GENERAL INFO
| Title: | /AsMoW As01Mo05W06O39-2H-iso-181876 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115639 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo5O39W6 |
| 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: | -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 | 0.54 |
| System | 0.03 |
| Elapsed | 0.87 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.04 |
| Elapsed | 1.35 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 0.91 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.05 |
| Elapsed | 2.08 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -359.2379 | eV |
| Kinetic Energy | 409.0548 | eV |
| Coulomb (Steric+OrbInt) Energy | -97.1019 | eV |
| XC Energy | -370.1084 | eV |
| Solvation | -29.4684 | eV |
| Total Bonding Energy | -446.8617 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000075362 |
| Orthogonalized Fragments: | 0.00040229114309 |
| SCF: | 0.00025461555744 |
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 |
|---|---|---|---|
| 0.32003843 | -1.93726323 | 1.24144331 | 2.32305723 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.59246143 | 0.57175711 | -12.92306938 | 14.96050239 | 13.34919702 | -2.36804096 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.140387 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.057 | 41.246 | 220.513 | 310.815 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 131.627 | 133.405 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 215.990 | 221.952 | |
| G (kJ.mol-1 // kcal.mol-1) | -42942.7 // -10263.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.081139 | -2.560880 | 2.531415 |
| W | 0.106996 | 2.483718 | -2.521710 |
| W | 2.539832 | 2.570631 | -0.065906 |
| W | -2.503299 | -0.284575 | -2.696258 |
| W | 2.543614 | -0.152012 | 2.529268 |
| W | 2.647673 | 0.116111 | -2.534882 |
| As | -0.095936 | -0.057411 | -0.051242 |
| Mo | -0.121148 | 2.574384 | 2.569748 |
| Mo | 2.467765 | -2.629751 | 0.003365 |
| Mo | -2.581448 | 2.484241 | 0.067635 |
| Mo | -2.673831 | -2.528998 | -0.084697 |
| Mo | -2.546999 | 0.137716 | 2.618610 |
| O | 0.915784 | -1.022825 | 0.933866 |
| O | -1.072046 | -1.021766 | -1.042601 |
| O | 0.957121 | 0.932455 | -0.977334 |
| O | -0.997233 | 0.965870 | 0.975281 |
| O | -3.026732 | -1.121767 | 1.178992 |
| O | 3.072012 | -1.138535 | -1.146474 |
| O | -3.017760 | 1.150646 | -1.072789 |
| O | 3.005222 | 1.184067 | 1.170049 |
| O | 1.354616 | -1.182727 | -3.123085 |
| O | 1.130722 | 1.152704 | 2.954422 |
| O | -1.151150 | 1.106177 | -2.967006 |
| O | -1.163453 | -1.137669 | 3.043790 |
| O | -1.117692 | 3.009232 | -1.128369 |
| O | -1.213372 | -2.987368 | 1.223163 |
