GENERAL INFO
| Title: | /AsTaW As01Ta04W05O34-1H-iso-304 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114909 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO34Ta4W5 |
| 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 |
MOLECULAR INFO
| Charge: | -12 |
| 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 | 1.94 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.04 |
| Elapsed | 1.98 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.06 |
| Elapsed | 2.49 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.05 |
| Elapsed | 1.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 2.37 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -292.6842 | eV |
| Kinetic Energy | 355.3890 | eV |
| Coulomb (Steric+OrbInt) Energy | 93.9359 | eV |
| XC Energy | -388.0033 | eV |
| Solvation | -177.8125 | eV |
| Total Bonding Energy | -409.1750 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052152 |
| Orthogonalized Fragments: | 0.00035024496273 |
| SCF: | 0.00025929193567 |
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 |
|---|---|---|---|
| -30.75532873 | -16.10466963 | -3.26921199 | 34.87030794 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 85.53474515 | 97.33063634 | 26.06138610 | -6.93339468 | -9.32529263 | -78.60135048 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.148588 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.016 | 41.065 | 215.333 | 305.415 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 105.914 | 107.691 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 190.061 | 196.022 | |
| G (kJ.mol-1 // kcal.mol-1) | -39407.3 // -9418.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.840308 | -2.675807 | 1.732533 |
| W | -1.823360 | 2.559905 | -1.893640 |
| W | 1.777050 | 2.528715 | 1.919461 |
| W | 3.700209 | -0.133053 | -0.027598 |
| W | -0.095982 | 0.020165 | -3.606085 |
| O | 2.890346 | -3.682863 | -2.908949 |
| O | 2.842350 | 3.821571 | -2.524207 |
| O | -2.727698 | 4.005745 | 2.577385 |
| O | 1.265986 | -1.159308 | -0.017901 |
| O | -1.577674 | -1.184746 | 0.031589 |
| O | -0.122699 | 0.858271 | -1.387486 |
| O | -0.117978 | 0.857217 | 1.390421 |
| O | -1.562155 | -1.253008 | 3.491853 |
| O | 1.211315 | -1.210621 | -2.965866 |
| O | -3.208965 | 1.385835 | 1.321063 |
| O | 3.012318 | 1.165856 | -1.255731 |
| O | -1.482920 | -1.063010 | -3.294122 |
| O | 3.005190 | 1.194379 | 1.341104 |
| O | -3.099363 | 1.349460 | -1.442794 |
| O | 1.220571 | -1.266079 | 2.849339 |
| O | -1.645260 | 3.087416 | -0.056734 |
| O | 0.310594 | -3.589352 | 1.750132 |
| O | 1.606462 | 3.009732 | 0.061330 |
| O | 0.274182 | -3.677905 | -1.828633 |
| O | 3.654181 | -1.412214 | -1.352261 |
| O | 0.075478 | -0.134804 | -5.386663 |
| O | 1.364988 | 1.479797 | -3.499426 |
| O | -1.451674 | 1.582227 | 3.561184 |
| O | 3.552941 | -1.391839 | 1.359119 |
| O | -1.333294 | 1.610729 | -3.541761 |
| O | 1.386264 | 1.563994 | 3.461715 |
| O | 0.185943 | -0.125940 | 5.416051 |
| O | 0.075714 | 3.486494 | 2.145667 |
| O | 2.421251 | -3.461158 | 0.041568 |
| O | -0.028651 | 3.479114 | -2.142651 |
| O | 2.838299 | -3.629877 | 2.879138 |
| O | 5.434466 | 0.292294 | 0.035650 |
| O | -2.801731 | 3.886652 | -2.591786 |
| O | 2.898027 | 3.782360 | 2.521623 |
| Ta | 1.823940 | -2.719535 | -1.751922 |
