GENERAL INFO

Title: /AsMoW As01Mo04W07O39-2H-iso-2419680
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115751
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo4O39W7
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: -5
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 0.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.18

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.7712 eV
Kinetic Energy 409.5618 eV
Coulomb (Steric+OrbInt) Energy -87.3682 eV
XC Energy -375.4982 eV
Solvation -29.4578 eV
Total Bonding Energy -448.5336 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073100
Orthogonalized Fragments: 0.00041152981669
SCF: 0.00027284609291

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
1.34972733 1.32950108 -0.38457074 1.93319209

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.54894255 1.77798092 -11.15306854 13.79023366 10.07485037 3.75870888

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.154659 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.166 41.348 224.051 314.565
Internal Energy (kcal.mol-1): 0.889 0.889 132.305 134.082
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.962 222.924
G (kJ.mol-1 // kcal.mol-1) -43105.8 // -10302.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.107014 -2.594033 2.529178
W 2.503569 -2.564190 -0.005395
W 2.571304 2.504166 -0.095127
W -2.625738 -2.503403 -0.102460
W -2.502314 -0.264659 -2.708672
W -2.502880 0.113148 2.616762
W 2.519306 -0.152541 2.567366
As -0.087721 -0.047924 -0.048152
Mo 0.040440 2.548155 -2.469334
Mo -0.110802 2.594190 2.526006
Mo -2.659482 2.478547 0.124375
Mo 2.585770 0.118514 -2.624310
O 0.920037 -1.018514 0.940560
O -1.074743 -1.011580 -1.032675
O 0.945953 0.943960 -0.971887
O -1.009199 0.954448 0.988217
O -3.008407 -1.087146 1.163527
O 3.072797 -1.139536 -1.119683
O -3.007351 1.180748 -1.086352
O 3.004421 1.151174 1.183834
O 1.356183 -1.270850 -3.073443
O 1.123345 1.154636 2.964900
O -1.152605 1.125136 -2.969791
O -1.163118 -1.145006 3.053095
O -1.153711 3.054486 -1.120721
O -1.218662 -2.966901 1.218466
O 1.163155 3.030231 1.122606
O 1.200747 -3.068311 -1.152244
O 3.358646 -1.503293 1.568763
O -3.458494 -1.554622 -1.546638
O 3.441405 1.492118 -1.477288
O -3.447770 1.544124 1.612896
O 1.440048 -1.498418 3.451693
O 1.536081 1.461537 -3.418088
O -1.511221 1.536464 3.454472
O -1.821921 -1.437503 -3.812060
O -1.599129 -3.656187 -1.265025
O -1.503992 3.416661 1.531751
O 1.499599 -3.421889 1.547454
O 1.545180 3.364827 -1.529017
O -0.222895 -3.786333 3.746849
O 3.853722 -0.118359 -3.774907
O -0.227926 3.715176 -3.714271
O 0.241903 3.781458 3.729677
O 3.761927 -3.755938 -0.210499
O 3.773016 3.716912 0.216212
O -3.823481 3.722561 -0.187865
O -3.903815 -3.613046 0.276028
O -3.859897 0.361321 -3.618799
O -3.716226 -0.212980 3.815474
O 3.695736 0.186088 3.798658
H 1.166568 -1.983082 -2.374630
H -0.627475 -3.429643 -1.278982

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 81
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.107014 -2.594033 2.529178 0.4361414E+07
2 2.503569 -2.564190 -0.005395 0.4361415E+07
3 2.571304 2.504166 -0.095127 0.4361414E+07
4 -2.625738 -2.503403 -0.102460 0.4361414E+07
5 -2.502314 -0.264659 -2.708672 0.4361414E+07
6 -2.502880 0.113148 2.616762 0.4361414E+07
7 2.519306 -0.152541 2.567366 0.4361414E+07
8 -0.087721 -0.047924 -0.048152 0.4276083E+05
9 0.040440 2.548155 -2.469334 0.1240648E+06
10 -0.110802 2.594190 2.526006 0.1240649E+06
