GENERAL INFO
| Title: | /AsTaW As01Ta01W08O34-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114723 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO34TaW8 |
| 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: | -9 |
| 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 | 1.21 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.03 |
| Elapsed | 2.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.75 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.03 |
| Elapsed | 2.09 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.06 |
| Elapsed | 2.80 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -310.1528 | eV |
| Kinetic Energy | 357.8012 | eV |
| Coulomb (Steric+OrbInt) Energy | 19.8190 | eV |
| XC Energy | -367.7222 | eV |
| Solvation | -101.0186 | eV |
| Total Bonding Energy | -401.2734 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000054045 |
| Orthogonalized Fragments: | 0.00036718800504 |
| SCF: | 0.00027659342128 |
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 |
|---|---|---|---|
| -29.60494977 | -10.26738752 | 1.01129240 | 31.35115643 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 24.94494529 | 66.84404256 | -0.43339654 | 9.64592224 | 2.28579303 | -34.59086753 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.272987 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.028 | 41.005 | 203.936 | 293.969 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 107.676 | 109.454 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 186.637 | 192.598 | |
| G (kJ.mol-1 // kcal.mol-1) | -38623.3 // -9231.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.879349 | -2.645856 | 1.715147 |
| W | -1.812511 | 2.475880 | -1.884511 |
| W | 1.794519 | 2.523994 | 1.889429 |
| W | 1.870103 | -2.653079 | -1.718816 |
| W | 1.709247 | 2.547457 | -1.884069 |
| W | -1.694765 | 2.608072 | 1.893054 |
| W | -0.107965 | -0.014333 | 3.539338 |
| W | -0.086027 | -0.012097 | -3.570724 |
| O | 2.694908 | -3.738706 | -2.857067 |
| O | 2.774144 | 3.829287 | -2.473067 |
| O | -2.722824 | 3.884669 | 2.540964 |
| O | 1.279574 | -1.120926 | -0.003126 |
| O | -1.620069 | -1.190437 | 0.010960 |
| O | -0.126928 | 0.825354 | -1.386796 |
| O | -0.092758 | 0.837967 | 1.374487 |
| O | -1.448337 | -1.129030 | 3.264242 |
| O | 1.283991 | -1.186767 | -2.929120 |
| O | -3.067062 | 1.302072 | 1.356303 |
| O | 2.953090 | 1.249623 | -1.287076 |
| O | -1.431816 | -1.128475 | -3.317801 |
| O | 3.049223 | 1.258067 | 1.375188 |
| O | -3.074378 | 1.301524 | -1.360665 |
| O | 1.278857 | -1.178004 | 2.930157 |
| O | -1.632119 | 3.024192 | 0.014608 |
| O | 0.243384 | -3.338548 | 1.680697 |
| O | 1.579170 | 3.010142 | 0.042410 |
| O | 0.232914 | -3.339207 | -1.673984 |
| O | 3.536819 | -1.476687 | -1.419825 |
| O | 0.161058 | -0.108249 | -5.326484 |
| O | 1.371552 | 1.560094 | -3.436824 |
| O | -1.388928 | 1.572505 | 3.474189 |
| O | 3.526856 | -1.461327 | 1.404437 |
| O | -1.329645 | 1.575912 | -3.521520 |
| O | 1.321385 | 1.575938 | 3.441694 |
| O | 0.101300 | -0.101777 | 5.301130 |
| O | 0.005325 | 3.446539 | 2.112035 |
| O | 2.388521 | -3.467547 | -0.000882 |
| O | 0.001778 | 3.405457 | -2.050226 |
| O | 2.712494 | -3.721340 | 2.856827 |
| O | 5.456625 | 0.216052 | -0.034838 |
| O | -2.763118 | 3.818102 | -2.540607 |