| Ta | 1.686227 | 2.548168 | -1.894087 |
| Ta | -1.721530 | 2.628079 | 1.925823 |
| Ta | -0.210017 | -0.033807 | 3.614115 |
| As | -0.235935 | -0.223268 | 0.005099 |
| H | -3.132414 | 1.236522 | 0.335444 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,-1 | 63 |
| 3,+1 | 27 |
| 3,+3 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.840308 | -2.675807 | 1.732533 | 0.4361415E+07 |
| 2 | -1.823360 | 2.559905 | -1.893640 | 0.4361415E+07 |
| 3 | 1.777050 | 2.528715 | 1.919461 | 0.4361415E+07 |
| 4 | 3.700209 | -0.133053 | -0.027598 | 0.4361416E+07 |
| 5 | -0.095982 | 0.020165 | -3.606085 | 0.4361415E+07 |
| 6 | 2.890346 | -3.682863 | -2.908949 | 0.3189787E+03 |
| 7 | 2.842350 | 3.821571 | -2.524207 | 0.3190018E+03 |
| 8 | -2.727698 | 4.005745 | 2.577385 | 0.3190158E+03 |
| 9 | 1.265986 | -1.159308 | -0.017901 | 0.3190249E+03 |
| 10 | -1.577674 | -1.184746 | 0.031589 | 0.3191666E+03 |
| 11 | -0.122699 | 0.858271 | -1.387486 | 0.3190162E+03 |
| 12 | -0.117978 | 0.857217 | 1.390421 | 0.3190033E+03 |
| 13 | -1.562155 | -1.253008 | 3.491853 | 0.3190305E+03 |
| 14 | 1.211315 | -1.210621 | -2.965866 | 0.3188025E+03 |
| 15 | -3.208965 | 1.385835 | 1.321063 | 0.3186328E+03 |
| 16 | 3.012318 | 1.165856 | -1.255731 | 0.3188410E+03 |
| 17 | -1.482920 | -1.063010 | -3.294122 | 0.3191596E+03 |
| 18 | 3.005190 | 1.194379 | 1.341104 | 0.3188657E+03 |
| 19 | -3.099363 | 1.349460 | -1.442794 | 0.3191073E+03 |
| 20 | 1.220571 | -1.266079 | 2.849339 | 0.3188087E+03 |
| 21 | -1.645260 | 3.087416 | -0.056734 | 0.3188331E+03 |
| 22 | 0.310594 | -3.589352 | 1.750132 | 0.3191509E+03 |
| 23 | 1.606462 | 3.009732 | 0.061330 | 0.3188514E+03 |
| 24 | 0.274182 | -3.677905 | -1.828633 | 0.3190327E+03 |
| 25 | 3.654181 | -1.412214 | -1.352261 | 0.3189995E+03 |
| 26 | 0.075478 | -0.134804 | -5.386663 | 0.3190829E+03 |
| 27 | 1.364988 | 1.479797 | -3.499426 | 0.3188744E+03 |
| 28 | -1.451674 | 1.582227 | 3.561184 | 0.3188213E+03 |
| 29 | 3.552941 | -1.391839 | 1.359119 | 0.3189507E+03 |
| 30 | -1.333294 | 1.610729 | -3.541761 | 0.3188682E+03 |
| 31 | 1.386264 | 1.563994 | 3.461715 | 0.3189842E+03 |
| 32 | 0.185943 | -0.125940 | 5.416051 | 0.3189721E+03 |
| 33 | 0.075714 | 3.486494 | 2.145667 | 0.3188596E+03 |
| 34 | 2.421251 | -3.461158 | 0.041568 | 0.3188420E+03 |
| 35 | -0.028651 | 3.479114 | -2.142651 | 0.3188691E+03 |
| 36 | 2.838299 | -3.629877 | 2.879138 | 0.3190820E+03 |
| 37 | 5.434466 | 0.292294 | 0.035650 | 0.3190978E+03 |
| 38 | -2.801731 | 3.886652 | -2.591786 | 0.3190918E+03 |
| 39 | 2.898027 | 3.782360 | 2.521623 | 0.3190980E+03 |
| 40 | 1.823940 | -2.719535 | -1.751922 | 0.3882647E+07 |
| 41 | 1.686227 | 2.548168 | -1.894087 | 0.3882647E+07 |
| 42 | -1.721530 | 2.628079 | 1.925823 | 0.3882647E+07 |
| 43 | -0.210017 | -0.033807 | 3.614115 | 0.3882647E+07 |
| 44 | -0.235935 | -0.223268 | 0.005099 | 0.4276106E+05 |
| 45 | -3.132414 | 1.236522 | 0.335444 | 0.4428319E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -2.303447 | 0.219287 | 0.560654 | 0.6245574E-02 | 0.2185366E-01 | 0.7496377E-03 | 0.6678971E+00 | 0.1426134E+00 | 0.4250444E-02 | -0.3037472E-02 | 0.1212972E-02 |
| 48 | -2.191068 | 0.239906 | -0.662125 | 0.5907518E-02 | 0.2043269E-01 | 0.6185635E-03 | 0.6510725E+00 | 0.1133152E+01 | 0.3959747E-02 | -0.2811321E-02 | 0.1148426E-02 |
