GENERAL INFO
| Title: | /AsTaW As01Ta05W04O34-1H-iso-15420 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114907 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO34Ta5W4 |
| 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: | -13 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.03 |
| Elapsed | 1.33 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 1.19 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.79 |
| System | 0.07 |
| Elapsed | 2.32 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -287.0098 | eV |
| Kinetic Energy | 353.2079 | eV |
| Coulomb (Steric+OrbInt) Energy | 125.4707 | eV |
| XC Energy | -394.2040 | eV |
| Solvation | -208.4969 | eV |
| Total Bonding Energy | -411.0320 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051526 |
| Orthogonalized Fragments: | 0.00034252577463 |
| SCF: | 0.00025300921394 |
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 |
|---|---|---|---|
| -26.84011450 | -23.53849248 | 21.89070209 | 41.87666669 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 90.31420452 | 121.19240278 | 2.52453169 | -8.79691999 | -9.20065798 | -81.51728453 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.099821 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.012 | 41.080 | 219.251 | 309.344 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 105.103 | 106.880 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 190.695 | 196.656 | |
| G (kJ.mol-1 // kcal.mol-1) | -39594.8 // -9463.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.864601 | -2.650631 | 1.727382 |
| W | 1.786596 | 2.522042 | 1.921026 |
| W | -0.155932 | 0.009471 | 3.566512 |
| W | 3.693735 | -0.137434 | -0.015382 |
| O | 2.929859 | -3.702930 | -2.889731 |
| O | 2.867080 | 3.803882 | -2.482363 |
| O | -2.719763 | 3.978606 | 2.671875 |
| O | 1.301283 | -1.153644 | -0.003390 |
| O | -1.527739 | -1.211877 | -0.000756 |
| O | -0.126325 | 0.861409 | -1.391096 |
| O | -0.106572 | 0.859514 | 1.389727 |
| O | -1.444805 | -1.198186 | 3.320360 |
| O | 1.192485 | -1.302156 | -2.947689 |
| O | -3.174979 | 1.371255 | 1.352924 |
| O | 2.976274 | 1.138202 | -1.205623 |
| O | -1.580759 | -1.212356 | -3.528352 |
| O | 3.018428 | 1.175654 | 1.393822 |
| O | -3.239947 | 1.428294 | -1.313333 |
| O | 1.226465 | -1.172869 | 2.849520 |
| O | -1.672910 | 3.202344 | 0.028860 |
| O | 0.297200 | -3.500316 | 1.797512 |
| O | 1.614788 | 2.991621 | 0.110045 |
| O | 0.328345 | -3.782645 | -1.765310 |
| O | 3.675394 | -1.449607 | -1.309758 |
| O | 0.139821 | -0.126828 | -5.508644 |
| O | 1.418112 | 1.501501 | -3.518570 |
| O | -1.370570 | 1.506998 | 3.558775 |
| O | 3.566930 | -1.388029 | 1.402079 |
| O | -1.418880 | 1.598906 | -3.592796 |
| O | 1.365193 | 1.497224 | 3.477682 |
| O | 0.150245 | -0.167937 | 5.329669 |
| O | 0.098100 | 3.466119 | 2.234328 |
| O | 2.430498 | -3.464396 | 0.100558 |
| O | -0.003866 | 3.523329 | -2.116145 |
| O | 2.815992 | -3.579842 | 2.936689 |
| O | 5.428584 | 0.307847 | 0.038890 |
| O | -2.866849 | 3.975483 | -2.643776 |
| O | 2.913564 | 3.753228 | 2.568049 |
| Ta | -1.888221 | 2.576411 | -1.932630 |
| Ta | 1.819828 | -2.721959 | -1.774094 |
| Ta | 1.644367 | 2.534621 | -1.936857 |
| Ta | -1.721696 | 2.666458 | 1.868006 |
| Ta | -0.186622 | -0.020665 | -3.682262 |