| O | 2.812577 | 3.822723 | 2.518256 |
| Ta | 3.683228 | -0.154330 | -0.020399 |
| As | -0.259563 | -0.267617 | -0.000874 |
| H | -3.067877 | 1.155217 | 0.361851 |
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 | 1.879349 | -2.645856 | 1.715147 | 0.4361414E+07 |
| 2 | -1.812511 | 2.475880 | -1.884511 | 0.4361415E+07 |
| 3 | 1.794519 | 2.523994 | 1.889429 | 0.4361415E+07 |
| 4 | 1.870103 | -2.653079 | -1.718816 | 0.4361414E+07 |
| 5 | 1.709247 | 2.547457 | -1.884069 | 0.4361415E+07 |
| 6 | -1.694765 | 2.608072 | 1.893054 | 0.4361415E+07 |
| 7 | -0.107965 | -0.014333 | 3.539338 | 0.4361415E+07 |
| 8 | -0.086027 | -0.012097 | -3.570724 | 0.4361415E+07 |
| 9 | 2.694908 | -3.738706 | -2.857067 | 0.3191540E+03 |
| 10 | 2.774144 | 3.829287 | -2.473067 | 0.3191711E+03 |
| 11 | -2.722824 | 3.884669 | 2.540964 | 0.3191986E+03 |
| 12 | 1.279574 | -1.120926 | -0.003126 | 0.3190061E+03 |
| 13 | -1.620069 | -1.190437 | 0.010960 | 0.3192387E+03 |
| 14 | -0.126928 | 0.825354 | -1.386796 | 0.3190153E+03 |
| 15 | -0.092758 | 0.837967 | 1.374487 | 0.3190161E+03 |
| 16 | -1.448337 | -1.129030 | 3.264242 | 0.3192367E+03 |
| 17 | 1.283991 | -1.186767 | -2.929120 | 0.3188137E+03 |
| 18 | -3.067062 | 1.302072 | 1.356303 | 0.3187023E+03 |
| 19 | 2.953090 | 1.249623 | -1.287076 | 0.3188513E+03 |
| 20 | -1.431816 | -1.128475 | -3.317801 | 0.3192270E+03 |
| 21 | 3.049223 | 1.258067 | 1.375188 | 0.3188937E+03 |
| 22 | -3.074378 | 1.301524 | -1.360665 | 0.3191498E+03 |
| 23 | 1.278857 | -1.178004 | 2.930157 | 0.3188162E+03 |
| 24 | -1.632119 | 3.024192 | 0.014608 | 0.3188463E+03 |
| 25 | 0.243384 | -3.338548 | 1.680697 | 0.3192166E+03 |
| 26 | 1.579170 | 3.010142 | 0.042410 | 0.3188617E+03 |
| 27 | 0.232914 | -3.339207 | -1.673984 | 0.3192178E+03 |
| 28 | 3.536819 | -1.476687 | -1.419825 | 0.3188911E+03 |
| 29 | 0.161058 | -0.108249 | -5.326484 | 0.3191597E+03 |
| 30 | 1.371552 | 1.560094 | -3.436824 | 0.3189675E+03 |
| 31 | -1.388928 | 1.572505 | 3.474189 | 0.3189159E+03 |
| 32 | 3.526856 | -1.461327 | 1.404437 | 0.3188891E+03 |
| 33 | -1.329645 | 1.575912 | -3.521520 | 0.3188930E+03 |
| 34 | 1.321385 | 1.575938 | 3.441694 | 0.3189647E+03 |
| 35 | 0.101300 | -0.101777 | 5.301130 | 0.3191598E+03 |
| 36 | 0.005325 | 3.446539 | 2.112035 | 0.3189263E+03 |
| 37 | 2.388521 | -3.467547 | -0.000882 | 0.3188716E+03 |
| 38 | 0.001778 | 3.405457 | -2.050226 | 0.3189263E+03 |
| 39 | 2.712494 | -3.721340 | 2.856827 | 0.3191545E+03 |
| 40 | 5.456625 | 0.216052 | -0.034838 | 0.3190535E+03 |
| 41 | -2.763118 | 3.818102 | -2.540607 | 0.3191724E+03 |
| 42 | 2.812577 | 3.822723 | 2.518256 | 0.3191794E+03 |
| 43 | 3.683228 | -0.154330 | -0.020399 | 0.3882647E+07 |
| 44 | -0.259563 | -0.267617 | -0.000874 | 0.4276111E+05 |
| 45 | -3.067877 | 1.155217 | 0.361851 | 0.4354095E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -2.208744 | 0.201876 | -0.625406 | 0.7045700E-02 | 0.2502814E-01 | 0.9707517E-03 | 0.7129485E+00 | 0.5812166E+00 | 0.4914848E-02 | -0.3572660E-02 | 0.1342188E-02 |
| 48 | -3.065975 | 1.223533 | -0.213028 | 0.4258255E-01 | 0.1194992E+00 | 0.7354294E-01 | 0.2994338E+01 | 0.6334609E-02 | 0.3482575E-01 | -0.3977669E-01 | -0.4950944E-02 |
| 49 | -3.066864 | 1.189329 | 0.585342 | 0.3106673E+00 | -0.1538369E+01 | 0.5275234E+01 | -0.6383300E+01 | 0.5596570E-02 | 0.1527665E+00 | -0.6901252E+00 | -0.5373587E+00 |