| 50 | -2.349395 | 3.273821 | -2.270027 | 0.2123168E+00 | 0.7829578E+00 | 0.2404034E+01 | 0.6650413E+01 | 0.1228158E-01 | 0.3474510E+00 | -0.4991626E+00 | -0.1517116E+00 |
| 53 | -2.260368 | 3.366177 | 2.275724 | 0.1931797E+00 | 0.7353259E+00 | 0.2018811E+01 | 0.6049728E+01 | 0.4698753E-02 | 0.3079094E+00 | -0.4319873E+00 | -0.1240779E+00 |
| 54 | -2.504254 | 1.907074 | -1.648132 | 0.1988577E+00 | 0.7836447E+00 | 0.2188787E+01 | 0.5957506E+01 | 0.1695224E-01 | 0.3251311E+00 | -0.4543511E+00 | -0.1292200E+00 |
| 55 | -2.498252 | 1.973360 | 1.590669 | 0.1162277E+00 | 0.4567513E+00 | 0.7088027E+00 | 0.4176217E+01 | 0.1012388E+00 | 0.1556041E+00 | -0.1970203E+00 | -0.4141625E-01 |
| 59 | -0.960697 | 1.678055 | -1.612801 | 0.4130659E-01 | 0.1537331E+00 | 0.5870339E-01 | 0.2212474E+01 | 0.1498717E-01 | 0.3979428E-01 | -0.4115529E-01 | -0.1361012E-02 |
| 61 | -0.912282 | 1.704225 | 1.620702 | 0.4111675E-01 | 0.1661243E+00 | 0.6871007E-01 | 0.2031786E+01 | 0.3135007E-01 | 0.4175109E-01 | -0.4197111E-01 | -0.2200182E-03 |
| 62 | -1.550770 | 2.046988 | -2.757821 | 0.1361887E+00 | 0.5284143E+00 | 0.9559410E+00 | 0.4701180E+01 | 0.4611402E-01 | 0.1915762E+00 | -0.2510488E+00 | -0.5947260E-01 |
| 63 | -1.572029 | 2.064473 | 2.787310 | 0.1359087E+00 | 0.5500794E+00 | 0.1009410E+01 | 0.4500560E+01 | 0.3485486E-01 | 0.1948326E+00 | -0.2521454E+00 | -0.5731276E-01 |
| 66 | -0.844227 | -0.559758 | -3.435072 | 0.2132320E+00 | 0.8468121E+00 | 0.2565795E+01 | 0.6193174E+01 | 0.4606183E-02 | 0.3596543E+00 | -0.5076055E+00 | -0.1479513E+00 |
| 67 | -0.889159 | -0.690868 | 0.017533 | 0.2052596E+00 | 0.5962318E+00 | 0.1707102E+01 | 0.8254749E+01 | 0.3514516E-02 | 0.3044446E+00 | -0.4598313E+00 | -0.1553867E+00 |
| 68 | 0.670563 | 0.793056 | -3.534468 | 0.1057314E+00 | 0.4237525E+00 | 0.5560338E+00 | 0.3844511E+01 | 0.1718648E-01 | 0.1385055E+00 | -0.1710728E+00 | -0.3256734E-01 |
| 69 | -0.936064 | -0.686695 | 3.549084 | 0.1932960E+00 | 0.7592413E+00 | 0.2075885E+01 | 0.5865047E+01 | 0.6471347E-02 | 0.3120813E+00 | -0.4343523E+00 | -0.1222710E+00 |
| 78 | -0.743706 | 0.862971 | -3.554924 | 0.1198251E+00 | 0.4587697E+00 | 0.7140481E+00 | 0.4374528E+01 | 0.3239468E-01 | 0.1600825E+00 | -0.2054725E+00 | -0.4539006E-01 |
| 83 | -0.003484 | -0.061348 | -4.563898 | 0.2094575E+00 | 0.7797700E+00 | 0.2352486E+01 | 0.6528397E+01 | 0.1843355E-01 | 0.3420720E+00 | -0.4892015E+00 | -0.1471295E+00 |
| 84 | -0.181282 | 0.295725 | -0.665058 | 0.1600427E+00 | 0.3702466E+00 | 0.8322074E+00 | 0.8780416E+01 | 0.5461264E-02 | 0.1971627E+00 | -0.3017638E+00 | -0.1046011E+00 |
| 85 | -0.178309 | 0.296548 | 0.670963 | 0.1620692E+00 | 0.3806059E+00 | 0.8646388E+00 | 0.8722447E+01 | 0.7531781E-02 | 0.2017599E+00 | -0.3083684E+00 | -0.1066085E+00 |
| 86 | -0.170589 | 0.392518 | 2.452907 | 0.4632654E-01 | 0.1875201E+00 | 0.9151627E-01 | 0.2195913E+01 | 0.1665882E-01 | 0.4841075E-01 | -0.4994149E-01 | -0.1530738E-02 |
| 87 | 0.812402 | 1.664147 | 1.639355 | 0.3106304E-01 | 0.1129890E+00 | 0.2809928E-01 | 0.1872047E+01 | 0.1018836E+00 | 0.2764487E-01 | -0.2704248E-01 | 0.6023866E-03 |
| 88 | 0.002806 | -0.081197 | 4.578619 | 0.1832613E+00 | 0.6949124E+00 | 0.1799875E+01 | 0.5863195E+01 | 0.2242949E-01 | 0.2855857E+00 | -0.3974433E+00 | -0.1118576E+00 |