11 -2.659482 2.478547 0.124375 0.1240648E+06
12 2.585770 0.118514 -2.624310 0.1240649E+06
13 0.920037 -1.018514 0.940560 0.3190139E+03
14 -1.074743 -1.011580 -1.032675 0.3190650E+03
15 0.945953 0.943960 -0.971887 0.3190337E+03
16 -1.009199 0.954448 0.988217 0.3190159E+03
17 -3.008407 -1.087146 1.163527 0.3188698E+03
18 3.072797 -1.139536 -1.119683 0.3189202E+03
19 -3.007351 1.180748 -1.086352 0.3191582E+03
20 3.004421 1.151174 1.183834 0.3188700E+03
21 1.356183 -1.270850 -3.073443 0.3188258E+03
22 1.123345 1.154636 2.964900 0.3189448E+03
23 -1.152605 1.125136 -2.969791 0.3189051E+03
24 -1.163118 -1.145006 3.053095 0.3188873E+03
25 -1.153711 3.054486 -1.120721 0.3190360E+03
26 -1.218662 -2.966901 1.218466 0.3188683E+03
27 1.163155 3.030231 1.122606 0.3189367E+03
28 1.200747 -3.068311 -1.152244 0.3191400E+03
29 3.358646 -1.503293 1.568763 0.3189971E+03
30 -3.458494 -1.554622 -1.546638 0.3189281E+03
31 3.441405 1.492118 -1.477288 0.3190237E+03
32 -3.447770 1.544124 1.612896 0.3190312E+03
33 1.440048 -1.498418 3.451693 0.3189459E+03
34 1.536081 1.461537 -3.418088 0.3191203E+03
35 -1.511221 1.536464 3.454472 0.3190199E+03
36 -1.821921 -1.437503 -3.812060 0.3193102E+03
37 -1.599129 -3.656187 -1.265025 0.3187358E+03
38 -1.503992 3.416661 1.531751 0.3191152E+03
39 1.499599 -3.421889 1.547454 0.3189641E+03
40 1.545180 3.364827 -1.529017 0.3190306E+03
41 -0.222895 -3.786333 3.746849 0.3193351E+03
42 3.853722 -0.118359 -3.774907 0.3194576E+03
43 -0.227926 3.715176 -3.714271 0.3194780E+03
44 0.241903 3.781458 3.729677 0.3194690E+03
45 3.761927 -3.755938 -0.210499 0.3192897E+03
46 3.773016 3.716912 0.216212 0.3193403E+03
47 -3.823481 3.722561 -0.187865 0.3194510E+03
48 -3.903815 -3.613046 0.276028 0.3193442E+03
49 -3.859897 0.361321 -3.618799 0.3192795E+03
50 -3.716226 -0.212980 3.815474 0.3193372E+03
51 3.695736 0.186088 3.798658 0.3193285E+03
52 1.166568 -1.983082 -2.374630 0.4221282E+00
53 -0.627475 -3.429643 -1.278982 0.4393058E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.210635 1.309862 1.183365 0.2747154E-01 0.1097357E+00 0.1688092E-01 0.1570617E+01 -0.4859311E+01 0.2547065E-01 -0.2350737E-01 0.1963277E-02
55 -0.234437 -2.339525 -1.108941 0.7563016E-02 0.3009264E-01 0.8833569E-03 0.6672849E+00 -0.1755143E+01 0.5852121E-02 -0.4181083E-02 0.1671038E-02
56 -2.898126 0.238420 0.241458 0.6045239E-02 0.2540179E-01 0.7083240E-03 0.5442160E+00 -0.2621117E+01 0.4809634E-02 -0.3268821E-02 0.1540813E-02
57 -2.897664 -0.249729 -0.288053 0.5639800E-02 0.2339379E-01 0.4642406E-03 0.5263630E+00 -0.1432931E+01 0.4412033E-02 -0.2975618E-02 0.1436415E-02
59 -2.241606 -1.193358 -1.352696 0.3158774E-01 0.1325277E+00 0.2537471E-01 0.1641234E+01 -0.6585359E+01 0.3115083E-01 -0.2916973E-01 0.1981099E-02
63 1.670270 -0.537241 -0.548934 0.8131492E-02 0.3175202E-01 0.7823646E-03 0.7136067E+00 -0.1414356E+01 0.6236105E-02 -0.4534206E-02 0.1701899E-02
70 -0.553556 -0.566601 1.675209 0.8626174E-02 0.3380358E-01 0.8878778E-03 0.7396295E+00 -0.1415645E+01 0.6675685E-02 -0.4900475E-02 0.1775210E-02
73 -0.588952 1.668451 -0.516309 0.8457582E-02 0.3223374E-01 0.8404274E-03 0.7505497E+00 -0.1460022E+01 0.6380333E-02 -0.4702231E-02 0.1678103E-02
74 -1.707153 0.513105 -0.539386 0.9563884E-02 0.3654638E-01 0.1179711E-02 0.8125049E+00 -0.1579659E+01 0.7328318E-02 -0.5520041E-02 0.1808277E-02
78 -0.642812 -1.651510 0.522472 0.9112772E-02 0.3471673E-01 0.1008202E-02 0.7891481E+00 -0.1502715E+01 0.6927649E-02 -0.5176114E-02 0.1751534E-02