| 50 | -2.255532 | 0.183424 | 0.561807 | 0.7544811E-02 | 0.2777042E-01 | 0.1221631E-02 | 0.7201861E+00 | 0.1639933E+00 | 0.5461731E-02 | -0.3980857E-02 | 0.1480874E-02 |
| 54 | -1.712337 | 2.753341 | -0.876024 | 0.1256771E+00 | 0.5154096E+00 | 0.8512838E+00 | 0.4215871E+01 | 0.1193062E-01 | 0.1764391E+00 | -0.2240258E+00 | -0.4758672E-01 |
| 55 | -2.486556 | 1.842796 | -1.596762 | 0.2064230E+00 | 0.8043408E+00 | 0.2352272E+01 | 0.6176889E+01 | 0.2136955E-01 | 0.3410703E+00 | -0.4810553E+00 | -0.1399851E+00 |
| 57 | -2.410359 | 1.915457 | 1.587815 | 0.1368976E+00 | 0.5185962E+00 | 0.9540972E+00 | 0.4831812E+01 | 0.1087717E+00 | 0.1908394E+00 | -0.2520297E+00 | -0.6119030E-01 |
| 60 | -2.324513 | 3.199392 | -2.238886 | 0.2232235E+00 | 0.8290792E+00 | 0.2689896E+01 | 0.6827321E+01 | 0.1392655E-01 | 0.3740295E+00 | -0.5407891E+00 | -0.1667597E+00 |
| 61 | -2.249194 | 3.296455 | 2.243066 | 0.2280994E+00 | 0.8413510E+00 | 0.2801460E+01 | 0.6974444E+01 | 0.3343370E-02 | 0.3847233E+00 | -0.5591088E+00 | -0.1743855E+00 |
| 63 | -0.846326 | 2.952768 | -1.964141 | 0.1109255E+00 | 0.4474487E+00 | 0.6271193E+00 | 0.3943865E+01 | 0.1740147E-01 | 0.1481030E+00 | -0.1843438E+00 | -0.3624083E-01 |
| 71 | -0.736606 | 0.829545 | -3.526263 | 0.1190637E+00 | 0.4577198E+00 | 0.7091236E+00 | 0.4338231E+01 | 0.3235013E-01 | 0.1590239E+00 | -0.2036179E+00 | -0.4459395E-01 |
| 74 | -0.775675 | 0.826047 | 3.487345 | 0.1125491E+00 | 0.4316481E+00 | 0.6254923E+00 | 0.4188452E+01 | 0.2626584E-01 | 0.1472721E+00 | -0.1866321E+00 | -0.3936005E-01 |
| 76 | -0.955668 | 1.617658 | -1.605676 | 0.4634176E-01 | 0.1752789E+00 | 0.7878864E-01 | 0.2350559E+01 | 0.1047874E-01 | 0.4637995E-01 | -0.4894018E-01 | -0.2560233E-02 |
| 77 | -0.884214 | 1.687221 | 1.605854 | 0.4308911E-01 | 0.1618741E+00 | 0.6528459E-01 | 0.2254491E+01 | 0.2847157E-01 | 0.4218499E-01 | -0.4390147E-01 | -0.1716477E-02 |
| 79 | -0.025961 | 2.983907 | 0.075899 | 0.5984946E-02 | 0.2426972E-01 | 0.8268155E-03 | 0.5601644E+00 | 0.3770269E+01 | 0.4611413E-02 | -0.3155396E-02 | 0.1456017E-02 |
| 80 | 0.478764 | -0.680574 | -0.002234 | 0.1623934E+00 | 0.3837430E+00 | 0.8758356E+00 | 0.8680008E+01 | 0.1987293E-02 | 0.2027444E+00 | -0.3095530E+00 | -0.1068086E+00 |
| 84 | 0.047541 | -0.061760 | -4.517077 | 0.2205138E+00 | 0.8239844E+00 | 0.2633155E+01 | 0.6731119E+01 | 0.1876743E-01 | 0.3684281E+00 | -0.5308601E+00 | -0.1624320E+00 |
| 85 | -0.107859 | 0.395762 | -2.431120 | 0.5504206E-01 | 0.2082975E+00 | 0.1195298E+00 | 0.2634835E+01 | 0.1979381E-01 | 0.5758416E-01 | -0.6309394E-01 | -0.5509776E-02 |
| 86 | -0.196641 | 0.256011 | -0.667636 | 0.1588083E+00 | 0.3699336E+00 | 0.8242309E+00 | 0.8675170E+01 | 0.3163401E-02 | 0.1953738E+00 | -0.2982642E+00 | -0.1028904E+00 |
| 87 | -0.180838 | 0.262560 | 0.660590 | 0.1579795E+00 | 0.3654330E+00 | 0.8082252E+00 | 0.8705763E+01 | 0.4971839E-02 | 0.1934627E+00 | -0.2955671E+00 | -0.1021045E+00 |
| 88 | -0.101792 | 0.401855 | 2.409167 | 0.5696327E-01 | 0.2144443E+00 | 0.1288591E+00 | 0.2709922E+01 | 0.2080641E-01 | 0.5995437E-01 | -0.6629765E-01 | -0.6343281E-02 |
| 89 | 0.005218 | -0.059005 | 4.488937 | 0.2201556E+00 | 0.8238206E+00 | 0.2626933E+01 | 0.6714239E+01 | 0.1972507E-01 | 0.3677755E+00 | -0.5295958E+00 | -0.1618203E+00 |