| As | -0.210583 | -0.217147 | -0.017915 |
| H | -3.171452 | 1.303536 | 0.330280 |
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 | 1.864601 | -2.650631 | 1.727382 | 0.4361415E+07 |
| 2 | 1.786596 | 2.522042 | 1.921026 | 0.4361415E+07 |
| 3 | -0.155932 | 0.009471 | 3.566512 | 0.4361415E+07 |
| 4 | 3.693735 | -0.137434 | -0.015382 | 0.4361415E+07 |
| 5 | 2.929859 | -3.702930 | -2.889731 | 0.3189556E+03 |
| 6 | 2.867080 | 3.803882 | -2.482363 | 0.3189723E+03 |
| 7 | -2.719763 | 3.978606 | 2.671875 | 0.3189962E+03 |
| 8 | 1.301283 | -1.153644 | -0.003390 | 0.3190205E+03 |
| 9 | -1.527739 | -1.211877 | -0.000756 | 0.3191502E+03 |
| 10 | -0.126325 | 0.861409 | -1.391096 | 0.3190138E+03 |
| 11 | -0.106572 | 0.859514 | 1.389727 | 0.3190164E+03 |
| 12 | -1.444805 | -1.198186 | 3.320360 | 0.3191577E+03 |
| 13 | 1.192485 | -1.302156 | -2.947689 | 0.3187710E+03 |
| 14 | -3.174979 | 1.371255 | 1.352924 | 0.3186564E+03 |
| 15 | 2.976274 | 1.138202 | -1.205623 | 0.3188619E+03 |
| 16 | -1.580759 | -1.212356 | -3.528352 | 0.3189995E+03 |
| 17 | 3.018428 | 1.175654 | 1.393822 | 0.3188800E+03 |
| 18 | -3.239947 | 1.428294 | -1.313333 | 0.3189651E+03 |
| 19 | 1.226465 | -1.172869 | 2.849520 | 0.3188172E+03 |
| 20 | -1.672910 | 3.202344 | 0.028860 | 0.3188305E+03 |
| 21 | 0.297200 | -3.500316 | 1.797512 | 0.3191521E+03 |
| 22 | 1.614788 | 2.991621 | 0.110045 | 0.3188912E+03 |
| 23 | 0.328345 | -3.782645 | -1.765310 | 0.3190101E+03 |
| 24 | 3.675394 | -1.449607 | -1.309758 | 0.3189994E+03 |
| 25 | 0.139821 | -0.126828 | -5.508644 | 0.3189459E+03 |
| 26 | 1.418112 | 1.501501 | -3.518570 | 0.3188939E+03 |
| 27 | -1.370570 | 1.506998 | 3.558775 | 0.3188664E+03 |
| 28 | 3.566930 | -1.388029 | 1.402079 | 0.3189340E+03 |
| 29 | -1.418880 | 1.598906 | -3.592796 | 0.3187958E+03 |
| 30 | 1.365193 | 1.497224 | 3.477682 | 0.3189274E+03 |
| 31 | 0.150245 | -0.167937 | 5.329669 | 0.3190773E+03 |
| 32 | 0.098100 | 3.466119 | 2.234328 | 0.3188628E+03 |
| 33 | 2.430498 | -3.464396 | 0.100558 | 0.3188753E+03 |
| 34 | -0.003866 | 3.523329 | -2.116145 | 0.3188532E+03 |
| 35 | 2.815992 | -3.579842 | 2.936689 | 0.3190772E+03 |
| 36 | 5.428584 | 0.307847 | 0.038890 | 0.3190812E+03 |
| 37 | -2.866849 | 3.975483 | -2.643776 | 0.3189603E+03 |
| 38 | 2.913564 | 3.753228 | 2.568049 | 0.3190860E+03 |
| 39 | -1.888221 | 2.576411 | -1.932630 | 0.3882647E+07 |
| 40 | 1.819828 | -2.721959 | -1.774094 | 0.3882647E+07 |
| 41 | 1.644367 | 2.534621 | -1.936857 | 0.3882647E+07 |
| 42 | -1.721696 | 2.666458 | 1.868006 | 0.3882647E+07 |
| 43 | -0.186622 | -0.020665 | -3.682262 | 0.3882647E+07 |
| 44 | -0.210583 | -0.217147 | -0.017915 | 0.4276106E+05 |
| 45 | -3.171452 | 1.303536 | 0.330280 | 0.4164559E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -2.215557 | 0.268397 | -0.609050 | 0.5189813E-02 | 0.1717782E-01 | 0.4199326E-03 | 0.6240670E+00 | 0.1361275E+01 | 0.3309641E-02 | -0.2324828E-02 | 0.9848138E-03 |
| 47 | -3.196292 | 1.354125 | -0.201403 | 0.5346241E-01 | 0.1260637E+00 | 0.1099255E+00 | 0.4147348E+01 | 0.4284745E-02 | 0.4279522E-01 | -0.5407450E-01 | -0.1127928E-01 |
| 48 | -3.172060 | 1.319539 | 0.561145 | 0.2915333E+00 | -0.1349615E+01 | 0.4457762E+01 | -0.6544608E+01 | 0.3043656E-02 | 0.1430934E+00 | -0.6235905E+00 | -0.4804971E+00 |