| O | 1.157435 | 3.061317 | 1.149527 |
| O | 1.205622 | -3.067462 | -1.185646 |
| O | 3.381672 | -1.485212 | 1.528938 |
| O | -3.476837 | -1.572570 | -1.541207 |
| O | 3.432529 | 1.539805 | -1.461071 |
| O | -3.419996 | 1.538869 | 1.604015 |
| O | 1.464169 | -1.490325 | 3.424868 |
| O | 1.549031 | 1.478866 | -3.398698 |
| O | -1.508435 | 1.525792 | 3.486213 |
| O | -1.833760 | -1.468990 | -3.795276 |
| O | -1.632733 | -3.685187 | -1.254633 |
| O | -1.497088 | 3.403794 | 1.562411 |
| O | 1.500017 | -3.426583 | 1.542216 |
| O | 1.520974 | 3.384979 | -1.518798 |
| O | -0.221138 | -3.752739 | 3.758991 |
| O | 3.915370 | -0.094787 | -3.703317 |
| O | -0.207678 | 3.674238 | -3.745484 |
| O | 0.236093 | 3.754415 | 3.780704 |
| O | 3.730237 | -3.798167 | -0.219362 |
| O | 3.737956 | 3.786845 | 0.242131 |
| O | -3.758625 | 3.727046 | -0.211169 |
| O | -3.938027 | -3.637468 | 0.300715 |
| O | -3.861193 | 0.343540 | -3.605695 |
| O | -3.744079 | -0.201749 | 3.816176 |
| O | 3.722126 | 0.187580 | 3.760061 |
| H | 1.106434 | -1.898108 | -2.470595 |
| H | -0.673571 | -3.424510 | -1.272768 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 80 |
| 3,+1 | 40 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.081139 | -2.560880 | 2.531415 | 0.4361414E+07 |
| 2 | 0.106996 | 2.483718 | -2.521710 | 0.4361414E+07 |
| 3 | 2.539832 | 2.570631 | -0.065906 | 0.4361414E+07 |
| 4 | -2.503299 | -0.284575 | -2.696258 | 0.4361414E+07 |
| 5 | 2.543614 | -0.152012 | 2.529268 | 0.4361414E+07 |
| 6 | 2.647673 | 0.116111 | -2.534882 | 0.4361415E+07 |
| 7 | -0.095936 | -0.057411 | -0.051242 | 0.4276084E+05 |
| 8 | -0.121148 | 2.574384 | 2.569748 | 0.1240649E+06 |
| 9 | 2.467765 | -2.629751 | 0.003365 | 0.1240648E+06 |
| 10 | -2.581448 | 2.484241 | 0.067635 | 0.1240648E+06 |
| 11 | -2.673831 | -2.528998 | -0.084697 | 0.1240649E+06 |
| 12 | -2.546999 | 0.137716 | 2.618610 | 0.1240649E+06 |
| 13 | 0.915784 | -1.022825 | 0.933866 | 0.3190192E+03 |
| 14 | -1.072046 | -1.021766 | -1.042601 | 0.3190818E+03 |
| 15 | 0.957121 | 0.932455 | -0.977334 | 0.3190061E+03 |
| 16 | -0.997233 | 0.965870 | 0.975281 | 0.3190322E+03 |
| 17 | -3.026732 | -1.121767 | 1.178992 | 0.3190137E+03 |
| 18 | 3.072012 | -1.138535 | -1.146474 | 0.3189136E+03 |
| 19 | -3.017760 | 1.150646 | -1.072789 | 0.3191598E+03 |
| 20 | 3.005222 | 1.184067 | 1.170049 | 0.3188661E+03 |
| 21 | 1.354616 | -1.182727 | -3.123085 | 0.3187285E+03 |
| 22 | 1.130722 | 1.152704 | 2.954422 | 0.3189512E+03 |
| 23 | -1.151150 | 1.106177 | -2.967006 | 0.3188313E+03 |
| 24 | -1.163453 | -1.137669 | 3.043790 | 0.3189525E+03 |
| 25 | -1.117692 | 3.009232 | -1.128369 | 0.3189263E+03 |