| 90 | 0.675916 | 0.815494 | -3.483064 | 0.8606881E-01 | 0.3463361E+00 | 0.3549191E+00 | 0.3338298E+01 | 0.2059258E-01 | 0.1058966E+00 | -0.1252091E+00 | -0.1931253E-01 |
| 93 | 0.634693 | -0.640058 | -3.215570 | 0.1491094E+00 | 0.6163207E+00 | 0.1239026E+01 | 0.4687936E+01 | 0.1380354E-01 | 0.2231064E+00 | -0.2921327E+00 | -0.6902627E-01 |
| 95 | 0.621884 | -0.637158 | 3.201318 | 0.1512211E+00 | 0.6233056E+00 | 0.1273677E+01 | 0.4745326E+01 | 0.1649677E-01 | 0.2271255E+00 | -0.2984245E+00 | -0.7129905E-01 |
| 97 | 0.792474 | 2.989804 | -1.963490 | 0.1525590E+00 | 0.6028876E+00 | 0.1246418E+01 | 0.4978594E+01 | 0.3098579E-01 | 0.2255451E+00 | -0.3003683E+00 | -0.7482322E-01 |
| 98 | 0.842160 | 2.996789 | 1.998687 | 0.1159176E+00 | 0.4634519E+00 | 0.6910318E+00 | 0.4097551E+01 | 0.1073343E-01 | 0.1563677E+00 | -0.1968725E+00 | -0.4050474E-01 |
| 99 | 2.740697 | -2.021125 | -1.549854 | 0.1069213E+00 | 0.4336396E+00 | 0.5758720E+00 | 0.3827585E+01 | 0.8198745E-02 | 0.1414313E+00 | -0.1744527E+00 | -0.3302139E-01 |
| 100 | 1.542162 | -1.854895 | -0.845246 | 0.5017913E-01 | 0.1923665E+00 | 0.9727548E-01 | 0.2445432E+01 | 0.2019835E-01 | 0.5166189E-01 | -0.5523215E-01 | -0.3570260E-02 |
| 103 | 0.771530 | 1.657744 | -1.617983 | 0.3215622E-01 | 0.1191348E+00 | 0.3118036E-01 | 0.1880830E+01 | 0.4185947E-01 | 0.2919215E-01 | -0.2860059E-01 | 0.5915535E-03 |
| 104 | 0.832223 | 1.650056 | 1.619053 | 0.3112296E-01 | 0.1134155E+00 | 0.2821238E-01 | 0.1871008E+01 | 0.1303864E+00 | 0.2774430E-01 | -0.2713473E-01 | 0.6095716E-03 |
| 105 | 0.986948 | -3.020028 | -1.691565 | 0.2200140E+00 | 0.8717985E+00 | 0.2731908E+01 | 0.6337932E+01 | 0.1269727E-01 | 0.3755247E+00 | -0.5330998E+00 | -0.1575751E+00 |
| 106 | 0.996833 | -3.016121 | 1.693419 | 0.2193635E+00 | 0.8704990E+00 | 0.2716473E+01 | 0.6316146E+01 | 0.1297917E-01 | 0.3741748E+00 | -0.5307248E+00 | -0.1565500E+00 |
| 108 | 1.677957 | 2.767122 | 0.901784 | 0.1475260E+00 | 0.6120407E+00 | 0.1211521E+01 | 0.4637465E+01 | 0.1088970E-01 | 0.2202700E+00 | -0.2875299E+00 | -0.6725984E-01 |
| 111 | 1.528503 | 2.008741 | 2.708891 | 0.1693309E+00 | 0.6533335E+00 | 0.1530356E+01 | 0.5466447E+01 | 0.3760665E-01 | 0.2576978E+00 | -0.3520622E+00 | -0.9436443E-01 |
| 112 | 1.518350 | 2.010061 | -2.705037 | 0.1728195E+00 | 0.6652700E+00 | 0.1600495E+01 | 0.5553967E+01 | 0.3777321E-01 | 0.2648320E+00 | -0.3633465E+00 | -0.9851448E-01 |
| 113 | 2.363391 | 1.850747 | -1.554701 | 0.1586090E+00 | 0.6578317E+00 | 0.1421309E+01 | 0.4868310E+01 | 0.1468625E-01 | 0.2430773E+00 | -0.3216967E+00 | -0.7861939E-01 |
| 115 | 1.638676 | 2.777309 | -0.859388 | 0.1253137E+00 | 0.5194478E+00 | 0.8503145E+00 | 0.4162962E+01 | 0.1667259E-01 | 0.1766764E+00 | -0.2234908E+00 | -0.4681440E-01 |
| 116 | 2.315377 | -3.237928 | -2.331427 | 0.2201529E+00 | 0.8213231E+00 | 0.2621437E+01 | 0.6734517E+01 | 0.2181094E-01 | 0.3673544E+00 | -0.5293781E+00 | -0.1620237E+00 |
| 117 | 2.138567 | -3.069176 | -0.800231 | 0.1337153E+00 | 0.5120883E+00 | 0.9116208E+00 | 0.4705112E+01 | 0.4432970E-01 | 0.1857411E+00 | -0.2434601E+00 | -0.5771901E-01 |
| 118 | 2.142738 | -3.066073 | 0.797607 | 0.1341251E+00 | 0.5127307E+00 | 0.9165290E+00 | 0.4723246E+01 | 0.4389130E-01 | 0.1863615E+00 | -0.2445404E+00 | -0.5817884E-01 |