| 50 | -2.607742 | 1.962942 | -1.597507 | 0.1689651E+00 | 0.6687940E+00 | 0.1563020E+01 | 0.5320868E+01 | 0.2339428E-01 | 0.2597392E+00 | -0.3522798E+00 | -0.9254068E-01 |
| 55 | -0.999615 | 1.685541 | -1.626452 | 0.3445383E-01 | 0.1386951E+00 | 0.4533569E-01 | 0.1812513E+01 | 0.1957374E-01 | 0.3359030E-01 | -0.3250682E-01 | 0.1083479E-02 |
| 57 | -2.483909 | 1.982342 | 1.586162 | 0.1212698E+00 | 0.4750086E+00 | 0.7729761E+00 | 0.4310222E+01 | 0.9875806E-01 | 0.1644761E+00 | -0.2102001E+00 | -0.4572397E-01 |
| 61 | -2.233889 | 0.212609 | 0.609584 | 0.5646056E-02 | 0.1955280E-01 | 0.5769551E-03 | 0.6309275E+00 | 0.4581534E+00 | 0.3772817E-02 | -0.2657433E-02 | 0.1115383E-02 |
| 62 | -2.411442 | 3.324673 | -2.313716 | 0.1818528E+00 | 0.6887825E+00 | 0.1770589E+01 | 0.5839797E+01 | 0.1151542E-01 | 0.2823950E+00 | -0.3925944E+00 | -0.1101994E+00 |
| 63 | -1.632188 | 2.052397 | -2.806074 | 0.1280052E+00 | 0.5161693E+00 | 0.8832409E+00 | 0.4340442E+01 | 0.3079697E-01 | 0.1793783E+00 | -0.2297143E+00 | -0.5033601E-01 |
| 64 | -2.255936 | 3.369033 | 2.299105 | 0.1892373E+00 | 0.7189639E+00 | 0.1929182E+01 | 0.5978385E+01 | 0.5371067E-02 | 0.2989208E+00 | -0.4181006E+00 | -0.1191798E+00 |
| 65 | -1.530522 | 2.048917 | 2.752508 | 0.9982926E-01 | 0.4160604E+00 | 0.5321609E+00 | 0.3558114E+01 | 0.2120374E-01 | 0.1310263E+00 | -0.1580376E+00 | -0.2701123E-01 |
| 66 | -1.291294 | -1.039422 | 1.684469 | 0.5405436E-02 | 0.1883131E-01 | 0.5376617E-03 | 0.6092336E+00 | 0.3078428E+01 | 0.3616580E-02 | -0.2525332E-02 | 0.1091248E-02 |
| 67 | -1.772998 | 2.901125 | -0.897782 | 0.1007191E+00 | 0.4235557E+00 | 0.5509043E+00 | 0.3547229E+01 | 0.2462738E-01 | 0.1331947E+00 | -0.1605004E+00 | -0.2730574E-01 |
| 68 | -1.698695 | 2.939441 | 0.884120 | 0.1497260E+00 | 0.6225503E+00 | 0.1274654E+01 | 0.4673054E+01 | 0.2132289E-01 | 0.2249755E+00 | -0.2943135E+00 | -0.6933794E-01 |
| 71 | -0.934258 | -0.658165 | -3.599886 | 0.1855097E+00 | 0.7353269E+00 | 0.1917068E+01 | 0.5654712E+01 | 0.3340390E-02 | 0.2958071E+00 | -0.4077824E+00 | -0.1119753E+00 |
| 72 | 2.463655 | -0.648881 | -0.005104 | 0.3008229E-01 | 0.1085717E+00 | 0.2567023E-01 | 0.1846779E+01 | 0.6604748E-01 | 0.2644977E-01 | -0.2575662E-01 | 0.6931459E-03 |
| 76 | 0.516466 | -0.666038 | -0.009110 | 0.1561641E+00 | 0.3527323E+00 | 0.7703870E+00 | 0.8847143E+01 | 0.4546500E-02 | 0.1888168E+00 | -0.2894505E+00 | -0.1006337E+00 |
| 77 | 0.570939 | -0.618943 | 3.173038 | 0.1350276E+00 | 0.5579130E+00 | 0.9994340E+00 | 0.4389524E+01 | 0.6499955E-02 | 0.1950260E+00 | -0.2505738E+00 | -0.5554777E-01 |
| 81 | -0.891772 | 3.066936 | -2.026443 | 0.9183207E-01 | 0.3808318E+00 | 0.4361767E+00 | 0.3382236E+01 | 0.7796387E-02 | 0.1171413E+00 | -0.1390746E+00 | -0.2193331E-01 |
| 82 | -0.754211 | 3.079506 | 2.057905 | 0.1155519E+00 | 0.4818462E+00 | 0.7325032E+00 | 0.3920427E+01 | 0.3059443E-01 | 0.1590178E+00 | -0.1975741E+00 | -0.3855627E-01 |
| 83 | -0.833278 | 0.835502 | -3.624281 | 0.1117368E+00 | 0.4488394E+00 | 0.6568135E+00 | 0.3979689E+01 | 0.1080955E-01 | 0.1492333E+00 | -0.1862567E+00 | -0.3702343E-01 |
| 84 | -0.797219 | 0.809297 | 3.547066 | 0.1499872E+00 | 0.5676320E+00 | 0.1159001E+01 | 0.5140082E+01 | 0.2970737E-01 | 0.2161751E+00 | -0.2904423E+00 | -0.7426713E-01 |