| 89 | -0.110522 | 0.426980 | -2.451206 | 0.5068690E-01 | 0.1909734E+00 | 0.9791684E-01 | 0.2504954E+01 | 0.1918603E-01 | 0.5176139E-01 | -0.5577942E-01 | -0.4018031E-02 |
| 91 | 0.624601 | 0.802008 | 3.523591 | 0.6375189E-01 | 0.2672740E+00 | 0.1977340E+00 | 0.2623081E+01 | 0.1020777E-01 | 0.7375738E-01 | -0.8069626E-01 | -0.6938884E-02 |
| 94 | 0.486081 | -0.672881 | -0.005518 | 0.1591307E+00 | 0.3652896E+00 | 0.8148574E+00 | 0.8815209E+01 | 0.4815116E-02 | 0.1950526E+00 | -0.2987829E+00 | -0.1037302E+00 |
| 95 | 0.539762 | -0.686350 | 3.202214 | 0.1073971E+00 | 0.4646487E+00 | 0.6548998E+00 | 0.3598676E+01 | 0.3738901E-02 | 0.1471131E+00 | -0.1780641E+00 | -0.3095095E-01 |
| 97 | 0.594997 | -0.635254 | -3.253602 | 0.1537505E+00 | 0.6248826E+00 | 0.1304322E+01 | 0.4866037E+01 | 0.9493101E-02 | 0.2308430E+00 | -0.3054654E+00 | -0.7462236E-01 |
| 98 | 2.143022 | -3.078060 | 0.826216 | 0.1405420E+00 | 0.5403284E+00 | 0.1014845E+01 | 0.4845060E+01 | 0.3040371E-01 | 0.1991349E+00 | -0.2631877E+00 | -0.6405278E-01 |
| 100 | 0.771202 | 3.032969 | -2.020879 | 0.1334028E+00 | 0.5427938E+00 | 0.9778547E+00 | 0.4421673E+01 | 0.2848707E-01 | 0.1904680E+00 | -0.2452375E+00 | -0.5476955E-01 |
| 101 | 2.304830 | 3.230201 | -2.232275 | 0.1903394E+00 | 0.7208317E+00 | 0.1946924E+01 | 0.6020888E+01 | 0.1591764E-02 | 0.3009739E+00 | -0.4217399E+00 | -0.1207660E+00 |
| 102 | -0.019155 | 3.026333 | -0.019884 | 0.5753952E-02 | 0.2239420E-01 | 0.7119856E-03 | 0.5685317E+00 | 0.3030780E+01 | 0.4262858E-02 | -0.2927167E-02 | 0.1335691E-02 |
| 103 | 0.867349 | 3.024057 | 2.031481 | 0.1357896E+00 | 0.5282258E+00 | 0.9514901E+00 | 0.4679915E+01 | 0.7611563E-02 | 0.1910398E+00 | -0.2500231E+00 | -0.5898334E-01 |
| 104 | 0.769901 | 1.669458 | -1.608789 | 0.3384948E-01 | 0.1365368E+00 | 0.4333411E-01 | 0.1787654E+01 | 0.3841894E-01 | 0.3292616E-01 | -0.3171812E-01 | 0.1208041E-02 |
| 107 | 1.491475 | -1.920922 | -2.387097 | 0.1090855E+00 | 0.4722242E+00 | 0.6768160E+00 | 0.3634210E+01 | 0.8302896E-02 | 0.1502108E+00 | -0.1823655E+00 | -0.3215474E-01 |
| 109 | 2.382081 | 1.814443 | -1.547324 | 0.1132967E+00 | 0.4931365E+00 | 0.7402920E+00 | 0.3706879E+01 | 0.8012488E-02 | 0.1583560E+00 | -0.1934278E+00 | -0.3507184E-01 |
| 111 | 1.016376 | -3.167590 | 1.739580 | 0.2162984E+00 | 0.8415832E+00 | 0.2607928E+01 | 0.6381730E+01 | 0.3347868E-02 | 0.3640454E+00 | -0.5176950E+00 | -0.1536496E+00 |
| 112 | 1.501797 | -1.908368 | -0.871779 | 0.4592152E-01 | 0.1875133E+00 | 0.9069956E-01 | 0.2164088E+01 | 0.1439913E-01 | 0.4816035E-01 | -0.4944238E-01 | -0.1282031E-02 |
| 114 | 1.518990 | -1.888327 | 0.842517 | 0.4904655E-01 | 0.1825633E+00 | 0.8897108E-01 | 0.2480545E+01 | 0.3696887E-01 | 0.4929624E-01 | -0.5295165E-01 | -0.3655412E-02 |
| 115 | 2.134538 | -3.100778 | -0.800228 | 0.1131831E+00 | 0.4577578E+00 | 0.6837320E+00 | 0.3986701E+01 | 0.2980813E-01 | 0.1523323E+00 | -0.1902251E+00 | -0.3789282E-01 |
| 116 | 2.451387 | -0.656185 | -0.017321 | 0.2745548E-01 | 0.9800608E-01 | 0.2003939E-01 | 0.1756879E+01 | 0.9564474E-01 | 0.2350871E-01 | -0.2251591E-01 | 0.9928053E-03 |
| 117 | 2.774264 | -2.027222 | -1.536973 | 0.6013672E-01 | 0.2529570E+00 | 0.1737553E+00 | 0.2514583E+01 | 0.1073200E-01 | 0.6866289E-01 | -0.7408653E-01 | -0.5423645E-02 |
| 119 | 2.729970 | -1.995139 | 1.525769 | 0.8108879E-01 | 0.3222866E+00 | 0.3071745E+00 | 0.3248172E+01 | 0.2264238E-01 | 0.9733285E-01 | -0.1140941E+00 | -0.1676121E-01 |