| 119 | 2.329091 | -3.225223 | 2.329612 | 0.2201841E+00 | 0.8215748E+00 | 0.2622718E+01 | 0.6734044E+01 | 0.2231444E-01 | 0.3674508E+00 | -0.5295080E+00 | -0.1620571E+00 |
| 121 | 2.740174 | -2.009364 | 1.539998 | 0.1093344E+00 | 0.4443600E+00 | 0.6061544E+00 | 0.3876796E+01 | 0.1212522E-01 | 0.1458389E+00 | -0.1805878E+00 | -0.3474887E-01 |
| 123 | 2.436949 | -0.629732 | -0.010014 | 0.2930247E-01 | 0.1173567E+00 | 0.2982073E-01 | 0.1635356E+01 | 0.5148109E-01 | 0.2755612E-01 | -0.2577306E-01 | 0.1783058E-02 |
| 124 | 2.343457 | 3.224723 | 2.229169 | 0.2263156E+00 | 0.8190090E+00 | 0.2711591E+01 | 0.7071562E+01 | 0.3425248E-02 | 0.3778212E+00 | -0.5508901E+00 | -0.1730689E+00 |
| 125 | 1.546178 | -1.851274 | 0.840564 | 0.5020444E-01 | 0.1926716E+00 | 0.9746931E-01 | 0.2443612E+01 | 0.2163425E-01 | 0.5172922E-01 | -0.5529053E-01 | -0.3561310E-02 |
| 126 | 3.288360 | 0.590052 | -0.684048 | 0.1106771E+00 | 0.4838926E+00 | 0.7065934E+00 | 0.3633239E+01 | 0.1679262E-01 | 0.1539028E+00 | -0.1868325E+00 | -0.3292969E-01 |
| 127 | 3.341820 | 0.592816 | 0.709979 | 0.9540086E-01 | 0.4197553E+00 | 0.5164572E+00 | 0.3269922E+01 | 0.1853636E-01 | 0.1271495E+00 | -0.1493602E+00 | -0.2221069E-01 |
| 128 | 4.635042 | 0.043347 | -0.028196 | 0.2008001E+00 | 0.7505485E+00 | 0.2155490E+01 | 0.6321802E+01 | 0.4698048E-03 | 0.3227922E+00 | -0.4579473E+00 | -0.1351551E+00 |
| 130 | -1.663566 | 2.810176 | 0.888670 | 0.1459165E+00 | 0.6071093E+00 | 0.1185033E+01 | 0.4590433E+01 | 0.1848990E-01 | 0.2173055E+00 | -0.2828337E+00 | -0.6552816E-01 |
| 131 | -1.543319 | 1.987236 | -2.744730 | 0.1481990E+00 | 0.5746154E+00 | 0.1154943E+01 | 0.4977117E+01 | 0.5658856E-01 | 0.2149329E+00 | -0.2862119E+00 | -0.7127905E-01 |
| 132 | -1.521919 | 2.043655 | 2.723871 | 0.1537639E+00 | 0.6056593E+00 | 0.1265305E+01 | 0.5021212E+01 | 0.6298675E-01 | 0.2276575E+00 | -0.3039003E+00 | -0.7624271E-01 |
| 133 | 0.639601 | 0.822849 | 3.471085 | 0.8784599E-01 | 0.3540768E+00 | 0.3725620E+00 | 0.3378460E+01 | 0.2328605E-01 | 0.1088559E+00 | -0.1291926E+00 | -0.2033671E-01 |
| 134 | -0.813525 | -0.611597 | -3.432540 | 0.2251190E+00 | 0.8767440E+00 | 0.2840860E+01 | 0.6547779E+01 | 0.7767370E-02 | 0.3853209E+00 | -0.5514558E+00 | -0.1661349E+00 |
| 135 | 1.550212 | -1.873532 | -2.349686 | 0.1235333E+00 | 0.5062334E+00 | 0.8196815E+00 | 0.4170960E+01 | 0.4844066E-02 | 0.1723505E+00 | -0.2181427E+00 | -0.4579218E-01 |
| 136 | 1.551945 | -1.866105 | 2.347998 | 0.1209787E+00 | 0.4954757E+00 | 0.7823337E+00 | 0.4115654E+01 | 0.4642072E-02 | 0.1675462E+00 | -0.2112235E+00 | -0.4367730E-01 |
| 137 | 2.457329 | 1.842610 | 1.603564 | 0.1755553E+00 | 0.7199794E+00 | 0.1753875E+01 | 0.5268049E+01 | 0.1989486E-01 | 0.2780335E+00 | -0.3760722E+00 | -0.9803866E-01 |
| 138 | 2.283283 | 3.238873 | -2.202332 | 0.2253901E+00 | 0.8166898E+00 | 0.2691076E+01 | 0.7043376E+01 | 0.1821971E-02 | 0.3757922E+00 | -0.5474119E+00 | -0.1716197E+00 |
| 139 | 3.593232 | -0.857942 | -0.762448 | 0.1465097E+00 | 0.5877834E+00 | 0.1183210E+01 | 0.4773533E+01 | 0.2717491E-01 | 0.2148724E+00 | -0.2827989E+00 | -0.6792653E-01 |
| 140 | 3.587371 | -0.848715 | 0.735451 | 0.1433897E+00 | 0.5748699E+00 | 0.1127392E+01 | 0.4708764E+01 | 0.2136865E-01 | 0.2086003E+00 | -0.2734831E+00 | -0.6488279E-01 |