| 86 | -0.906458 | 1.727589 | 1.593718 | 0.3903738E-01 | 0.1562882E+00 | 0.6050859E-01 | 0.1980712E+01 | 0.2003932E-01 | 0.3894645E-01 | -0.3882085E-01 | 0.1256057E-03 |
| 91 | 0.641470 | 0.791961 | 3.504898 | 0.9060765E-01 | 0.3630785E+00 | 0.3964487E+00 | 0.3469132E+01 | 0.3218702E-01 | 0.1129950E+00 | -0.1352205E+00 | -0.2222542E-01 |
| 92 | -0.011530 | -0.075963 | -4.658867 | 0.1780301E+00 | 0.6726396E+00 | 0.1689530E+01 | 0.5771913E+01 | 0.2097733E-01 | 0.2738740E+00 | -0.3795880E+00 | -0.1057141E+00 |
| 93 | -0.167422 | 0.302486 | -0.678470 | 0.1667525E+00 | 0.3976276E+00 | 0.9336864E+00 | 0.8755027E+01 | 0.7244356E-02 | 0.2113229E+00 | -0.3232390E+00 | -0.1119160E+00 |
| 94 | -0.159219 | 0.298619 | 0.659729 | 0.1570740E+00 | 0.3583930E+00 | 0.7868833E+00 | 0.8792131E+01 | 0.1091735E-01 | 0.1910254E+00 | -0.2924526E+00 | -0.1014272E+00 |
| 95 | 0.009969 | -0.083706 | 4.514749 | 0.2080377E+00 | 0.7759383E+00 | 0.2321909E+01 | 0.6486682E+01 | 0.1817329E-01 | 0.3390424E+00 | -0.4841003E+00 | -0.1450578E+00 |
| 96 | -0.162183 | 0.398922 | -2.489939 | 0.3988013E-01 | 0.1615934E+00 | 0.6494183E-01 | 0.1985107E+01 | 0.1699870E-01 | 0.4029807E-01 | -0.4019779E-01 | 0.1002785E-03 |
| 98 | -0.130897 | 0.421446 | 2.430821 | 0.5538855E-01 | 0.2063455E+00 | 0.1190023E+00 | 0.2687725E+01 | 0.2318566E-01 | 0.5749925E-01 | -0.6341212E-01 | -0.5912871E-02 |
| 99 | 1.478978 | -1.965763 | -2.391892 | 0.1374969E+00 | 0.5763874E+00 | 0.1069613E+01 | 0.4379120E+01 | 0.1084935E-01 | 0.2012341E+00 | -0.2583714E+00 | -0.5713727E-01 |
| 103 | 0.538420 | -0.698742 | -3.287953 | 0.1133496E+00 | 0.4794567E+00 | 0.7164870E+00 | 0.3815610E+01 | 0.1255392E-01 | 0.1561353E+00 | -0.1924064E+00 | -0.3627111E-01 |
| 105 | 0.762939 | 3.053156 | -2.026855 | 0.1469996E+00 | 0.5871942E+00 | 0.1180979E+01 | 0.4804982E+01 | 0.2795951E-01 | 0.2154264E+00 | -0.2840543E+00 | -0.6862787E-01 |
| 106 | 0.652593 | 0.778275 | -3.586099 | 0.7188904E-01 | 0.2978581E+00 | 0.2530108E+00 | 0.2875466E+01 | 0.5375841E-02 | 0.8532973E-01 | -0.9619492E-01 | -0.1086519E-01 |
| 108 | 0.823978 | 1.662444 | 1.640189 | 0.3160194E-01 | 0.1149262E+00 | 0.2931397E-01 | 0.1894016E+01 | 0.9710697E-01 | 0.2822404E-01 | -0.2771653E-01 | 0.5075140E-03 |
| 109 | 0.747392 | 1.663301 | -1.627887 | 0.3612008E-01 | 0.1465041E+00 | 0.5124050E-01 | 0.1856426E+01 | 0.3605235E-01 | 0.3574961E-01 | -0.3487319E-01 | 0.8764232E-03 |
| 111 | 1.549802 | 1.966402 | 2.740509 | 0.1568062E+00 | 0.6061255E+00 | 0.1291537E+01 | 0.5183894E+01 | 0.3107900E-01 | 0.2319414E+00 | -0.3123513E+00 | -0.8040998E-01 |
| 112 | 0.883318 | 3.010722 | 2.080695 | 0.1377464E+00 | 0.5408413E+00 | 0.9876612E+00 | 0.4681053E+01 | 0.1371093E-01 | 0.1956280E+00 | -0.2560457E+00 | -0.6041768E-01 |
| 113 | 1.519268 | -1.910764 | -0.874789 | 0.4353278E-01 | 0.1763275E+00 | 0.7948833E-01 | 0.2105331E+01 | 0.1679057E-01 | 0.4485574E-01 | -0.4562960E-01 | -0.7738660E-03 |
| 114 | 1.515989 | -1.862754 | 2.312744 | 0.1325794E+00 | 0.5495944E+00 | 0.9628122E+00 | 0.4322128E+01 | 0.4331218E-02 | 0.1905748E+00 | -0.2437510E+00 | -0.5317619E-01 |
| 115 | 2.749901 | -1.978597 | 1.547044 | 0.8717717E-01 | 0.3482794E+00 | 0.3624835E+00 | 0.3391226E+01 | 0.2795961E-01 | 0.1072588E+00 | -0.1274478E+00 | -0.2018897E-01 |