| 122 | 2.380049 | 3.203711 | 2.244243 | 0.2145764E+00 | 0.7800949E+00 | 0.2428350E+01 | 0.6793635E+01 | 0.4275404E-02 | 0.3508358E+00 | -0.5066479E+00 | -0.1558121E+00 |
| 123 | 2.396397 | -3.234636 | -2.370378 | 0.1842430E+00 | 0.7004996E+00 | 0.1823571E+01 | 0.5868451E+01 | 0.2252654E-01 | 0.2880352E+00 | -0.4009456E+00 | -0.1129103E+00 |
| 124 | 1.501868 | -1.920502 | 2.318804 | 0.1552216E+00 | 0.6366833E+00 | 0.1339152E+01 | 0.4852250E+01 | 0.4605644E-02 | 0.2348366E+00 | -0.3105025E+00 | -0.7566582E-01 |
| 125 | 2.379049 | -3.188456 | 2.348560 | 0.2100328E+00 | 0.7768351E+00 | 0.2354026E+01 | 0.6583087E+01 | 0.1423143E-01 | 0.3425547E+00 | -0.4909006E+00 | -0.1483459E+00 |
| 126 | 3.320645 | 0.560144 | -0.673497 | 0.1508102E+00 | 0.6191882E+00 | 0.1258551E+01 | 0.4755269E+01 | 0.1628055E-01 | 0.2258817E+00 | -0.2969663E+00 | -0.7108460E-01 |
| 127 | 3.320662 | 0.570600 | 0.687283 | 0.1124644E+00 | 0.4683624E+00 | 0.6721731E+00 | 0.3855281E+01 | 0.9898766E-02 | 0.1532966E+00 | -0.1895026E+00 | -0.3620600E-01 |
| 128 | 3.662629 | -0.818783 | -0.735985 | 0.1862597E+00 | 0.7123655E+00 | 0.1870615E+01 | 0.5876361E+01 | 0.2774474E-01 | 0.2931491E+00 | -0.4082069E+00 | -0.1150577E+00 |
| 129 | 3.603814 | -0.805064 | 0.711431 | 0.1693411E+00 | 0.6571002E+00 | 0.1535948E+01 | 0.5435660E+01 | 0.3480908E-01 | 0.2583406E+00 | -0.3524061E+00 | -0.9406553E-01 |
| 130 | 4.634139 | 0.095113 | 0.006270 | 0.2143381E+00 | 0.7764849E+00 | 0.2414977E+01 | 0.6812592E+01 | 0.1219343E-02 | 0.3498256E+00 | -0.5055300E+00 | -0.1557044E+00 |
| 131 | -1.684097 | 2.858408 | 0.874351 | 0.1088367E+00 | 0.4673553E+00 | 0.6641649E+00 | 0.3658126E+01 | 0.1083796E-01 | 0.1491277E+00 | -0.1814166E+00 | -0.3228891E-01 |
| 132 | -1.724030 | 2.829201 | -0.913203 | 0.1497974E+00 | 0.6013162E+00 | 0.1216773E+01 | 0.4841920E+01 | 0.1639344E-01 | 0.2215329E+00 | -0.2927367E+00 | -0.7120384E-01 |
| 133 | -0.867094 | 3.032477 | -2.019261 | 0.1154266E+00 | 0.4611849E+00 | 0.6742329E+00 | 0.4088662E+01 | 0.6236056E-02 | 0.1554320E+00 | -0.1955678E+00 | -0.4013581E-01 |
| 134 | -0.764604 | 3.072173 | 2.037570 | 0.1206968E+00 | 0.5010122E+00 | 0.8026406E+00 | 0.4054382E+01 | 0.3483729E-01 | 0.1681393E+00 | -0.2110256E+00 | -0.4288627E-01 |
| 135 | -0.860839 | 0.820661 | 3.575208 | 0.1112493E+00 | 0.4462950E+00 | 0.6516962E+00 | 0.3973320E+01 | 0.1112362E-01 | 0.1482689E+00 | -0.1849640E+00 | -0.3669511E-01 |
| 136 | 0.993288 | -3.234580 | -1.792371 | 0.1938946E+00 | 0.7570004E+00 | 0.2077958E+01 | 0.5912802E+01 | 0.6923683E-02 | 0.3126665E+00 | -0.4360828E+00 | -0.1234164E+00 |
| 137 | 1.682577 | 2.771553 | 0.926951 | 0.1468362E+00 | 0.6045544E+00 | 0.1188281E+01 | 0.4658358E+01 | 0.1358489E-01 | 0.2181020E+00 | -0.2850654E+00 | -0.6696340E-01 |
| 138 | 1.644460 | 2.781656 | -0.855439 | 0.1161935E+00 | 0.5001431E+00 | 0.7698902E+00 | 0.3812022E+01 | 0.1433468E-01 | 0.1627970E+00 | -0.2005583E+00 | -0.3776126E-01 |
| 139 | 2.422201 | 1.814611 | 1.597146 | 0.1545648E+00 | 0.6402384E+00 | 0.1342078E+01 | 0.4791328E+01 | 0.2184771E-01 | 0.2345227E+00 | -0.3089859E+00 | -0.7446313E-01 |
| 140 | -3.123407 | 1.294151 | -0.266665 | 0.3791048E-01 | 0.1116887E+00 | 0.5672842E-01 | 0.2639587E+01 | 0.7944075E-02 | 0.3089862E-01 | -0.3387507E-01 | -0.2976443E-02 |