| 26 | -1.213372 | -2.987368 | 1.223163 | 0.3189408E+03 |
| 27 | 1.157435 | 3.061317 | 1.149527 | 0.3189343E+03 |
| 28 | 1.205622 | -3.067462 | -1.185646 | 0.3192960E+03 |
| 29 | 3.381672 | -1.485212 | 1.528938 | 0.3190494E+03 |
| 30 | -3.476837 | -1.572570 | -1.541207 | 0.3190045E+03 |
| 31 | 3.432529 | 1.539805 | -1.461071 | 0.3189590E+03 |
| 32 | -3.419996 | 1.538869 | 1.604015 | 0.3190946E+03 |
| 33 | 1.464169 | -1.490325 | 3.424868 | 0.3189507E+03 |
| 34 | 1.549031 | 1.478866 | -3.398698 | 0.3189563E+03 |
| 35 | -1.508435 | 1.525792 | 3.486213 | 0.3190887E+03 |
| 36 | -1.833760 | -1.468990 | -3.795276 | 0.3193111E+03 |
| 37 | -1.632733 | -3.685187 | -1.254633 | 0.3188187E+03 |
| 38 | -1.497088 | 3.403794 | 1.562411 | 0.3191248E+03 |
| 39 | 1.500017 | -3.426583 | 1.542216 | 0.3190007E+03 |
| 40 | 1.520974 | 3.384979 | -1.518798 | 0.3189569E+03 |
| 41 | -0.221138 | -3.752739 | 3.758991 | 0.3193317E+03 |
| 42 | 3.915370 | -0.094787 | -3.703317 | 0.3193229E+03 |
| 43 | -0.207678 | 3.674238 | -3.745484 | 0.3193393E+03 |
| 44 | 0.236093 | 3.754415 | 3.780704 | 0.3194643E+03 |
| 45 | 3.730237 | -3.798167 | -0.219362 | 0.3194371E+03 |
| 46 | 3.737956 | 3.786845 | 0.242131 | 0.3193367E+03 |
| 47 | -3.758625 | 3.727046 | -0.211169 | 0.3194426E+03 |
| 48 | -3.938027 | -3.637468 | 0.300715 | 0.3194839E+03 |
| 49 | -3.861193 | 0.343540 | -3.605695 | 0.3192802E+03 |
| 50 | -3.744079 | -0.201749 | 3.816176 | 0.3194750E+03 |
| 51 | 3.722126 | 0.187580 | 3.760061 | 0.3193233E+03 |
| 52 | 1.106434 | -1.898108 | -2.470595 | 0.4375523E+00 |
| 53 | -0.673571 | -3.424510 | -1.272768 | 0.4458655E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.741643 | 0.539740 | 1.761318 | 0.4368566E-01 | 0.1810639E+00 | 0.7793106E-01 | 0.2062273E+01 | 0.1528499E-01 | 0.4573578E-01 | -0.4620559E-01 | -0.4698093E-03 |
| 57 | -1.755358 | 1.692913 | 0.512320 | 0.4724491E-01 | 0.1948279E+00 | 0.9339398E-01 | 0.2183837E+01 | 0.1235578E-01 | 0.5019934E-01 | -0.5169170E-01 | -0.1492361E-02 |
| 60 | -2.932282 | 0.051981 | 0.089346 | 0.5905977E-02 | 0.2369484E-01 | 0.8191919E-03 | 0.5611929E+00 | 0.1209244E+01 | 0.4503198E-02 | -0.3082685E-02 | 0.1420513E-02 |
| 63 | -3.349428 | -3.121769 | 0.120143 | 0.2344873E+00 | 0.8553986E+00 | 0.2946134E+01 | 0.7183070E+01 | 0.1493852E-02 | 0.3985826E+00 | -0.5833155E+00 | -0.1847329E+00 |
| 64 | -3.075551 | -2.013145 | -0.857880 | 0.1429949E+00 | 0.5557090E+00 | 0.1057349E+01 | 0.4848789E+01 | 0.7500608E-01 | 0.2048896E+00 | -0.2708520E+00 | -0.6596240E-01 |
| 65 | -3.002420 | 1.977292 | 0.878165 | 0.1209878E+00 | 0.4620596E+00 | 0.7240613E+00 | 0.4413851E+01 | 0.3659659E-01 | 0.1619875E+00 | -0.2084601E+00 | -0.4647263E-01 |