| 116 | 1.518785 | 1.977428 | -2.774648 | 0.1588524E+00 | 0.6211661E+00 | 0.1367772E+01 | 0.5168864E+01 | 0.2906620E-01 | 0.2373078E+00 | -0.3193241E+00 | -0.8201629E-01 |
| 118 | 1.020220 | -3.107079 | 1.763454 | 0.2148129E+00 | 0.8441103E+00 | 0.2587258E+01 | 0.6289961E+01 | 0.3769431E-02 | 0.3619109E+00 | -0.5127943E+00 | -0.1508834E+00 |
| 119 | 1.021240 | -3.292184 | -1.768072 | 0.1906977E+00 | 0.7404822E+00 | 0.2000011E+01 | 0.5879506E+01 | 0.1507926E-02 | 0.3048166E+00 | -0.4245126E+00 | -0.1196960E+00 |
| 123 | 2.392517 | 3.184707 | 2.269586 | 0.2124073E+00 | 0.7735858E+00 | 0.2378673E+01 | 0.6735767E+01 | 0.1753439E-02 | 0.3460432E+00 | -0.4986900E+00 | -0.1526468E+00 |
| 124 | 2.297992 | 3.213730 | -2.229564 | 0.1839006E+00 | 0.7004135E+00 | 0.1819571E+01 | 0.5851005E+01 | 0.1193617E-02 | 0.2874907E+00 | -0.3998780E+00 | -0.1123873E+00 |
| 125 | 2.342533 | 1.796350 | -1.542588 | 0.1009094E+00 | 0.4421687E+00 | 0.5814009E+00 | 0.3408616E+01 | 0.3513431E-02 | 0.1364941E+00 | -0.1624460E+00 | -0.2595192E-01 |
| 126 | 2.434148 | 1.800672 | 1.626527 | 0.1564493E+00 | 0.6491785E+00 | 0.1378293E+01 | 0.4821754E+01 | 0.2275634E-01 | 0.2386205E+00 | -0.3149465E+00 | -0.7632593E-01 |
| 127 | 2.415171 | -3.245959 | -2.370137 | 0.1798627E+00 | 0.6806811E+00 | 0.1726129E+01 | 0.5801912E+01 | 0.1988758E-01 | 0.2779990E+00 | -0.3858277E+00 | -0.1078287E+00 |
| 128 | 2.136849 | -3.102428 | -0.784963 | 0.9294371E-01 | 0.3842530E+00 | 0.4525300E+00 | 0.3420025E+01 | 0.1708590E-01 | 0.1187986E+00 | -0.1415340E+00 | -0.2273537E-01 |
| 129 | 2.161337 | -3.071378 | 0.852408 | 0.1587045E+00 | 0.6042578E+00 | 0.1316331E+01 | 0.5305255E+01 | 0.4019923E-01 | 0.2342822E+00 | -0.3174999E+00 | -0.8321774E-01 |
| 130 | 2.378178 | -3.149484 | 2.376960 | 0.2084394E+00 | 0.7756883E+00 | 0.2327708E+01 | 0.6509672E+01 | 0.1704575E-01 | 0.3396762E+00 | -0.4854304E+00 | -0.1457542E+00 |
| 132 | 2.781931 | -2.048656 | -1.526548 | 0.5811681E-01 | 0.2437196E+00 | 0.1605746E+00 | 0.2465428E+01 | 0.1531242E-01 | 0.6565631E-01 | -0.7038272E-01 | -0.4726415E-02 |
| 133 | 3.671326 | -0.841451 | -0.706847 | 0.1857281E+00 | 0.7109336E+00 | 0.1859879E+01 | 0.5860217E+01 | 0.3062405E-01 | 0.2920816E+00 | -0.4064299E+00 | -0.1143482E+00 |
| 134 | 3.608361 | -0.803899 | 0.739675 | 0.1629965E+00 | 0.6299344E+00 | 0.1409076E+01 | 0.5320450E+01 | 0.3030229E-01 | 0.2446363E+00 | -0.3317891E+00 | -0.8715274E-01 |
| 135 | 4.627323 | 0.101374 | 0.013689 | 0.2114321E+00 | 0.7700603E+00 | 0.2354728E+01 | 0.6714904E+01 | 0.8346023E-03 | 0.3437968E+00 | -0.4950784E+00 | -0.1512817E+00 |
| 136 | 3.325106 | 0.557848 | 0.721077 | 0.1095553E+00 | 0.4528640E+00 | 0.6299392E+00 | 0.3816815E+01 | 0.9380657E-02 | 0.1474981E+00 | -0.1817802E+00 | -0.3428210E-01 |
| 137 | -0.850424 | -0.639544 | 3.432131 | 0.2152763E+00 | 0.8501129E+00 | 0.2611586E+01 | 0.6268018E+01 | 0.4720973E-02 | 0.3637073E+00 | -0.5148864E+00 | -0.1511791E+00 |
| 139 | -0.851730 | -0.700787 | -0.009195 | 0.2053120E+00 | 0.5981721E+00 | 0.1716483E+01 | 0.8231474E+01 | 0.3674059E-02 | 0.3048552E+00 | -0.4601675E+00 | -0.1553122E+00 |
| 140 | 1.691157 | 2.759218 | 0.950021 | 0.1662510E+00 | 0.6758615E+00 | 0.1535983E+01 | 0.5125022E+01 | 0.1238603E-01 | 0.2569688E+00 | -0.3449722E+00 | -0.8800343E-01 |