| 141 | -3.149580 | 1.270661 | 0.558830 | 0.3155786E+00 | -0.1547157E+01 | 0.5377170E+01 | -0.6515154E+01 | 0.3996498E-02 | 0.1621391E+00 | -0.7110675E+00 | -0.5489284E+00 |
| 142 | 1.508546 | 1.973784 | -2.739943 | 0.1383462E+00 | 0.5549834E+00 | 0.1042222E+01 | 0.4594929E+01 | 0.2689575E-01 | 0.1987518E+00 | -0.2587577E+00 | -0.6000593E-01 |
| 143 | 1.557129 | 2.004061 | 2.736406 | 0.1780420E+00 | 0.6874470E+00 | 0.1701953E+01 | 0.5648218E+01 | 0.3143686E-01 | 0.2763599E+00 | -0.3808581E+00 | -0.1044982E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.914133 | 0.466934 | 0.722530 | 0.5828422E-02 | 0.2056460E-01 | 0.4197192E-03 | 0.6325254E+00 | -0.1841541E+01 | 0.3969417E-02 | -0.2797686E-02 | 0.1171732E-02 |
| 49 | -2.588041 | 1.943494 | -0.079561 | 0.1408802E-01 | 0.6317249E-01 | 0.3197844E-02 | 0.8963994E+00 | -0.1452041E+01 | 0.1288824E-01 | -0.9983356E-02 | 0.2904883E-02 |
| 51 | -2.386341 | 0.360582 | -0.127308 | 0.5220216E-02 | 0.1789606E-01 | 0.3018338E-03 | 0.6048808E+00 | -0.1698416E+01 | 0.3433718E-02 | -0.2393420E-02 | 0.1040297E-02 |
| 52 | -0.792416 | 1.279543 | -2.379169 | 0.2718588E-01 | 0.1084222E+00 | 0.1688643E-01 | 0.1562190E+01 | -0.6328743E+01 | 0.2512770E-01 | -0.2314986E-01 | 0.1977845E-02 |
| 57 | 0.090709 | 2.128224 | -1.735851 | 0.2191066E-01 | 0.7900011E-01 | 0.8508595E-02 | 0.1496504E+01 | -0.3884180E+01 | 0.1809268E-01 | -0.1643534E-01 | 0.1657343E-02 |
| 58 | -0.841709 | 1.632563 | 0.007279 | 0.7231515E-02 | 0.2782847E-01 | 0.5776340E-03 | 0.6696367E+00 | -0.1373335E+01 | 0.5414536E-02 | -0.3871953E-02 | 0.1542582E-02 |
| 60 | -1.984299 | 0.363268 | -0.719837 | 0.5853327E-02 | 0.2066517E-01 | 0.4938418E-03 | 0.6339361E+00 | -0.2813737E+01 | 0.3990045E-02 | -0.2813797E-02 | 0.1176248E-02 |
| 65 | 0.727999 | 1.336778 | -2.264340 | 0.2392196E-01 | 0.8793228E-01 | 0.1026209E-01 | 0.1556418E+01 | -0.3328863E+01 | 0.2035785E-01 | -0.1873264E-01 | 0.1625217E-02 |
| 70 | 0.006298 | 2.078273 | -2.918469 | 0.1192230E-01 | 0.5229117E-01 | 0.1643104E-02 | 0.8199449E+00 | -0.1172421E+01 | 0.1050169E-01 | -0.7930588E-02 | 0.2571103E-02 |
| 71 | 0.057152 | 2.133148 | 1.743667 | 0.2144204E-01 | 0.7783139E-01 | 0.8540732E-02 | 0.1465217E+01 | -0.5157100E+01 | 0.1772356E-01 | -0.1598927E-01 | 0.1734289E-02 |
| 72 | -0.033797 | 2.027917 | 2.917365 | 0.1086502E-01 | 0.4547899E-01 | 0.1233742E-02 | 0.8075814E+00 | -0.1159511E+01 | 0.9110165E-02 | -0.6850582E-02 | 0.2259583E-02 |
| 73 | 0.480899 | 0.979309 | 2.585654 | 0.2202332E-01 | 0.8078086E-01 | 0.7957030E-02 | 0.1476078E+01 | -0.2507074E+01 | 0.1843176E-01 | -0.1666831E-01 | 0.1763451E-02 |
| 74 | -0.015036 | 3.032498 | -0.226043 | 0.5725811E-02 | 0.2271324E-01 | 0.6043439E-03 | 0.5559842E+00 | -0.3156369E+01 | 0.4311715E-02 | -0.2945120E-02 | 0.1366595E-02 |
| 76 | 1.524184 | 0.425404 | -0.814023 | 0.5814308E-02 | 0.2188572E-01 | 0.3588356E-03 | 0.5919463E+00 | -0.1379096E+01 | 0.4187419E-02 | -0.2903408E-02 | 0.1284011E-02 |
| 77 | 1.555032 | 0.412052 | 0.816714 | 0.5472841E-02 | 0.2069239E-01 | 0.3199018E-03 | 0.5660097E+00 | -0.1375371E+01 | 0.3936736E-02 | -0.2700374E-02 | 0.1236362E-02 |
| 81 | 0.638166 | 1.622621 | -0.002600 | 0.6361140E-02 | 0.2445517E-01 | 0.4405094E-03 | 0.6153669E+00 | -0.1362625E+01 | 0.4702898E-02 | -0.3292005E-02 | 0.1410893E-02 |