82 -1.751458 1.749219 -1.707040 0.1138723E-01 0.5537834E-01 0.2080083E-02 0.7171938E+00 -0.1278743E+01 0.1088460E-01 -0.7924612E-02 0.2959987E-02
87 -1.403142 2.160169 1.096079 0.2654562E-01 0.1056996E+00 0.1522947E-01 0.1540025E+01 -0.3943798E+01 0.2439911E-01 -0.2237331E-01 0.2025798E-02
88 -1.692693 -0.536643 0.520891 0.9996462E-02 0.3827775E-01 0.1249807E-02 0.8351104E+00 -0.1529350E+01 0.7711549E-02 -0.5853659E-02 0.1857890E-02
94 -0.580985 0.514135 -1.644865 0.9617433E-02 0.3726567E-01 0.1194351E-02 0.8042718E+00 -0.1540371E+01 0.7459767E-02 -0.5603117E-02 0.1856651E-02
95 -1.779684 -1.702814 1.789439 0.1258669E-01 0.6329837E-01 0.2667130E-02 0.7414348E+00 -0.1250715E+01 0.1250521E-01 -0.9185832E-02 0.3319380E-02
96 -0.348255 -1.126570 -2.743925 0.3580486E-02 0.1418407E-01 0.1530733E-03 0.4071137E+00 -0.1364750E+01 0.2604617E-02 -0.1663216E-02 0.9414003E-03
99 -1.079076 1.391951 2.184543 0.2682030E-01 0.1061384E+00 0.1446618E-01 0.1560199E+01 -0.2987637E+01 0.2458962E-01 -0.2264463E-01 0.1944992E-02
100 -0.185122 0.175657 2.914835 0.5613692E-02 0.2322358E-01 0.6091626E-03 0.5261363E+00 -0.2895437E+01 0.4379713E-02 -0.2953530E-02 0.1426183E-02
103 0.499387 -0.747533 -1.746468 0.5931109E-02 0.2317773E-01 0.4992542E-03 0.5777883E+00 -0.1665795E+01 0.4420947E-02 -0.3047463E-02 0.1373485E-02
112 0.020212 -2.941886 0.063410 0.4689218E-02 0.1864760E-01 0.3928724E-03 0.4854645E+00 -0.2855939E+01 0.3485132E-02 -0.2308363E-02 0.1176769E-02
113 0.397609 -1.748474 -0.687159 0.7443386E-02 0.2870131E-01 0.7885728E-03 0.6812854E+00 -0.1732812E+01 0.5598292E-02 -0.4021257E-02 0.1577035E-02
116 -0.224080 2.975485 0.225775 0.5517570E-02 0.2307629E-01 0.5333221E-03 0.5144704E+00 -0.1883049E+01 0.4340717E-02 -0.2912363E-02 0.1428354E-02
119 0.130185 -0.150344 2.932522 0.5613577E-02 0.2305569E-01 0.6069424E-03 0.5299495E+00 -0.2932076E+01 0.4351713E-02 -0.2939504E-02 0.1412209E-02
125 0.478617 1.674595 0.533397 0.7969928E-02 0.3116371E-01 0.7531456E-03 0.7031609E+00 -0.1415279E+01 0.6106997E-02 -0.4423067E-02 0.1683930E-02
126 0.494878 0.480428 1.648423 0.8450225E-02 0.3330509E-01 0.8710420E-03 0.7253534E+00 -0.1428452E+01 0.6557430E-02 -0.4788587E-02 0.1768842E-02
128 0.318237 -1.582883 -1.661226 0.6222961E-02 0.2501047E-01 0.6553006E-03 0.5800779E+00 -0.2025822E+01 0.4772913E-02 -0.3293208E-02 0.1479705E-02
129 1.651395 0.487421 0.541350 0.7838882E-02 0.3082590E-01 0.7247336E-03 0.6914927E+00 -0.1397215E+01 0.6025811E-02 -0.4345148E-02 0.1680663E-02
131 0.185073 2.944849 -0.182410 0.5674017E-02 0.2354025E-01 0.6314061E-03 0.5283882E+00 -0.2896517E+01 0.4441641E-02 -0.2998220E-02 0.1443421E-02
136 1.928034 -1.981259 1.984523 0.1244637E-01 0.5812247E-01 0.1758395E-02 0.7925137E+00 -0.1016677E+01 0.1160636E-01 -0.8682110E-02 0.2924253E-02
140 1.222881 2.136694 -1.218000 0.2824137E-01 0.1163580E+00 0.2014060E-01 0.1551053E+01 -0.1316181E+02 0.2691289E-01 -0.2473628E-01 0.2176605E-02
144 1.229495 -1.185141 2.164422 0.2695978E-01 0.1063550E+00 0.1585239E-01 0.1570540E+01 -0.4810347E+01 0.2468563E-01 -0.2278249E-01 0.1903133E-02
146 2.006895 1.948264 -2.006532 0.1190718E-01 0.5599343E-01 0.1696232E-02 0.7641125E+00 -0.1074499E+01 0.1111496E-01 -0.8231559E-02 0.2883399E-02
149 1.348743 -2.201507 1.047467 0.2853938E-01 0.1123966E+00 0.1689349E-01 0.1634059E+01 -0.3445411E+01 0.2638537E-01 -0.2467160E-01 0.1713773E-02
151 1.732907 1.765546 1.733588 0.1227138E-01 0.6162953E-01 0.2529225E-02 0.7299837E+00 -0.1250571E+01 0.1214611E-01 -0.8884840E-02 0.3261271E-02