| 141 | 1.630043 | 2.767100 | -0.855549 | 0.9304911E-01 | 0.4043670E+00 | 0.4801130E+00 | 0.3256051E+01 | 0.1025795E-01 | 0.1222545E+00 | -0.1434172E+00 | -0.2116273E-01 |
| 142 | 3.297732 | 0.544833 | -0.642415 | 0.1621926E+00 | 0.6666432E+00 | 0.1474185E+01 | 0.4986222E+01 | 0.1531459E-01 | 0.2496085E+00 | -0.3325562E+00 | -0.8294770E-01 |
| 143 | 1.548035 | -1.869803 | 0.848179 | 0.5267541E-01 | 0.1967959E+00 | 0.1057327E+00 | 0.2591852E+01 | 0.2575241E-01 | 0.5405206E-01 | -0.5890515E-01 | -0.4853089E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -2.371037 | 0.351169 | -0.087223 | 0.4741073E-02 | 0.1607165E-01 | 0.2489356E-03 | 0.5736942E+00 | -0.1756766E+01 | 0.3062784E-02 | -0.2107655E-02 | 0.9551288E-03 |
| 51 | -2.600770 | 2.052542 | -0.015192 | 0.1464200E-01 | 0.6255002E-01 | 0.3185716E-02 | 0.9654271E+00 | -0.1470653E+01 | 0.1294115E-01 | -0.1024479E-01 | 0.2696357E-02 |
| 53 | -0.306108 | 2.161918 | -1.741947 | 0.2042737E-01 | 0.7016960E-01 | 0.6415775E-02 | 0.1499057E+01 | -0.3103158E+01 | 0.1607778E-01 | -0.1461315E-01 | 0.1464625E-02 |
| 54 | -0.856964 | 1.688132 | -0.004597 | 0.6426877E-02 | 0.2373040E-01 | 0.4164059E-03 | 0.6451214E+00 | -0.1364838E+01 | 0.4592941E-02 | -0.3253282E-02 | 0.1339659E-02 |
| 58 | -0.019378 | 3.095101 | -0.217275 | 0.5346924E-02 | 0.2055501E-01 | 0.4485999E-03 | 0.5481113E+00 | -0.2124440E+01 | 0.3895270E-02 | -0.2651787E-02 | 0.1243483E-02 |
| 59 | -1.941312 | 0.401197 | 0.710730 | 0.5491704E-02 | 0.1928108E-01 | 0.3978884E-03 | 0.6109330E+00 | -0.2178161E+01 | 0.3704324E-02 | -0.2588378E-02 | 0.1115947E-02 |
| 60 | -2.040400 | 0.378496 | -0.668140 | 0.5161625E-02 | 0.1729100E-01 | 0.3485082E-03 | 0.6143801E+00 | -0.3097945E+01 | 0.3324469E-02 | -0.2326187E-02 | 0.9982814E-03 |
| 69 | -0.007515 | 2.138278 | 1.770554 | 0.2125429E-01 | 0.7699964E-01 | 0.8491658E-02 | 0.1459493E+01 | -0.5870968E+01 | 0.1751579E-01 | -0.1578167E-01 | 0.1734118E-02 |
| 70 | 0.687350 | -0.638292 | 1.484353 | 0.9471860E-02 | 0.3833947E-01 | 0.1151297E-02 | 0.7621244E+00 | -0.1423139E+01 | 0.7607389E-02 | -0.5629910E-02 | 0.1977479E-02 |
| 73 | -1.183700 | -0.933308 | 1.687722 | 0.5393711E-02 | 0.1894724E-01 | 0.4593099E-03 | 0.6033186E+00 | -0.4438701E+01 | 0.3634174E-02 | -0.2531538E-02 | 0.1102635E-02 |
| 75 | 0.700354 | 1.270772 | 2.312551 | 0.2456761E-01 | 0.9492594E-01 | 0.1291715E-01 | 0.1507185E+01 | -0.6208614E+01 | 0.2178228E-01 | -0.1983307E-01 | 0.1949206E-02 |
| 78 | 2.058644 | -0.064915 | -2.061864 | 0.3953497E-02 | 0.1513707E-01 | 0.2680201E-03 | 0.4499945E+00 | -0.4188225E+01 | 0.2806661E-02 | -0.1829055E-02 | 0.9776056E-03 |
| 85 | -0.901880 | 1.444134 | 2.257653 | 0.2527781E-01 | 0.9419242E-01 | 0.1010322E-01 | 0.1592807E+01 | -0.2133134E+01 | 0.2195000E-01 | -0.2035189E-01 | 0.1598105E-02 |
| 87 | -0.896427 | 1.368631 | -2.323973 | 0.2355429E-01 | 0.8577943E-01 | 0.1027637E-01 | 0.1554820E+01 | -0.4597253E+01 | 0.1985372E-01 | -0.1826258E-01 | 0.1591138E-02 |
| 88 | 1.567817 | 0.410555 | 0.843115 | 0.5544586E-02 | 0.2104033E-01 | 0.3247420E-03 | 0.5688650E+00 | -0.1357025E+01 | 0.4005434E-02 | -0.2750786E-02 | 0.1254648E-02 |
| 89 | -0.033036 | 2.052443 | -2.929481 | 0.1070513E-01 | 0.4143574E-01 | 0.1051037E-02 | 0.8647511E+00 | -0.1183392E+01 | 0.8398940E-02 | -0.6438945E-02 | 0.1959995E-02 |