| 82 | 2.153476 | -0.116017 | -2.031483 | 0.4203873E-02 | 0.1650905E-01 | 0.3114122E-03 | 0.4570606E+00 | -0.3155585E+01 | 0.3065909E-02 | -0.2004557E-02 | 0.1061352E-02 |
| 90 | 0.680718 | -0.668301 | -1.546954 | 0.8393746E-02 | 0.3293491E-01 | 0.8425348E-03 | 0.7253536E+00 | -0.1415055E+01 | 0.6484546E-02 | -0.4735364E-02 | 0.1749182E-02 |
| 93 | 0.648030 | -0.668044 | 1.507988 | 0.9150269E-02 | 0.3600946E-01 | 0.1046621E-02 | 0.7660426E+00 | -0.1456446E+01 | 0.7150943E-02 | -0.5299520E-02 | 0.1851423E-02 |
| 99 | -0.024497 | 3.035901 | 0.260939 | 0.5689718E-02 | 0.2269954E-01 | 0.5765852E-03 | 0.5504875E+00 | -0.2541907E+01 | 0.4303915E-02 | -0.2932946E-02 | 0.1370969E-02 |
| 105 | -0.749974 | 1.125250 | 2.491428 | 0.2525959E-01 | 0.9308481E-01 | 0.1313081E-01 | 0.1609823E+01 | -0.1344075E+02 | 0.2175789E-01 | -0.2024457E-01 | 0.1513314E-02 |
| 106 | 2.422682 | -1.196027 | 0.601696 | 0.2235965E-01 | 0.8680484E-01 | 0.1101994E-01 | 0.1408783E+01 | -0.9387904E+01 | 0.1956286E-01 | -0.1742450E-01 | 0.2138354E-02 |
| 108 | 2.014727 | 0.071895 | 2.158625 | 0.4421783E-02 | 0.1754976E-01 | 0.3575278E-03 | 0.4677399E+00 | -0.3464475E+01 | 0.3266990E-02 | -0.2146540E-02 | 0.1120450E-02 |
| 110 | 3.049358 | -2.048809 | -0.019617 | 0.1133820E-01 | 0.5076091E-01 | 0.1639177E-02 | 0.7768264E+00 | -0.1218681E+01 | 0.1010317E-01 | -0.7516110E-02 | 0.2587058E-02 |
| 113 | 1.772056 | -2.314769 | -0.256857 | 0.2716044E-01 | 0.1035923E+00 | 0.1377905E-01 | 0.1632477E+01 | -0.2908215E+01 | 0.2431172E-01 | -0.2272536E-01 | 0.1586356E-02 |
| 120 | 2.345496 | -1.447257 | -0.808816 | 0.1972240E-01 | 0.7098500E-01 | 0.6434527E-02 | 0.1397589E+01 | -0.2944963E+01 | 0.1596449E-01 | -0.1418274E-01 | 0.1781757E-02 |
| 121 | 2.523790 | 1.789378 | 0.031832 | 0.1224929E-01 | 0.5960697E-01 | 0.2368964E-02 | 0.7524906E+00 | -0.1254341E+01 | 0.1180340E-01 | -0.8705055E-02 | 0.3098344E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.774535 | 1.024940 | -0.002488 | 0.4115435E-02 | 0.1525965E-01 | 0.1050766E-03 | 0.4772672E+00 | -0.4438392E+00 | 0.2846730E-02 | -0.1878548E-02 | 0.9681818E-03 |
| 64 | 1.489119 | 0.964183 | 0.029316 | 0.3514148E-02 | 0.1337743E-01 | 0.6701597E-04 | 0.4184149E+00 | -0.1561888E+00 | 0.2462793E-02 | -0.1581229E-02 | 0.8815645E-03 |
| 75 | -0.035366 | 2.198967 | 0.001349 | 0.4047358E-02 | 0.1624189E-01 | 0.1017756E-03 | 0.4361099E+00 | -0.2509506E+00 | 0.3002117E-02 | -0.1943762E-02 | 0.1058356E-02 |
| 79 | -0.008106 | 1.896162 | -2.665642 | 0.1159738E-01 | 0.5010553E-01 | 0.9849011E-03 | 0.8171979E+00 | -0.6549450E+00 | 0.1005701E-01 | -0.7587638E-02 | 0.2469372E-02 |
| 80 | -0.037698 | 1.893452 | 2.737682 | 0.1075338E-01 | 0.4443486E-01 | 0.8523791E-03 | 0.8124523E+00 | -0.7302632E+00 | 0.8910028E-02 | -0.6711339E-02 | 0.2198688E-02 |
| 92 | 1.657222 | -0.040854 | -1.611619 | 0.3591558E-02 | 0.1448766E-01 | 0.9618052E-04 | 0.4006389E+00 | -0.1634018E+00 | 0.2656457E-02 | -0.1690998E-02 | 0.9654583E-03 |
| 96 | 1.654092 | -0.026891 | 1.559590 | 0.3646618E-02 | 0.1488694E-01 | 0.9866582E-04 | 0.3999063E+00 | -0.1493034E+00 | 0.2729214E-02 | -0.1736693E-02 | 0.9925207E-03 |
| 118 | 2.749195 | -1.882193 | -0.036228 | 0.1092016E-01 | 0.4811365E-01 | 0.9320868E-03 | 0.7698275E+00 | -0.5170574E+00 | 0.9562242E-02 | -0.7096071E-02 | 0.2466170E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 114 | 1 | 13 | 2.386133 | 2.387963 | 31 |