| 66 | 0.107879 | -2.010318 | -1.084815 | 0.8272108E-02 | 0.3178584E-01 | 0.1698502E-02 | 0.7335108E+00 | 0.3937864E+00 | 0.6269108E-02 | -0.4591757E-02 | 0.1677351E-02 |
| 67 | -3.210355 | 3.148421 | -0.079777 | 0.2291768E+00 | 0.8358653E+00 | 0.2795659E+01 | 0.7075567E+01 | 0.8948299E-02 | 0.3857368E+00 | -0.5625072E+00 | -0.1767704E+00 |
| 69 | -3.002468 | -0.963654 | -2.070863 | 0.1287069E+00 | 0.4934129E+00 | 0.8476183E+00 | 0.4582182E+01 | 0.3237467E-01 | 0.1764400E+00 | -0.2295267E+00 | -0.5308675E-01 |
| 71 | -2.839097 | -1.784377 | 0.586503 | 0.1371108E+00 | 0.5732879E+00 | 0.1024941E+01 | 0.4382208E+01 | 0.2076073E-01 | 0.2002258E+00 | -0.2571296E+00 | -0.5690379E-01 |
| 74 | -2.780740 | -0.526128 | 1.856593 | 0.1222990E+00 | 0.5056004E+00 | 0.7941546E+00 | 0.4106867E+01 | 0.6386138E-02 | 0.1707848E+00 | -0.2151695E+00 | -0.4438469E-01 |
| 76 | 0.520901 | 1.670903 | -1.713276 | 0.5303061E-01 | 0.2131523E+00 | 0.1160014E+00 | 0.2419920E+01 | 0.1235381E-01 | 0.5701751E-01 | -0.6074696E-01 | -0.3729450E-02 |
| 80 | -2.988826 | 0.876058 | 2.068210 | 0.1369907E+00 | 0.5356718E+00 | 0.9634519E+00 | 0.4683096E+01 | 0.6543982E-01 | 0.1938037E+00 | -0.2536895E+00 | -0.5988577E-01 |
| 81 | -2.759934 | 0.466438 | -1.837603 | 0.6853622E-01 | 0.2852866E+00 | 0.2236406E+00 | 0.2772460E+01 | 0.9647507E-02 | 0.8050384E-01 | -0.8968603E-01 | -0.9182192E-02 |
| 87 | -0.613154 | -2.769519 | 1.829829 | 0.1591011E+00 | 0.6698622E+00 | 0.1447124E+01 | 0.4805621E+01 | 0.2685293E-01 | 0.2457730E+00 | -0.3240805E+00 | -0.7830748E-01 |
| 89 | -2.140614 | -0.924638 | -3.289000 | 0.2362266E+00 | 0.8989606E+00 | 0.3084913E+01 | 0.6919700E+01 | 0.1699025E-01 | 0.4090158E+00 | -0.5932915E+00 | -0.1842757E+00 |
| 90 | -1.751761 | -0.633461 | -1.824188 | 0.5700880E-01 | 0.2306632E+00 | 0.1414807E+00 | 0.2522733E+01 | 0.1695137E-01 | 0.6268977E-01 | -0.6771374E-01 | -0.5023970E-02 |
| 92 | -1.813176 | -0.538063 | 2.822818 | 0.1352703E+00 | 0.5700860E+00 | 0.1003031E+01 | 0.4308672E+01 | 0.2344383E-01 | 0.1973608E+00 | -0.2522000E+00 | -0.5483924E-01 |
| 93 | -1.783426 | 0.453028 | -2.824304 | 0.1325783E+00 | 0.5540761E+00 | 0.9795853E+00 | 0.4287106E+01 | 0.1164521E-01 | 0.1913203E+00 | -0.2441216E+00 | -0.5280129E-01 |
| 96 | -1.986868 | 0.871079 | 3.056988 | 0.1364003E+00 | 0.5312676E+00 | 0.9529333E+00 | 0.4688049E+01 | 0.5678721E-01 | 0.1923200E+00 | -0.2518230E+00 | -0.5950306E-01 |
| 98 | -2.097992 | -3.120347 | -0.691756 | 0.1367858E+00 | 0.5030553E+00 | 0.9268298E+00 | 0.4974304E+01 | 0.1288822E+00 | 0.1881071E+00 | -0.2504504E+00 | -0.6234331E-01 |