153 1.909471 -1.782172 -1.724355 0.1525244E-01 0.7191264E-01 0.4161917E-02 0.8988910E+00 -0.1457729E+01 0.1467884E-01 -0.1137952E-01 0.3299319E-02
168 2.955250 -0.164443 0.200828 0.5506614E-02 0.2262082E-01 0.5829090E-03 0.5230934E+00 -0.2845721E+01 0.4263170E-02 -0.2871135E-02 0.1392035E-02
170 2.967704 0.175228 -0.147140 0.5485687E-02 0.2272923E-01 0.5717107E-03 0.5173051E+00 -0.2509701E+01 0.4278120E-02 -0.2873932E-02 0.1404188E-02
172 2.158708 1.034230 -1.390861 0.2523359E-01 0.9921028E-01 0.1272721E-01 0.1507839E+01 -0.3092173E+01 0.2276809E-01 -0.2073362E-01 0.2034476E-02
177 2.125903 -1.388053 1.075474 0.2736680E-01 0.1076487E+00 0.1578056E-01 0.1590905E+01 -0.3831982E+01 0.2507724E-01 -0.2324230E-01 0.1834938E-02
180 1.108976 1.301958 -2.178461 0.2650037E-01 0.1072794E+00 0.1657719E-01 0.1513039E+01 -0.6481078E+01 0.2464314E-01 -0.2246644E-01 0.2176705E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.987097 0.869718 2.070722 0.1280690E+00 0.5064614E+00 0.8510498E+00 0.4427314E+01 0.3459639E-01 0.1778379E+00 -0.2290605E+00 -0.5122255E-01
60 -3.316923 -3.103627 0.100939 0.2456003E+00 0.9125057E+00 0.3297025E+01 0.7273763E+01 0.1443570E-02 0.4286405E+00 -0.6291546E+00 -0.2005141E+00
62 -3.049137 -1.988114 -0.874615 0.1521231E+00 0.5954365E+00 0.1231972E+01 0.5016911E+01 0.6486185E-01 0.2237083E+00 -0.2985574E+00 -0.7484912E-01
64 -3.055847 1.975552 0.912712 0.1407651E+00 0.5411198E+00 0.1013249E+01 0.4850776E+01 0.5210791E-01 0.1995554E+00 -0.2638309E+00 -0.6427547E-01
65 -2.754104 0.491614 -1.851208 0.6785556E-01 0.2837409E+00 0.2200234E+00 0.2741576E+01 0.9969105E-02 0.7970253E-01 -0.8846984E-01 -0.8767313E-02
66 -3.281140 3.143627 -0.041805 0.2305899E+00 0.8353956E+00 0.2818545E+01 0.7152450E+01 0.1024651E-01 0.3881962E+00 -0.5675434E+00 -0.1793473E+00
67 -2.992070 -0.945183 -2.079364 0.1296983E+00 0.4966704E+00 0.8593502E+00 0.4610722E+01 0.3096613E-01 0.1781954E+00 -0.2322233E+00 -0.5402785E-01
68 -2.811194 -1.748566 0.574171 0.1405510E+00 0.5904336E+00 0.1103368E+01 0.4434371E+01 0.1203869E-01 0.2074973E+00 -0.2673863E+00 -0.5988894E-01
69 -2.755850 -0.524836 1.840888 0.1364922E+00 0.5680333E+00 0.1029767E+01 0.4389538E+01 0.7321756E-02 0.1985640E+00 -0.2551198E+00 -0.5655572E-01
71 -2.915806 0.103025 0.094949 0.6079437E-02 0.2457243E-01 0.8576538E-03 0.5678983E+00 0.1719157E+01 0.4676849E-02 -0.3210590E-02 0.1466259E-02
72 0.235227 -1.196108 -1.920426 0.6636248E-02 0.2663174E-01 0.1092076E-02 0.6063890E+00 0.4677577E+00 0.5111507E-02 -0.3565078E-02 0.1546429E-02
76 -2.055048 -3.099536 -0.711382 0.1499142E+00 0.5585965E+00 0.1159112E+01 0.5218987E+01 0.1184185E+00 0.2145706E+00 -0.2894920E+00 -0.7492146E-01
77 -1.875682 -2.733064 0.596857 0.1250553E+00 0.5211402E+00 0.8537768E+00 0.4135191E+01 0.2416576E-01 0.1766490E+00 -0.2230129E+00 -0.4636391E-01
79 0.000067 -3.301707 -1.225582 0.2882173E-01 0.9162214E-01 0.3433931E-01 0.2037728E+01 0.5731466E-02 0.2304956E-01 -0.2319359E-01 -0.1440282E-03
81 -1.811730 -1.716182 -0.552636 0.5317369E-01 0.2121958E+00 0.1162881E+00 0.2441768E+01 0.2044813E-01 0.5695484E-01 -0.6086073E-01 -0.3905887E-02
83 -1.800064 1.686080 0.546959 0.4368951E-01 0.1811126E+00 0.7801010E-01 0.2062021E+01 0.1006940E-01 0.4574618E-01 -0.4621421E-01 -0.4680349E-03
84 -1.863576 2.765754 -0.526556 0.1039483E+00 0.4249216E+00 0.5521727E+00 0.3726777E+01 0.7032826E-02 0.1368031E+00 -0.1673758E+00 -0.3057270E-01