| 141 | -0.922878 | -0.717704 | 0.005013 | 0.2082928E+00 | 0.6083262E+00 | 0.1758089E+01 | 0.8290873E+01 | 0.8732032E-03 | 0.3115358E+00 | -0.4709901E+00 | -0.1594543E+00 |
| 142 | -0.832933 | -0.612604 | 3.389251 | 0.2261025E+00 | 0.8836648E+00 | 0.2876509E+01 | 0.6543867E+01 | 0.8445797E-02 | 0.3882185E+00 | -0.5555208E+00 | -0.1673023E+00 |
| 143 | -0.781185 | 3.039975 | 2.002925 | 0.1555238E+00 | 0.6260935E+00 | 0.1319372E+01 | 0.4950345E+01 | 0.5272568E-01 | 0.2334897E+00 | -0.3104560E+00 | -0.7696632E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.911335 | 0.377711 | -0.712274 | 0.6852800E-02 | 0.2457477E-01 | 0.6630169E-03 | 0.6932723E+00 | -0.2277096E+01 | 0.4805670E-02 | -0.3467648E-02 | 0.1338022E-02 |
| 52 | 0.624125 | 1.613106 | -0.021220 | 0.6248648E-02 | 0.2437376E-01 | 0.4301595E-03 | 0.5993318E+00 | -0.1346228E+01 | 0.4670959E-02 | -0.3248478E-02 | 0.1422481E-02 |
| 53 | -1.831294 | 0.441109 | 0.730946 | 0.6922309E-02 | 0.2543290E-01 | 0.6458839E-03 | 0.6812433E+00 | -0.1855684E+01 | 0.4960732E-02 | -0.3563241E-02 | 0.1397492E-02 |
| 56 | -2.529992 | 1.878870 | -0.037125 | 0.1485418E-01 | 0.6908896E-01 | 0.3738902E-02 | 0.8952670E+00 | -0.1426084E+01 | 0.1409204E-01 | -0.1091183E-01 | 0.3180202E-02 |
| 58 | -0.025777 | 2.999754 | -0.205067 | 0.5917336E-02 | 0.2451940E-01 | 0.6750333E-03 | 0.5440604E+00 | -0.2539731E+01 | 0.4642401E-02 | -0.3154953E-02 | 0.1487449E-02 |
| 59 | -0.008742 | 2.035505 | -2.863742 | 0.1199509E-01 | 0.5590341E-01 | 0.1852331E-02 | 0.7747844E+00 | -0.1158908E+01 | 0.1112195E-01 | -0.8268042E-02 | 0.2853905E-02 |
| 62 | -0.755277 | 1.182464 | -2.415024 | 0.2903931E-01 | 0.1167259E+00 | 0.1980245E-01 | 0.1619656E+01 | -0.6966406E+01 | 0.2733165E-01 | -0.2548182E-01 | 0.1849833E-02 |
| 64 | -0.829034 | 1.583861 | -0.001078 | 0.7522688E-02 | 0.2962275E-01 | 0.6432146E-03 | 0.6718560E+00 | -0.1355499E+01 | 0.5766385E-02 | -0.4127081E-02 | 0.1639303E-02 |
| 65 | 1.519904 | 0.427338 | -0.822487 | 0.5902587E-02 | 0.2244007E-01 | 0.3737138E-03 | 0.5920062E+00 | -0.1370408E+01 | 0.4293540E-02 | -0.2977061E-02 | 0.1316478E-02 |
| 66 | 1.597046 | 0.428096 | 0.839509 | 0.5345011E-02 | 0.1991489E-01 | 0.2893972E-03 | 0.5653921E+00 | -0.1353351E+01 | 0.3788303E-02 | -0.2597884E-02 | 0.1190419E-02 |
| 67 | 2.118858 | -0.013150 | -2.055157 | 0.4571538E-02 | 0.1818149E-01 | 0.4019264E-03 | 0.4772590E+00 | -0.5264353E+01 | 0.3391802E-02 | -0.2238231E-02 | 0.1153571E-02 |
| 70 | -0.025852 | 2.049554 | 2.871594 | 0.1215354E-01 | 0.5667678E-01 | 0.1935433E-02 | 0.7811109E+00 | -0.1173363E+01 | 0.1129075E-01 | -0.8412303E-02 | 0.2878446E-02 |
| 72 | 0.073728 | 2.075801 | -1.700230 | 0.2370475E-01 | 0.9062355E-01 | 0.1150893E-01 | 0.1487412E+01 | -0.4900514E+01 | 0.2072036E-01 | -0.1878484E-01 | 0.1935524E-02 |
| 75 | 0.721744 | -0.662356 | 1.524200 | 0.8836131E-02 | 0.3528821E-01 | 0.9431248E-03 | 0.7374860E+00 | -0.1387685E+01 | 0.6965724E-02 | -0.5109397E-02 | 0.1856327E-02 |
| 78 | -0.765278 | 1.223171 | 2.372650 | 0.2841364E-01 | 0.1139820E+00 | 0.1879889E-01 | 0.1599515E+01 | -0.6524675E+01 | 0.2659349E-01 | -0.2469149E-01 | 0.1902001E-02 |
| 81 | 0.710853 | -0.660820 | -1.532396 | 0.8735828E-02 | 0.3497012E-01 | 0.9297221E-03 | 0.7301680E+00 | -0.1392035E+01 | 0.6892273E-02 | -0.5042015E-02 | 0.1850257E-02 |