| 99 | -1.901762 | -2.752296 | 0.600556 | 0.1103489E+00 | 0.4523168E+00 | 0.6294137E+00 | 0.3867681E+01 | 0.1879942E-01 | 0.1482785E+00 | -0.1834779E+00 | -0.3519932E-01 |
| 106 | -1.805179 | 2.744677 | -0.561495 | 0.1250890E+00 | 0.5168101E+00 | 0.8352042E+00 | 0.4171708E+01 | 0.6845070E-02 | 0.1759675E+00 | -0.2227326E+00 | -0.4676502E-01 |
| 107 | -1.999645 | 2.947970 | 0.850731 | 0.1009715E+00 | 0.3965918E+00 | 0.4957046E+00 | 0.3804234E+01 | 0.1870117E-01 | 0.1289623E+00 | -0.1587767E+00 | -0.2981436E-01 |
| 108 | -1.839375 | -1.737755 | -0.548639 | 0.4452508E-01 | 0.1813119E+00 | 0.8017188E-01 | 0.2125827E+01 | 0.3114859E-01 | 0.4627857E-01 | -0.4722915E-01 | -0.9505810E-03 |
| 113 | 0.012471 | -0.024182 | 2.916949 | 0.5601931E-02 | 0.2248035E-01 | 0.6988538E-03 | 0.5416346E+00 | 0.3264513E+01 | 0.4254064E-02 | -0.2888040E-02 | 0.1366023E-02 |
| 117 | -0.852064 | 2.009655 | 3.033814 | 0.1273799E+00 | 0.4974683E+00 | 0.8240451E+00 | 0.4467000E+01 | 0.4628615E-01 | 0.1755027E+00 | -0.2266383E+00 | -0.5113560E-01 |
| 118 | -0.849345 | 2.994683 | 2.023649 | 0.1523472E+00 | 0.5903157E+00 | 0.1207046E+01 | 0.5072859E+01 | 0.6194384E-01 | 0.2231605E+00 | -0.2987420E+00 | -0.7558154E-01 |
| 119 | -0.578144 | -1.799362 | 2.788591 | 0.1340147E+00 | 0.5546119E+00 | 0.9853976E+00 | 0.4360584E+01 | 0.1312473E-01 | 0.1932033E+00 | -0.2477537E+00 | -0.5455034E-01 |
| 120 | -0.249599 | -1.278241 | -3.397996 | 0.4560755E-02 | 0.1751059E-01 | 0.5426341E-03 | 0.4935983E+00 | 0.1691924E+00 | 0.3278565E-02 | -0.2179482E-02 | 0.1099083E-02 |
| 121 | 0.228653 | -1.191720 | -1.945686 | 0.6716358E-02 | 0.2679802E-01 | 0.1119560E-02 | 0.6147994E+00 | 0.5198666E+00 | 0.5152813E-02 | -0.3606120E-02 | 0.1546693E-02 |
| 122 | -0.530938 | 0.434826 | 0.442967 | 0.1825802E+00 | 0.4882366E+00 | 0.1273920E+01 | 0.8293519E+01 | 0.3462041E-02 | 0.2500894E+00 | -0.3781197E+00 | -0.1280303E+00 |
| 123 | -0.571451 | -0.519000 | -0.530339 | 0.1883555E+00 | 0.5061777E+00 | 0.1354939E+01 | 0.8425722E+01 | 0.2266509E-01 | 0.2620677E+00 | -0.3975909E+00 | -0.1355232E+00 |
| 128 | -0.563111 | 1.745832 | -2.744433 | 0.1466608E+00 | 0.6309428E+00 | 0.1238101E+01 | 0.4454645E+01 | 0.1357769E-01 | 0.2222666E+00 | -0.2867974E+00 | -0.6453085E-01 |
| 129 | -0.081449 | -3.205282 | 3.195126 | 0.2437758E+00 | 0.8982715E+00 | 0.3223790E+01 | 0.7297766E+01 | 0.2827716E-02 | 0.4228525E+00 | -0.6211372E+00 | -0.1982847E+00 |
| 131 | -0.549740 | 1.737359 | 1.738241 | 0.4095319E-01 | 0.1709970E+00 | 0.6748898E-01 | 0.1960819E+01 | 0.4159675E-01 | 0.4247009E-01 | -0.4219093E-01 | 0.2791594E-03 |
| 132 | -0.547169 | 2.745224 | -1.775798 | 0.1449239E+00 | 0.5989298E+00 | 0.1159224E+01 | 0.4600490E+01 | 0.1029263E-01 | 0.2146287E+00 | -0.2795250E+00 | -0.6489628E-01 |