85 -2.038623 2.953080 0.860269 0.1046067E+00 0.4092264E+00 0.5334422E+00 0.3910650E+01 0.1785511E-01 0.1348853E+00 -0.1674640E+00 -0.3257868E-01
86 -0.849380 3.009647 1.987980 0.1509925E+00 0.5875783E+00 0.1188090E+01 0.5021187E+01 0.6398630E-01 0.2208606E+00 -0.2948266E+00 -0.7396600E-01
89 -1.784792 -0.561193 2.831851 0.1591196E+00 0.6720541E+00 0.1452749E+01 0.4790878E+01 0.2305567E-01 0.2461644E+00 -0.3243153E+00 -0.7815089E-01
90 -1.782949 0.472945 -2.830584 0.1339521E+00 0.5558214E+00 0.9941336E+00 0.4347709E+01 0.1506686E-01 0.1933265E+00 -0.2476976E+00 -0.5437111E-01
92 -1.722003 0.522988 1.763009 0.5066357E-01 0.2038437E+00 0.1043486E+00 0.2344996E+01 0.1459197E-01 0.5389115E-01 -0.5682137E-01 -0.2930218E-02
93 -1.964921 0.872305 3.044495 0.1493854E+00 0.5850180E+00 0.1182343E+01 0.4954017E+01 0.5005088E-01 0.2182609E+00 -0.2902672E+00 -0.7200637E-01
97 -1.753092 -0.619159 -1.825971 0.5463824E-01 0.2213294E+00 0.1283139E+00 0.2449450E+01 0.1653857E-01 0.5947720E-01 -0.6362205E-01 -0.4144851E-02
101 -0.844483 -3.478093 -1.274555 0.3180141E+00 -0.1653833E+01 0.5674864E+01 -0.6173511E+01 0.2330581E-02 0.1497760E+00 -0.7130102E+00 -0.5632342E+00
104 -2.828358 1.784451 -0.520675 0.1853707E+00 0.7524247E+00 0.1918148E+01 0.5519318E+01 0.2845223E-01 0.2984404E+00 -0.4087747E+00 -0.1103342E+00
106 1.733687 0.523726 -1.767601 0.3733194E-01 0.1547621E+00 0.5351943E-01 0.1856733E+01 0.3402625E-01 0.3776669E-01 -0.3684284E-01 0.9238493E-03
107 -0.588768 1.791380 -2.717941 0.1363485E+00 0.5845463E+00 0.1037839E+01 0.4258058E+01 0.1866666E-01 0.2011341E+00 -0.2561315E+00 -0.5499748E-01
108 -0.846893 2.023634 2.995630 0.1214327E+00 0.4727782E+00 0.7381644E+00 0.4340255E+01 0.3939657E-01 0.1642954E+00 -0.2103963E+00 -0.4610089E-01
109 -0.238781 -1.306561 -3.386607 0.4515350E-02 0.1729133E-01 0.5387488E-03 0.4915907E+00 0.1970622E+00 0.3236066E-02 -0.2149299E-02 0.1086767E-02
110 -0.563793 -1.821472 2.792702 0.1214275E+00 0.5057120E+00 0.7992039E+00 0.4057311E+01 0.1488623E-01 0.1697783E+00 -0.2131286E+00 -0.4335028E-01
111 0.501842 -1.769171 1.699103 0.4869558E-01 0.1966837E+00 0.9525453E-01 0.2275066E+01 0.1785014E-01 0.5142513E-01 -0.5367934E-01 -0.2254208E-02
114 -0.596489 2.796145 -1.751753 0.1573651E+00 0.6481435E+00 0.1361458E+01 0.4876662E+01 0.2982057E-01 0.2397229E+00 -0.3174100E+00 -0.7768708E-01
115 0.049376 2.959034 -0.046232 0.5702329E-02 0.2288047E-01 0.7497480E-03 0.5481534E+00 0.2160676E+01 0.4335995E-02 -0.2951873E-02 0.1384122E-02
117 -0.551050 1.740683 1.724177 0.4182937E-01 0.1747469E+00 0.7093737E-01 0.1987647E+01 0.2746844E-01 0.4359678E-01 -0.4350684E-01 0.8994401E-04
118 0.482099 1.711204 -1.688594 0.4744363E-01 0.1947347E+00 0.9380264E-01 0.2200222E+01 0.1627831E-01 0.5030825E-01 -0.5193284E-01 -0.1624587E-02
120 -0.568323 -0.510005 -0.522675 0.1874456E+00 0.5039293E+00 0.1344898E+01 0.8395288E+01 0.2503651E-01 0.2602645E+00 -0.3945467E+00 -0.1342822E+00
121 -0.027318 0.011569 2.923647 0.5646795E-02 0.2267969E-01 0.7110421E-03 0.5440590E+00 0.3266099E+01 0.4294077E-02 -0.2918232E-02 0.1375846E-02
122 -0.532701 0.432987 0.450984 0.1807102E+00 0.4816125E+00 0.1242816E+01 0.8264563E+01 0.2088381E-02 0.2461153E+00 -0.3718274E+00 -0.1257121E+00
123 -0.070671 -3.238714 3.187672 0.2448469E+00 0.8996064E+00 0.3245101E+01 0.7340375E+01 0.2018300E-02 0.4250781E+00 -0.6252545E+00 -0.2001765E+00
124 -0.602644 -2.774377 1.827713 0.1539920E+00 0.6502106E+00 0.1353912E+01 0.4688739E+01 0.2370382E-01 0.2353963E+00 -0.3082399E+00 -0.7284362E-01