| 90 | -0.019490 | 2.044034 | 2.940062 | 0.1150699E-01 | 0.5124499E-01 | 0.1553370E-02 | 0.7886744E+00 | -0.1157948E+01 | 0.1022482E-01 | -0.7638384E-02 | 0.2586432E-02 |
| 97 | 0.649385 | 1.618320 | -0.008163 | 0.6429182E-02 | 0.2474432E-01 | 0.4555963E-03 | 0.6190568E+00 | -0.1372241E+01 | 0.4762309E-02 | -0.3338538E-02 | 0.1423771E-02 |
| 100 | 1.501393 | 0.430493 | -0.794435 | 0.6252053E-02 | 0.2384459E-01 | 0.4370099E-03 | 0.6131889E+00 | -0.1405302E+01 | 0.4583317E-02 | -0.3205486E-02 | 0.1377831E-02 |
| 102 | 0.649718 | -0.692866 | -1.554720 | 0.8370769E-02 | 0.3166710E-01 | 0.8216694E-03 | 0.7509548E+00 | -0.1474739E+01 | 0.6268707E-02 | -0.4620639E-02 | 0.1648068E-02 |
| 107 | 0.474607 | 0.957131 | -2.601510 | 0.2127238E-01 | 0.7459439E-01 | 0.6728477E-02 | 0.1508691E+01 | -0.2444771E+01 | 0.1712156E-01 | -0.1559452E-01 | 0.1527037E-02 |
| 110 | 2.518877 | 1.768849 | 0.077351 | 0.1223539E-01 | 0.5975312E-01 | 0.2406057E-02 | 0.7492309E+00 | -0.1272403E+01 | 0.1182422E-01 | -0.8710167E-02 | 0.3114057E-02 |
| 117 | 2.190616 | -0.091739 | 2.058727 | 0.5234327E-02 | 0.2097164E-01 | 0.5397358E-03 | 0.5185000E+00 | -0.5050771E+01 | 0.3948349E-02 | -0.2653787E-02 | 0.1294562E-02 |
| 120 | 1.788882 | -2.325702 | -0.311840 | 0.2609390E-01 | 0.9808982E-01 | 0.1099460E-01 | 0.1612702E+01 | -0.2142239E+01 | 0.2293954E-01 | -0.2135662E-01 | 0.1582917E-02 |
| 121 | 2.342030 | -1.513090 | -0.826392 | 0.1987080E-01 | 0.7128464E-01 | 0.6023344E-02 | 0.1409212E+01 | -0.2361892E+01 | 0.1606641E-01 | -0.1431165E-01 | 0.1754756E-02 |
| 122 | 2.450597 | -1.190236 | 0.626033 | 0.2317189E-01 | 0.8885225E-01 | 0.1128808E-01 | 0.1460653E+01 | -0.6079648E+01 | 0.2021630E-01 | -0.1821955E-01 | 0.1996758E-02 |
| 131 | 3.059833 | -2.057816 | 0.016394 | 0.1142255E-01 | 0.5124295E-01 | 0.1668920E-02 | 0.7790837E+00 | -0.1214950E+01 | 0.1020393E-01 | -0.7597125E-02 | 0.2606807E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -1.760559 | 1.038688 | -0.000753 | 0.3906480E-02 | 0.1403932E-01 | 0.9461981E-04 | 0.4756016E+00 | -0.5870358E+00 | 0.2618099E-02 | -0.1726370E-02 | 0.8917296E-03 |
| 56 | 1.648125 | -0.052026 | -1.659553 | 0.3532375E-02 | 0.1413417E-01 | 0.9876601E-04 | 0.3994425E+00 | -0.1227344E+00 | 0.2590936E-02 | -0.1648330E-02 | 0.9426064E-03 |
| 74 | 1.492132 | 0.971428 | 0.068364 | 0.3635994E-02 | 0.1396408E-01 | 0.7404546E-04 | 0.4242673E+00 | -0.3205600E+00 | 0.2574200E-02 | -0.1657381E-02 | 0.9168188E-03 |
| 79 | -0.067879 | 2.234753 | -0.022125 | 0.3817437E-02 | 0.1502245E-01 | 0.8664672E-04 | 0.4277193E+00 | -0.3304722E+00 | 0.2771466E-02 | -0.1787320E-02 | 0.9841462E-03 |
| 80 | -0.027624 | 1.889355 | 2.698404 | 0.1126221E-01 | 0.4930417E-01 | 0.9768391E-03 | 0.7908643E+00 | -0.6989978E+00 | 0.9842066E-02 | -0.7358090E-02 | 0.2483976E-02 |
| 101 | 1.643842 | -0.005999 | 1.515681 | 0.3978736E-02 | 0.1639213E-01 | 0.1120215E-03 | 0.4199714E+00 | -0.1896952E+00 | 0.3018864E-02 | -0.1939696E-02 | 0.1079168E-02 |
| 104 | -0.048465 | 1.900792 | -2.730070 | 0.1055757E-01 | 0.4059433E-01 | 0.6962909E-03 | 0.8624910E+00 | -0.6664005E+00 | 0.8224564E-02 | -0.6300547E-02 | 0.1924017E-02 |
| 138 | 2.775784 | -1.901854 | -0.011720 | 0.1106382E-01 | 0.4897809E-01 | 0.9964420E-03 | 0.7728935E+00 | -0.5391382E+00 | 0.9740301E-02 | -0.7236079E-02 | 0.2504222E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 143 | 1 | 13 | 2.356665 | 2.358469 | 27 |