| 2 | 124 | 1 | 24 | 1.902279 | 1.902573 | 26 |
| 3 | 111 | 1 | 26 | 1.781824 | 1.781859 | 25 |
| 4 | 119 | 1 | 33 | 2.172815 | 2.173193 | 27 |
| 5 | 98 | 1 | 39 | 1.952853 | 1.953319 | 26 |
| 6 | 125 | 1 | 41 | 1.794698 | 1.794716 | 26 |
| 7 | 123 | 2 | 5 | 1.844976 | 1.844987 | 25 |
| 8 | 59 | 3 | 15 | 2.458454 | 2.459936 | 31 |
| 9 | 54 | 3 | 23 | 1.815660 | 1.815822 | 25 |
| 10 | 132 | 3 | 25 | 1.919430 | 1.919721 | 25 |
| 11 | 62 | 3 | 34 | 1.964027 | 1.964522 | 27 |
| 12 | 133 | 3 | 40 | 2.031732 | 2.032126 | 25 |
| 13 | 50 | 3 | 43 | 1.790217 | 1.790238 | 27 |
| 14 | 87 | 4 | 16 | 2.581650 | 2.583152 | 29 |
| 15 | 139 | 4 | 22 | 1.903491 | 1.903949 | 25 |
| 16 | 137 | 4 | 27 | 1.926948 | 1.927332 | 26 |
| 17 | 143 | 4 | 35 | 1.860631 | 1.860980 | 25 |
| 18 | 103 | 4 | 38 | 1.965465 | 1.965863 | 27 |
| 19 | 122 | 4 | 44 | 1.786285 | 1.786292 | 25 |
| 20 | 112 | 5 | 13 | 2.398426 | 2.400974 | 30 |
| 21 | 107 | 5 | 18 | 2.031205 | 2.031413 | 29 |
| 22 | 136 | 5 | 28 | 1.823762 | 1.823783 | 23 |
| 23 | 117 | 5 | 29 | 2.284426 | 2.284694 | 28 |
| 24 | 115 | 5 | 39 | 2.030613 | 2.030824 | 27 |
| 25 | 101 | 6 | 8 | 1.831727 | 1.831733 | 25 |
| 26 | 104 | 6 | 15 | 2.526779 | 2.528783 | 31 |
| 27 | 109 | 6 | 20 | 2.019109 | 2.019415 | 26 |
| 28 | 138 | 6 | 27 | 2.010737 | 2.011035 | 25 |
| 29 | 142 | 6 | 31 | 1.954922 | 1.955176 | 24 |
| 30 | 100 | 6 | 40 | 1.967041 | 1.967271 | 26 |
| 31 | 53 | 7 | 9 | 1.826163 | 1.826167 | 26 |
| 32 | 61 | 7 | 16 | 2.448262 | 2.450454 | 33 |
| 33 | 55 | 7 | 19 | 2.030115 | 2.030558 | 26 |
| 34 | 131 | 7 | 25 | 2.036502 | 2.036799 | 26 |
| 35 | 63 | 7 | 32 | 1.959856 | 1.960117 | 27 |
| 36 | 134 | 7 | 38 | 2.003820 | 2.004091 | 27 |
| 37 | 86 | 10 | 16 | 2.397334 | 2.399656 | 29 |
| 38 | 69 | 10 | 17 | 1.824740 | 1.824767 | 24 |
| 39 | 95 | 10 | 24 | 2.037144 | 2.037335 | 29 |
| 40 | 135 | 10 | 32 | 2.038647 | 2.038850 | 26 |
| 41 | 91 | 10 | 35 | 2.263693 | 2.263893 | 26 |
| 42 | 88 | 10 | 37 | 1.847227 | 1.847238 | 25 |
| 43 | 116 | 11 | 13 | 2.641729 | 2.642935 | 29 |
| 44 | 126 | 11 | 20 | 1.915377 | 1.915800 | 25 |
| 45 | 127 | 11 | 22 | 2.029402 | 2.029742 | 26 |
| 46 | 128 | 11 | 29 | 1.842038 | 1.842261 | 24 |
| 47 | 129 | 11 | 33 | 1.878620 | 1.879066 | 25 |
| 48 | 130 | 11 | 42 | 1.786776 | 1.786792 | 25 |
| 49 | 89 | 12 | 15 | 2.371774 | 2.373384 | 28 |
| 50 | 97 | 12 | 18 | 1.906236 | 1.906502 | 26 |
| 51 | 66 | 12 | 21 | 1.787228 | 1.787334 | 26 |
| 52 | 83 | 12 | 30 | 1.795515 | 1.795537 | 24 |
| 53 | 68 | 12 | 31 | 2.067931 | 2.068310 | 27 |
| 54 | 78 | 12 | 34 | 2.016177 | 2.016650 | 25 |
| 55 | 94 | 13 | 36 | 1.769879 | 1.769892 | 24 |
| 56 | 46 | 14 | 19 | 3.306318 | 3.349985 | 37 |
| 57 | 48 | 14 | 23 | 3.303262 | 3.343219 | 37 |
| 58 | 67 | 14 | 36 | 1.650880 | 1.650882 | 23 |
| 59 | 84 | 15 | 36 | 1.766874 | 1.766884 | 24 |
| 60 | 85 | 16 | 36 | 1.760817 | 1.760829 | 24 |
| 61 | 141 | 19 | 45 | 0.999799 | 0.999845 | 18 |
| 62 | 140 | 23 | 45 | 1.782128 | 1.785780 | 25 |
| 63 | 102 | 25 | 27 | 3.254792 | 3.255832 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 143226.39 |
| System | 288.35 |
| Elapsed | 144426.09 |
Report data
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