127 0.103150 -2.001476 -1.059805 0.8287568E-02 0.3209280E-01 0.1697970E-02 0.7287594E+00 0.4711867E+00 0.6323296E-02 -0.4623393E-02 0.1699903E-02
130 -0.101170 3.171618 -3.135355 0.2333135E+00 0.8478722E+00 0.2903669E+01 0.7186476E+01 0.1398069E-02 0.3951959E+00 -0.5784238E+00 -0.1832279E+00
132 0.076819 3.228636 3.169627 0.2335414E+00 0.8400155E+00 0.2886415E+01 0.7265503E+01 0.4924358E-02 0.3942999E+00 -0.5785959E+00 -0.1842960E+00
133 0.395253 -0.516151 0.427979 0.1799257E+00 0.4771906E+00 0.1230168E+01 0.8280880E+01 0.2773616E-02 0.2441800E+00 -0.3690624E+00 -0.1248824E+00
134 0.409282 0.430388 -0.493073 0.1835222E+00 0.4921578E+00 0.1296783E+01 0.8298316E+01 0.3395940E-02 0.2521963E+00 -0.3813532E+00 -0.1291569E+00
137 0.850789 -3.018189 1.994130 0.1617346E+00 0.6352516E+00 0.1405018E+01 0.5208015E+01 0.6473995E-01 0.2437253E+00 -0.3286376E+00 -0.8491236E-01
138 0.539682 1.829569 2.739454 0.1300494E+00 0.5451637E+00 0.9166317E+00 0.4219559E+01 0.1268397E-01 0.1867085E+00 -0.2371262E+00 -0.5041762E-01
139 0.823246 1.966049 -2.946631 0.9726249E-01 0.3749334E+00 0.4473835E+00 0.3780663E+01 0.2704991E-01 0.1215513E+00 -0.1493692E+00 -0.2781792E-01
141 0.561743 2.805738 1.782143 0.1301404E+00 0.5424473E+00 0.9170119E+00 0.4245631E+01 0.1355000E-01 0.1863675E+00 -0.2371232E+00 -0.5075569E-01
142 1.817794 2.767188 0.554439 0.1420448E+00 0.5968430E+00 0.1132441E+01 0.4464731E+01 0.1060433E-01 0.2105048E+00 -0.2717989E+00 -0.6129405E-01
143 0.814194 -1.999400 3.001710 0.1379170E+00 0.5435313E+00 0.9989503E+00 0.4667505E+01 0.3258321E-01 0.1962942E+00 -0.2567055E+00 -0.6041135E-01
145 0.836173 2.957179 -1.961693 0.1314169E+00 0.5146733E+00 0.8827026E+00 0.4548138E+01 0.5648157E-01 0.1833124E+00 -0.2379565E+00 -0.5464411E-01
147 1.798374 -2.829859 -0.618158 0.2029583E+00 0.7859269E+00 0.2259836E+01 0.6145762E+01 0.6904494E-02 0.3322428E+00 -0.4680039E+00 -0.1357611E+00
148 1.196805 -2.325641 -1.968146 0.5340455E-01 0.1312548E+00 0.1180854E+00 0.3976141E+01 0.1149150E-01 0.4362111E-01 -0.5442852E-01 -0.1080741E-01
150 1.719903 1.689163 -0.522117 0.4440039E-01 0.1769455E+00 0.7531540E-01 0.2168128E+01 0.1272880E-01 0.4547595E-01 -0.4671551E-01 -0.1239563E-02
154 1.677648 -1.755682 0.460542 0.4587660E-01 0.1821632E+00 0.8163699E-01 0.2224016E+01 0.1155076E-01 0.4724111E-01 -0.4894142E-01 -0.1700309E-02
156 3.016827 1.953611 -0.832041 0.1508477E+00 0.5972353E+00 0.1221713E+01 0.4932103E+01 0.4397759E-01 0.2222736E+00 -0.2952384E+00 -0.7296481E-01
157 1.772487 0.541673 2.762021 0.1355366E+00 0.5688483E+00 0.1017808E+01 0.4332222E+01 0.1229791E-01 0.1974904E+00 -0.2527688E+00 -0.5527836E-01
158 3.018554 0.837957 -2.005791 0.1213584E+00 0.4826697E+00 0.7533345E+00 0.4246973E+01 0.2746830E-01 0.1658568E+00 -0.2110462E+00 -0.4518940E-01
159 2.018746 0.830762 -3.025413 0.1576800E+00 0.6136322E+00 0.1308713E+01 0.5168121E+01 0.7266101E-01 0.2344106E+00 -0.3154131E+00 -0.8100254E-01
160 1.965245 -2.997373 0.817050 0.1126801E+00 0.4384471E+00 0.6350773E+00 0.4131503E+01 0.1474578E-01 0.1485514E+00 -0.1874911E+00 -0.3893964E-01
161 2.013698 2.944262 -0.854363 0.1367205E+00 0.5354640E+00 0.9760883E+00 0.4669521E+01 0.3296308E-01 0.1934257E+00 -0.2529853E+00 -0.5955967E-01
163 2.821668 -0.544165 -1.829947 0.1088144E+00 0.4396399E+00 0.5993806E+00 0.3887409E+01 0.1594545E-01 0.1444842E+00 -0.1790583E+00 -0.3457419E-01