| 133 | 0.083084 | 2.954392 | -0.051713 | 0.5814001E-02 | 0.2331989E-01 | 0.7663382E-03 | 0.5554929E+00 | 0.2839206E+01 | 0.4426400E-02 | -0.3022827E-02 | 0.1403573E-02 |
| 134 | -0.062007 | 3.127461 | -3.183505 | 0.2446948E+00 | 0.9050976E+00 | 0.3257914E+01 | 0.7288290E+01 | 0.1548421E-02 | 0.4257085E+00 | -0.6251426E+00 | -0.1994341E+00 |
| 135 | 0.069014 | 3.204966 | 3.217067 | 0.2328624E+00 | 0.8380274E+00 | 0.2869991E+01 | 0.7247485E+01 | 0.6769126E-02 | 0.3927375E+00 | -0.5759682E+00 | -0.1832307E+00 |
| 136 | 0.552552 | 2.813065 | 1.817880 | 0.1216408E+00 | 0.5069220E+00 | 0.7933187E+00 | 0.4059486E+01 | 0.9639524E-02 | 0.1702305E+00 | -0.2137304E+00 | -0.4349994E-01 |
| 139 | 0.389010 | -0.523085 | 0.423380 | 0.1810498E+00 | 0.4822487E+00 | 0.1252770E+01 | 0.8279525E+01 | 0.1557987E-02 | 0.2467410E+00 | -0.3729199E+00 | -0.1261789E+00 |
| 142 | 0.486861 | -1.755438 | 1.695877 | 0.5008608E-01 | 0.2015590E+00 | 0.1015381E+00 | 0.2326695E+01 | 0.1393016E-01 | 0.5313342E-01 | -0.5587709E-01 | -0.2743678E-02 |
| 143 | -0.017415 | -3.296587 | -1.233888 | 0.2533363E-01 | 0.8425609E-01 | 0.2663790E-01 | 0.1787204E+01 | 0.7557946E-02 | 0.2031697E-01 | -0.1956991E-01 | 0.7470566E-03 |
| 145 | 0.836085 | -3.003818 | 1.993340 | 0.1463964E+00 | 0.5740907E+00 | 0.1130787E+01 | 0.4881091E+01 | 0.5370674E-01 | 0.2124396E+00 | -0.2813566E+00 | -0.6891697E-01 |
| 146 | 0.815426 | -1.980376 | 2.987600 | 0.1353847E+00 | 0.5361506E+00 | 0.9625121E+00 | 0.4587847E+01 | 0.3481349E-01 | 0.1918491E+00 | -0.2496606E+00 | -0.5781150E-01 |
| 147 | 0.857982 | 2.944890 | -1.976595 | 0.1391259E+00 | 0.5487042E+00 | 0.1018834E+01 | 0.4691246E+01 | 0.3888195E-01 | 0.1987051E+00 | -0.2602342E+00 | -0.6152909E-01 |
| 149 | 1.711930 | 1.718086 | -0.513832 | 0.4105229E-01 | 0.1618059E+00 | 0.6137046E-01 | 0.2080564E+01 | 0.1547764E-01 | 0.4099463E-01 | -0.4153779E-01 | -0.5431535E-03 |
| 150 | 0.872945 | 1.938614 | -2.969139 | 0.1356589E+00 | 0.5328967E+00 | 0.9574941E+00 | 0.4631456E+01 | 0.4119468E-01 | 0.1916531E+00 | -0.2500820E+00 | -0.5842892E-01 |
| 152 | 1.165988 | -2.280751 | -2.025856 | 0.4054020E-01 | 0.1182446E+00 | 0.6831802E-01 | 0.2788099E+01 | 0.1373758E-01 | 0.3344401E-01 | -0.3732687E-01 | -0.3882854E-02 |
| 154 | 1.660748 | -1.792743 | 0.460199 | 0.4229328E-01 | 0.1737673E+00 | 0.7192593E-01 | 0.2035936E+01 | 0.7128539E-02 | 0.4370201E-01 | -0.4396220E-01 | -0.2601857E-03 |
| 155 | 1.162857 | -1.736509 | -2.615409 | 0.3143686E+00 | -0.1591187E+01 | 0.5488214E+01 | -0.6294441E+01 | 0.3959855E-02 | 0.1521202E+00 | -0.7020371E+00 | -0.5499169E+00 |