| 91 | -0.025495 | 2.985938 | 0.227233 | 0.5972164E-02 | 0.2480521E-01 | 0.7418389E-03 | 0.5461222E+00 | -0.3933024E+01 | 0.4698647E-02 | -0.3195991E-02 | 0.1502656E-02 |
| 92 | 0.208481 | 2.095076 | 1.720947 | 0.2181747E-01 | 0.7963878E-01 | 0.7865392E-02 | 0.1473995E+01 | -0.2680002E+01 | 0.1816426E-01 | -0.1641883E-01 | 0.1745433E-02 |
| 96 | 1.782340 | -2.287854 | -0.002543 | 0.2799816E-01 | 0.1095904E+00 | 0.1703829E-01 | 0.1623266E+01 | -0.5173217E+01 | 0.2567734E-01 | -0.2395707E-01 | 0.1720269E-02 |
| 101 | 0.649269 | 1.219938 | -2.341376 | 0.2451037E-01 | 0.9587778E-01 | 0.1332217E-01 | 0.1486431E+01 | -0.7345919E+01 | 0.2191779E-01 | -0.1986613E-01 | 0.2051659E-02 |
| 102 | 0.708270 | 1.313123 | 2.257789 | 0.2527028E-01 | 0.9749294E-01 | 0.1369651E-01 | 0.1538120E+01 | -0.6610380E+01 | 0.2249698E-01 | -0.2062073E-01 | 0.1876252E-02 |
| 107 | 2.168962 | -0.009383 | 2.091437 | 0.4471895E-02 | 0.1774563E-01 | 0.3769621E-03 | 0.4713473E+00 | -0.4066071E+01 | 0.3306120E-02 | -0.2175832E-02 | 0.1130288E-02 |
| 109 | 2.503789 | -1.066833 | -0.517623 | 0.2240873E-01 | 0.8163541E-01 | 0.8355729E-02 | 0.1503476E+01 | -0.2753501E+01 | 0.1871994E-01 | -0.1703103E-01 | 0.1688913E-02 |
| 110 | 2.507573 | -1.048487 | 0.491675 | 0.2270463E-01 | 0.8283625E-01 | 0.8543107E-02 | 0.1514433E+01 | -0.2678528E+01 | 0.1903312E-01 | -0.1735718E-01 | 0.1675940E-02 |
| 114 | 2.523822 | 1.800619 | 0.049029 | 0.1213644E-01 | 0.5927588E-01 | 0.2364604E-02 | 0.7451105E+00 | -0.1270361E+01 | 0.1171961E-01 | -0.8620247E-02 | 0.3099362E-02 |
| 120 | 2.978173 | -2.022809 | -0.006744 | 0.1185155E-01 | 0.5112168E-01 | 0.1538753E-02 | 0.8304240E+00 | -0.1154304E+01 | 0.1028914E-01 | -0.7797863E-02 | 0.2491279E-02 |
| 129 | -2.360538 | 0.327634 | -0.114534 | 0.6277668E-02 | 0.2235406E-01 | 0.4782879E-03 | 0.6585478E+00 | -0.1735100E+01 | 0.4339061E-02 | -0.3089606E-02 | 0.1249454E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 51 | -1.701838 | 1.038711 | 0.008519 | 0.4637489E-02 | 0.1769749E-01 | 0.1334818E-03 | 0.5021571E+00 | -0.3863308E+00 | 0.3319870E-02 | -0.2215368E-02 | 0.1104503E-02 |
| 68 | -0.015249 | 1.877321 | -2.664098 | 0.1180416E-01 | 0.5417243E-01 | 0.1221359E-02 | 0.7784432E+00 | -0.7178424E+00 | 0.1078583E-01 | -0.8028548E-02 | 0.2757279E-02 |
| 69 | 1.707339 | -0.008086 | 1.565529 | 0.3630734E-02 | 0.1467002E-01 | 0.9194335E-04 | 0.4028778E+00 | -0.1486836E+00 | 0.2691262E-02 | -0.1715020E-02 | 0.9762420E-03 |
| 73 | -0.022235 | 2.157666 | -0.023423 | 0.4151998E-02 | 0.1688918E-01 | 0.1095411E-03 | 0.4376227E+00 | -0.2591014E+00 | 0.3122825E-02 | -0.2023355E-02 | 0.1099469E-02 |
| 82 | 1.488154 | 0.962676 | 0.042710 | 0.3448904E-02 | 0.1310060E-01 | 0.6400031E-04 | 0.4141175E+00 | -0.2819570E+00 | 0.2409484E-02 | -0.1543816E-02 | 0.8656675E-03 |
| 83 | -0.021033 | 1.884199 | 2.647199 | 0.1190131E-01 | 0.5440191E-01 | 0.1218927E-02 | 0.7858210E+00 | -0.6714186E+00 | 0.1084824E-01 | -0.8096006E-02 | 0.2752236E-02 |
| 94 | 1.655511 | -0.015442 | -1.577921 | 0.3809023E-02 | 0.1550095E-01 | 0.1065359E-03 | 0.4129944E+00 | -0.1604453E+00 | 0.2850234E-02 | -0.1825230E-02 | 0.1025004E-02 |
| 122 | 2.758172 | -1.892171 | -0.007858 | 0.1166930E-01 | 0.4966853E-01 | 0.1006021E-02 | 0.8329262E+00 | -0.7323942E+00 | 0.1000185E-01 | -0.7586563E-02 | 0.2415285E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 125 | 1 | 13 | 2.374364 | 2.376002 | 29 |