164 1.933670 -0.867845 3.020140 0.1442052E+00 0.5673980E+00 0.1100962E+01 0.4816078E+01 0.3778648E-01 0.2084260E+00 -0.2750025E+00 -0.6657653E-01
165 1.939066 -0.626005 -2.829485 0.1484155E+00 0.5591712E+00 0.1129126E+01 0.5127046E+01 0.1154970E+00 0.2126492E+00 -0.2855056E+00 -0.7285642E-01
166 2.961574 -0.008240 0.043106 0.5541517E-02 0.2217216E-01 0.6927224E-03 0.5393280E+00 0.2709828E+01 0.4193612E-02 -0.2844185E-02 0.1349427E-02
167 2.952154 -0.874229 2.021830 0.1690661E+00 0.6632134E+00 0.1546244E+01 0.5370985E+01 0.5285236E-01 0.2589568E+00 -0.3521102E+00 -0.9315342E-01
169 3.155678 0.029985 3.233486 0.2446954E+00 0.8891857E+00 0.3214906E+01 0.7418741E+01 0.5936510E-02 0.4230576E+00 -0.6238187E+00 -0.2007611E+00
171 2.761028 0.539941 1.829072 0.1320723E+00 0.5542440E+00 0.9698675E+00 0.4258584E+01 0.1246680E-01 0.1907196E+00 -0.2428782E+00 -0.5215860E-01
173 2.937045 -1.994805 0.824839 0.1012826E+00 0.4023605E+00 0.5064454E+00 0.3768966E+01 0.1176934E-02 0.1302469E+00 -0.1599036E+00 -0.2965676E-01
174 2.791604 -1.800671 -0.602385 0.1575529E+00 0.6445599E+00 0.1380862E+01 0.4913531E+01 0.1850981E-01 0.2393877E+00 -0.3176354E+00 -0.7824772E-01
175 3.221325 3.160234 0.072586 0.2451869E+00 0.8947412E+00 0.3241265E+01 0.7397377E+01 0.1755166E-02 0.4249043E+00 -0.6261233E+00 -0.2012190E+00
176 3.263794 -0.007838 -3.239327 0.2327916E+00 0.8303338E+00 0.2847011E+01 0.7310930E+01 0.1527135E-02 0.3913270E+00 -0.5750705E+00 -0.1837435E+00
178 -3.159176 -0.062302 3.264740 0.2443975E+00 0.9013922E+00 0.3244050E+01 0.7303439E+01 0.1226586E-02 0.4245346E+00 -0.6237212E+00 -0.1991866E+00
179 -3.236631 0.073614 -3.199323 0.2359018E+00 0.8747533E+00 0.3020104E+01 0.7094899E+01 0.2175658E-01 0.4043875E+00 -0.5900866E+00 -0.1856991E+00
181 -2.133728 -0.898429 -3.303948 0.2367687E+00 0.8998660E+00 0.3097137E+01 0.6939197E+01 0.1624913E-01 0.4101588E+00 -0.5953511E+00 -0.1851923E+00
182 1.684283 -0.576087 1.718315 0.4223332E-01 0.1684239E+00 0.6643174E-01 0.2095567E+01 0.3547666E-01 0.4277662E-01 -0.4344728E-01 -0.6706549E-03
183 2.785609 1.779398 0.587296 0.1500493E+00 0.6344121E+00 0.1284003E+01 0.4602193E+01 0.1384887E-01 0.2273890E+00 -0.2961749E+00 -0.6878595E-01
184 3.183531 -3.208995 -0.115693 0.2390397E+00 0.8763847E+00 0.3077577E+01 0.7239388E+01 0.8811498E-02 0.4104178E+00 -0.6017395E+00 -0.1913216E+00
185 1.209973 -1.822151 -2.529664 0.2989696E+00 -0.1457411E+01 0.4900803E+01 -0.6320373E+01 0.4749790E-02 0.1409057E+00 -0.6461644E+00 -0.5052586E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.124865 -1.106125 1.164847 0.5512749E-02 0.2153444E-01 0.1678294E-03 0.5505032E+00 -0.1878900E+00 0.4083023E-02 -0.2782435E-02 0.1300588E-02
75 -1.156675 1.148245 -1.094919 0.5371322E-02 0.2066991E-01 0.1548941E-03 0.5492160E+00 -0.2941262E+00 0.3917995E-02 -0.2668513E-02 0.1249482E-02
80 -0.103416 -2.398516 -0.104691 0.4108773E-02 0.1655274E-01 0.1274532E-03 0.4387969E+00 -0.2871201E+00 0.3061427E-02 -0.1984669E-02 0.1076758E-02
91 -2.347381 -0.006016 -0.022905 0.5217824E-02 0.2146809E-01 0.2273661E-03 0.5038509E+00 -0.4808428E+00 0.4028712E-02 -0.2690401E-02 0.1338311E-02
98 -0.001215 -0.036261 2.294571 0.4727494E-02 0.1932915E-01 0.1680128E-03 0.4747359E+00 -0.2800115E+00 0.3603868E-02 -0.2375449E-02 0.1228419E-02
102 1.006495 -1.122913 -1.219767 0.4536997E-02 0.1764513E-01 0.1423304E-03 0.4855892E+00 -0.4781593E+00 0.3297868E-02 -0.2184452E-02 0.1113416E-02
105 -0.043167 2.289714 0.040613 0.4561324E-02 0.1862866E-01 0.1528507E-03 0.4640696E+00 -0.4073419E+00 0.3464985E-02 -0.2272805E-02 0.1192180E-02
