101E-01 0.5665476E-01 0.1465026E-02 0.7811439E+00 -0.8520579E+00 0.1128644E-01 -0.8409189E-02 0.2877250E-02
128 0.756824 -1.479262 -1.552104 0.3056914E-02 0.1192797E-01 0.6493723E-04 0.3719793E+00 -0.8736223E+00 0.2172868E-02 -0.1363744E-02 0.8091241E-03
135 1.065993 1.096822 1.051467 0.4511678E-02 0.1772678E-01 0.1160509E-03 0.4788654E+00 -0.1718982E+00 0.3308161E-02 -0.2184627E-02 0.1123534E-02
166 1.954884 1.921710 -1.924210 0.1190180E-01 0.5521071E-01 0.1425041E-02 0.7743626E+00 -0.8666955E+00 0.1098316E-01 -0.8163652E-02 0.2819513E-02
168 2.331252 -0.014084 0.025940 0.4305339E-02 0.1777107E-01 0.1525933E-03 0.4418196E+00 -0.2265528E+00 0.3288996E-02 -0.2135224E-02 0.1153772E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.414083 2.415625 31
2 121 1 24 1.984309 1.984890 26
3 114 1 26 1.896285 1.896992 27
4 147 1 33 1.981000 1.981834 27
5 150 1 39 1.912464 1.913219 25
6 132 1 41 1.731702 1.731720 23
7 141 2 13 1.713525 1.713537 22
8 109 2 14 1.690084 1.690133 24
9 123 2 15 1.713124 1.713140 22
10 129 2 16 1.717863 1.717871 22
11 145 3 15 2.385304 2.387026 30
12 131 3 23 1.923659 1.924209 28
13 119 3 25 1.957361 1.958017 26
14 153 3 34 1.929279 1.930076 26
15 148 3 40 1.981634 1.982461 27
16 136 3 43 1.731537 1.731558 23
17 134 4 16 2.444538 2.446278 33
18 154 4 22 1.929894 1.930450 26
19 149 4 27 1.880953 1.881450 26
20 117 4 35 2.039384 2.040119 28
21 120 4 38 1.916093 1.916828 28
22 137 4 44 1.734682 1.734697 24
23 156 5 13 2.373170 2.374801 28
24 169 5 18 1.936218 1.936647 27
25 164 5 28 1.772428 1.772532 24
26 175 5 29 2.122047 2.122629 29
27 165 5 39 2.015088 2.015686 25
28 185 5 45 1.751808 1.751829 24
29 163 6 15 2.473210 2.474862 29
30 173 6 20 1.934125 1.934572 26
31 158 6 27 2.018050 2.018474 25
32 174 6 31 1.841896 1.842252 25
33 167 6 40 1.935981 1.936576 25
34 177 6 46 1.743156 1.743169 24
35 85 7 16 2.376169 2.377666 30
36 74 7 19 1.819868 1.820172 24
37 88 7 25 1.937377 1.937780 27
38 76 7 32 1.968583 1.969158 26
39 89 7 38 2.031246 2.031763 28
40 65 7 47 1.749058 1.749073 24
41 82 8 14 2.315264 2.317431 30
42 84 8 17 1.913219 1.913757 27
43 80 8 26 2.012677 2.013135 27
44 62 8 30 1.912991 1.913625 27
45 77 8 37 1.939566 1.940841 28
46 60 8 48 1.741494 1.741511 23
47 105 9 14 2.368895 2.371330 30
48 72 9 19 2.204391 2.204930 28
49 95 9 23 1.973435 1.973998 27
50 63 9 30 2.005022 2.005791 27
51 182 9 36 1.743535 1.743578 24
52 70 9 49 1.744904 1.744940 24
53 59 10 16 2.391721 2.393511 30
54 68 10 17 1.986101 1.986489 27
55 92 10 24 1.906153 1.906700 28
56 73 10 32 1.949203 1.949829 28
57 98 10 35 1.894103 1.894606 28
58 69 10 50 1.742383 1.742391 24
59 151 11 13 2.445114 2.446789 29
60 160 11 20 1.951597 1.952000 25
61 159 11 22 1.968309 1.968791 25
62 172 11 29 1.870532 1.870987 26
63 183 11 33 1.934971 1.935554 26
64 179 11 51 1.742966 1.742976 24
65 144 12 15 2.398215 2.400027 30
66 171 12 18 1.947023 1.947412 27
67 184 12 21 1.749047 1.749079 24
68 180 12 31 2.179958 2.180526 29
69 162 12 34 2.000259 2.000867 25
70 178 12 42 1.754490 1.754518 25
71 83 14 28 3.167544 3.172765 35
72 55 17 19 3.189932 3.200080 35
73 176 18 20 3.325026 3.329605 35
74 143 21 28 3.118975 3.141591 35
75 122 21 36 3.217399 3.219998 35
76 124 22 24 3.222802 3.228780 35
77 67 25 27 3.228011 3.232285 35
78 112 28 52 1.811467 1.814074 27
79 181 37 52 1.001160 1.001281 23

Timing

Factor
Cpu 227196.10
System 425.15
Elapsed 228824.79


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