| 2 | 114 | 1 | 24 | 1.962191 | 1.962569 | 26 |
| 3 | 118 | 1 | 26 | 1.784273 | 1.784309 | 23 |
| 4 | 115 | 1 | 33 | 2.144274 | 2.144644 | 27 |
| 5 | 129 | 1 | 39 | 1.904996 | 1.905365 | 24 |
| 6 | 130 | 1 | 41 | 1.797498 | 1.797515 | 24 |
| 7 | 127 | 2 | 5 | 1.854487 | 1.854495 | 23 |
| 8 | 55 | 3 | 15 | 2.517692 | 2.519797 | 30 |
| 9 | 50 | 3 | 23 | 1.878528 | 1.878586 | 25 |
| 10 | 67 | 3 | 25 | 2.070168 | 2.070284 | 25 |
| 11 | 63 | 3 | 34 | 1.982914 | 1.983128 | 26 |
| 12 | 81 | 3 | 40 | 2.116867 | 2.117132 | 28 |
| 13 | 62 | 3 | 43 | 1.849551 | 1.849560 | 25 |
| 14 | 108 | 4 | 16 | 2.574949 | 2.576398 | 29 |
| 15 | 126 | 4 | 22 | 1.899503 | 1.899956 | 25 |
| 16 | 140 | 4 | 27 | 1.878742 | 1.879089 | 25 |
| 17 | 111 | 4 | 35 | 1.910762 | 1.911263 | 25 |
| 18 | 112 | 4 | 38 | 1.959709 | 1.960078 | 25 |
| 19 | 123 | 4 | 44 | 1.790116 | 1.790122 | 25 |
| 20 | 113 | 5 | 13 | 2.421547 | 2.423585 | 27 |
| 21 | 99 | 5 | 18 | 1.945951 | 1.946138 | 25 |
| 22 | 119 | 5 | 28 | 1.830206 | 1.830219 | 24 |
| 23 | 132 | 5 | 29 | 2.297305 | 2.297603 | 27 |
| 24 | 128 | 5 | 39 | 2.106763 | 2.106998 | 27 |
| 25 | 124 | 6 | 8 | 1.844892 | 1.844901 | 23 |
| 26 | 109 | 6 | 15 | 2.496566 | 2.498712 | 29 |
| 27 | 125 | 6 | 20 | 2.063653 | 2.063874 | 24 |
| 28 | 141 | 6 | 27 | 2.097506 | 2.097760 | 26 |
| 29 | 116 | 6 | 31 | 1.902721 | 1.902882 | 24 |
| 30 | 105 | 6 | 40 | 1.930378 | 1.930573 | 25 |
| 31 | 64 | 7 | 9 | 1.834141 | 1.834145 | 28 |
| 32 | 86 | 7 | 16 | 2.470308 | 2.472316 | 29 |
| 33 | 57 | 7 | 19 | 2.013677 | 2.014038 | 28 |
| 34 | 68 | 7 | 25 | 1.916249 | 1.916559 | 25 |
| 35 | 65 | 7 | 32 | 2.079985 | 2.080211 | 28 |
| 36 | 82 | 7 | 38 | 2.021214 | 2.021454 | 26 |
| 37 | 98 | 10 | 16 | 2.337392 | 2.338954 | 29 |
| 38 | 137 | 10 | 17 | 1.783318 | 1.783360 | 24 |
| 39 | 77 | 10 | 24 | 1.955256 | 1.955634 | 25 |
| 40 | 84 | 10 | 32 | 1.928210 | 1.928610 | 25 |
| 41 | 91 | 10 | 35 | 2.129582 | 2.129913 | 27 |
| 42 | 95 | 10 | 37 | 1.798316 | 1.798332 | 26 |
| 43 | 72 | 11 | 13 | 2.599357 | 2.600739 | 29 |
| 44 | 142 | 11 | 20 | 1.886445 | 1.886818 | 23 |
| 45 | 136 | 11 | 22 | 2.041101 | 2.041419 | 26 |
| 46 | 133 | 11 | 29 | 1.843243 | 1.843455 | 23 |
| 47 | 134 | 11 | 33 | 1.894535 | 1.894993 | 26 |
| 48 | 135 | 11 | 42 | 1.791904 | 1.791919 | 25 |
| 49 | 96 | 12 | 15 | 2.455836 | 2.457998 | 29 |
| 50 | 103 | 12 | 18 | 2.020830 | 2.020940 | 27 |
| 51 | 71 | 12 | 21 | 1.840498 | 1.840508 | 25 |
| 52 | 92 | 12 | 30 | 1.858361 | 1.858370 | 23 |
| 53 | 106 | 12 | 31 | 2.217873 | 2.218098 | 26 |
| 54 | 83 | 12 | 34 | 2.037025 | 2.037217 | 27 |
| 55 | 76 | 13 | 36 | 1.778476 | 1.778500 | 24 |
| 56 | 66 | 14 | 17 | 3.322179 | 3.373361 | 37 |
| 57 | 61 | 14 | 19 | 3.349391 | 3.382619 | 37 |
| 58 | 46 | 14 | 23 | 3.409548 | 3.454596 | 37 |
| 59 | 139 | 14 | 36 | 1.650661 | 1.650667 | 23 |
| 60 | 93 | 15 | 36 | 1.748144 | 1.748168 | 24 |
| 61 | 94 | 16 | 36 | 1.775239 | 1.775258 | 24 |
| 62 | 48 | 19 | 45 | 1.024889 | 1.024955 | 20 |
| 63 | 47 | 23 | 45 | 1.649764 | 1.650875 | 28 |
Timing
| Factor | |
|---|---|
| Cpu | 148470.01 |
| System | 320.12 |
| Elapsed | 149717.74 |
Report data
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