135 1.073578 1.089685 1.068885 0.4744155E-02 0.1862426E-01 0.1272762E-03 0.4956009E+00 -0.2277994E+00 0.3488636E-02 -0.2321206E-02 0.1167430E-02
152 1.948845 1.891727 -1.950561 0.1189486E-01 0.5554617E-01 0.1433433E-02 0.7689378E+00 -0.9054855E+00 0.1103734E-01 -0.8188143E-02 0.2849200E-02
155 1.917805 -1.971077 1.973115 0.1244628E-01 0.5805795E-01 0.1705943E-02 0.7933856E+00 -0.9825475E+00 0.1159559E-01 -0.8676691E-02 0.2918898E-02
162 2.280800 -0.008723 0.020624 0.4455135E-02 0.1816391E-01 0.1427330E-03 0.4576204E+00 -0.2986111E+00 0.3373658E-02 -0.2206340E-02 0.1167318E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 111 1 13 2.380541 2.382251 30
2 110 1 24 1.996848 1.997205 28
3 124 1 26 1.901161 1.901664 27
4 143 1 33 1.956626 1.957259 26
5 137 1 39 1.894314 1.894896 27
6 123 1 41 1.735840 1.735845 22
7 133 2 13 1.713234 1.713252 22
8 120 2 14 1.694736 1.694783 23
9 134 2 15 1.704583 1.704599 23
10 122 2 16 1.711120 1.711135 23
11 118 3 15 2.373973 2.375613 30
12 107 3 23 1.923226 1.923716 28
13 114 3 25 1.871130 1.871742 28
14 139 3 34 2.077935 2.078670 25
15 145 3 40 1.953302 1.954135 25
16 130 3 43 1.727376 1.727397 24
17 117 4 16 2.420882 2.422625 31
18 138 4 22 1.946294 1.946880 27
19 141 4 27 1.944898 1.945421 23
20 108 4 35 1.985449 1.986218 28
21 86 4 38 1.898942 1.899657 28
22 132 4 44 1.727087 1.727102 25
23 154 5 13 2.406558 2.408150 27
24 174 5 18 1.896127 1.896588 27
25 147 5 28 1.807414 1.807540 24
26 173 5 29 2.081979 2.082534 30
27 160 5 39 2.038368 2.038925 25
28 184 5 45 1.745221 1.745241 24
29 150 6 15 2.417586 2.419442 27
30 183 6 20 1.911522 1.911951 28
31 142 6 27 1.934555 1.935029 26
32 156 6 31 1.921376 1.922022 25
33 161 6 40 1.962067 1.962682 25
34 175 6 46 1.735452 1.735459 26
35 83 7 16 2.406768 2.408212 31
36 104 7 19 1.808633 1.809033 24
37 84 7 25 2.036987 2.037428 26
38 64 7 32 1.926198 1.926867 26
39 85 7 38 2.048396 2.049157 30
40 66 7 47 1.732039 1.732068 24
41 81 8 14 2.344445 2.346557 30
42 68 8 17 1.937767 1.938291 27
43 77 8 26 1.984827 1.985221 27
44 62 8 30 1.918155 1.918862 27
45 76 8 37 1.932458 1.933783 27
46 60 8 48 1.734370 1.734383 22
47 97 9 14 2.324826 2.327109 30
48 65 9 19 2.230736 2.231061 28
49 90 9 23 1.954847 1.955297 27
50 67 9 30 1.982072 1.982718 26
51 181 9 36 1.748132 1.748142 24
52 179 9 49 1.750204 1.750224 24
53 92 10 16 2.364535 2.366189 31
54 69 10 17 1.951450 1.951862 27
55 89 10 24 1.888995 1.889454 27
56 58 10 32 1.987022 1.987655 27
57 93 10 35 1.926389 1.926997 29
58 178 10 50 1.736513 1.736521 24
59 182 11 13 2.440096 2.441784 30
60 171 11 20 1.961930 1.962318 26
61 157 11 22 1.953319 1.953786 24
62 167 11 29 1.877826 1.878339 26
63 164 11 33 1.938612 1.939217 28
64 169 11 51 1.736299 1.736307 23
65 106 12 15 2.469992 2.471491 31
66 163 12 18 2.020839 2.021484 25
67 165 12 21 1.908910 1.910469 27
68 158 12 31 1.983573 1.984431 25
69 159 12 34 1.880330 1.880996 24
70 176 12 42 1.728492 1.728508 23
71 72 14 21 3.184549 3.221088 35
72 127 14 28 3.069575 3.073978 35
73 71 17 19 3.194573 3.206998 35
74 166 18 20 3.249341 3.254384 35
75 109 21 36 3.267058 3.272504 35
76 185 21 52 1.015661 1.015754 20
77 121 22 24 3.244078 3.250113 35
78 115 25 27 3.225054 3.233903 35
79 148 28 52 1.634967 1.638136 24
80 79 28 53 1.867891 1.868685 27
81 101 37 53 0.997813 0.997939 23

Timing

Factor
Cpu 256050.60
System 474.46
Elapsed 257877.48


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