| 2 | 136 | 1 | 24 | 1.997857 | 1.998206 | 25 |
| 3 | 106 | 1 | 26 | 1.776905 | 1.777007 | 24 |
| 4 | 121 | 1 | 33 | 2.052785 | 2.053232 | 25 |
| 5 | 118 | 1 | 39 | 1.969565 | 1.970038 | 25 |
| 6 | 119 | 1 | 41 | 1.776015 | 1.776034 | 25 |
| 7 | 116 | 2 | 5 | 1.776093 | 1.776114 | 24 |
| 8 | 76 | 3 | 15 | 2.411047 | 2.412508 | 31 |
| 9 | 55 | 3 | 23 | 1.801620 | 1.801770 | 26 |
| 10 | 54 | 3 | 25 | 1.984903 | 1.985232 | 29 |
| 11 | 131 | 3 | 34 | 1.929483 | 1.929996 | 24 |
| 12 | 63 | 3 | 40 | 2.045292 | 2.045735 | 25 |
| 13 | 60 | 3 | 43 | 1.770784 | 1.770802 | 24 |
| 14 | 104 | 4 | 16 | 2.582570 | 2.584183 | 29 |
| 15 | 137 | 4 | 22 | 1.855074 | 1.855346 | 23 |
| 16 | 108 | 4 | 27 | 1.922029 | 1.922520 | 26 |
| 17 | 111 | 4 | 35 | 1.879413 | 1.879875 | 26 |
| 18 | 98 | 4 | 38 | 2.025304 | 2.025736 | 25 |
| 19 | 124 | 4 | 44 | 1.765945 | 1.765953 | 26 |
| 20 | 100 | 5 | 13 | 2.374827 | 2.376418 | 28 |
| 21 | 135 | 5 | 18 | 1.989581 | 1.989913 | 24 |
| 22 | 105 | 5 | 28 | 1.775717 | 1.775810 | 24 |
| 23 | 99 | 5 | 29 | 2.061852 | 2.062304 | 25 |
| 24 | 117 | 5 | 39 | 1.970638 | 1.971120 | 25 |
| 25 | 138 | 6 | 8 | 1.767487 | 1.767493 | 23 |
| 26 | 103 | 6 | 15 | 2.566020 | 2.567501 | 29 |
| 27 | 113 | 6 | 20 | 1.894180 | 1.894534 | 25 |
| 28 | 115 | 6 | 27 | 1.985527 | 1.985927 | 26 |
| 29 | 112 | 6 | 31 | 1.870821 | 1.871188 | 24 |
| 30 | 97 | 6 | 40 | 1.918131 | 1.918642 | 25 |
| 31 | 61 | 7 | 9 | 1.762495 | 1.762505 | 24 |
| 32 | 77 | 7 | 16 | 2.443075 | 2.444593 | 31 |
| 33 | 57 | 7 | 19 | 1.968994 | 1.969871 | 27 |
| 34 | 130 | 7 | 25 | 1.925003 | 1.925603 | 27 |
| 35 | 132 | 7 | 32 | 1.914660 | 1.915231 | 25 |
| 36 | 143 | 7 | 38 | 1.908216 | 1.908692 | 25 |
| 37 | 88 | 10 | 16 | 2.326634 | 2.327958 | 31 |
| 38 | 142 | 10 | 17 | 1.764886 | 1.764948 | 22 |
| 39 | 95 | 10 | 24 | 1.910106 | 1.910565 | 26 |
| 40 | 74 | 10 | 32 | 2.040384 | 2.040869 | 28 |
| 41 | 133 | 10 | 35 | 2.140453 | 2.140874 | 25 |
| 42 | 89 | 10 | 37 | 1.776330 | 1.776348 | 26 |
| 43 | 123 | 11 | 13 | 2.590783 | 2.592847 | 29 |
| 44 | 126 | 11 | 20 | 2.026982 | 2.027210 | 25 |
| 45 | 127 | 11 | 22 | 2.084344 | 2.084542 | 26 |
| 46 | 139 | 11 | 29 | 1.930921 | 1.931172 | 24 |
| 47 | 140 | 11 | 33 | 1.939807 | 1.940084 | 24 |
| 48 | 128 | 11 | 42 | 1.811720 | 1.811738 | 27 |
| 49 | 85 | 12 | 15 | 2.339345 | 2.340756 | 30 |
| 50 | 93 | 12 | 18 | 1.915321 | 1.915775 | 26 |
| 51 | 134 | 12 | 21 | 1.766753 | 1.766799 | 22 |
| 52 | 84 | 12 | 30 | 1.775666 | 1.775686 | 24 |
| 53 | 90 | 12 | 31 | 2.148081 | 2.148582 | 29 |
| 54 | 71 | 12 | 34 | 2.017617 | 2.018099 | 26 |
| 55 | 80 | 13 | 36 | 1.759854 | 1.759892 | 25 |
| 56 | 50 | 14 | 19 | 3.180619 | 3.227424 | 35 |
| 57 | 46 | 14 | 23 | 3.194720 | 3.230860 | 35 |
| 58 | 141 | 14 | 36 | 1.643993 | 1.644004 | 21 |
| 59 | 86 | 15 | 36 | 1.770016 | 1.770034 | 24 |
| 60 | 87 | 16 | 36 | 1.772500 | 1.772520 | 25 |
| 61 | 49 | 19 | 45 | 1.005236 | 1.005304 | 20 |
| 62 | 48 | 23 | 45 | 1.728731 | 1.732279 | 26 |
| 63 | 79 | 25 | 27 | 3.211440 | 3.214288 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 140537.39 |
| System | 289.19 |
| Elapsed | 141645.86 |
Report data
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