| 156 | 1.798833 | 2.814973 | 0.584243 | 0.1530613E+00 | 0.6438898E+00 | 0.1332310E+01 | 0.4687170E+01 | 0.1617590E-01 | 0.2330658E+00 | -0.3051592E+00 | -0.7209339E-01 |
| 157 | 2.771800 | 1.827635 | 0.592838 | 0.1490336E+00 | 0.6268481E+00 | 0.1258992E+01 | 0.4605300E+01 | 0.1064166E-01 | 0.2247590E+00 | -0.2928060E+00 | -0.6804698E-01 |
| 158 | 1.693653 | -0.577292 | 1.696258 | 0.4223858E-01 | 0.1679804E+00 | 0.6629491E-01 | 0.2101535E+01 | 0.3151779E-01 | 0.4270576E-01 | -0.4341642E-01 | -0.7106654E-03 |
| 159 | 1.788350 | 0.539915 | 2.738682 | 0.1301719E+00 | 0.5457348E+00 | 0.9321283E+00 | 0.4221762E+01 | 0.1481997E-01 | 0.1869542E+00 | -0.2374748E+00 | -0.5052054E-01 |
| 160 | 1.765690 | 0.515758 | -1.724078 | 0.4238379E-01 | 0.1682277E+00 | 0.6674277E-01 | 0.2110483E+01 | 0.2093157E-01 | 0.4283137E-01 | -0.4360580E-01 | -0.7744328E-03 |
| 161 | 1.949124 | -3.027488 | 0.816117 | 0.1217840E+00 | 0.4674953E+00 | 0.7385809E+00 | 0.4410487E+01 | 0.3467139E-01 | 0.1638276E+00 | -0.2107814E+00 | -0.4695381E-01 |
| 162 | 1.791056 | -2.855310 | -0.627794 | 0.1993836E+00 | 0.7656093E+00 | 0.2146556E+01 | 0.6124750E+01 | 0.1072697E-01 | 0.3229835E+00 | -0.4545646E+00 | -0.1315811E+00 |
| 164 | 1.987021 | 2.984960 | -0.837597 | 0.1396054E+00 | 0.5500497E+00 | 0.1024768E+01 | 0.4706684E+01 | 0.3528098E-01 | 0.1995462E+00 | -0.2615800E+00 | -0.6203377E-01 |
| 165 | 1.957109 | -0.862095 | 2.988985 | 0.1443509E+00 | 0.5664182E+00 | 0.1101876E+01 | 0.4832535E+01 | 0.3565990E-01 | 0.2084545E+00 | -0.2753045E+00 | -0.6684998E-01 |
| 166 | 1.959079 | -0.583782 | -2.819326 | 0.1517841E+00 | 0.5795053E+00 | 0.1213815E+01 | 0.5135699E+01 | 0.1136205E+00 | 0.2205911E+00 | -0.2963059E+00 | -0.7571477E-01 |
| 168 | 3.181031 | 0.030981 | 3.195063 | 0.2438710E+00 | 0.8872749E+00 | 0.3195973E+01 | 0.7393020E+01 | 0.6255230E-02 | 0.4211975E+00 | -0.6205763E+00 | -0.1993788E+00 |
| 169 | 2.772375 | 0.558074 | 1.804018 | 0.1322706E+00 | 0.5554390E+00 | 0.9730232E+00 | 0.4260059E+01 | 0.1337825E-01 | 0.1911650E+00 | -0.2434702E+00 | -0.5230521E-01 |
| 170 | 2.051890 | 0.839240 | -2.976498 | 0.1399643E+00 | 0.5481300E+00 | 0.1028126E+01 | 0.4743423E+01 | 0.3154913E-01 | 0.1996888E+00 | -0.2623452E+00 | -0.6265635E-01 |
| 171 | 3.142516 | -3.254472 | -0.114766 | 0.2291369E+00 | 0.8309052E+00 | 0.2786258E+01 | 0.7115739E+01 | 0.1209715E-01 | 0.3848385E+00 | -0.5619508E+00 | -0.1771122E+00 |
| 172 | 3.047311 | 0.872250 | -1.953017 | 0.1401842E+00 | 0.5685581E+00 | 0.1062093E+01 | 0.4584971E+01 | 0.3434916E-01 | 0.2033773E+00 | -0.2646151E+00 | -0.6123776E-01 |
| 173 | 2.770022 | -1.839529 | -0.600917 | 0.1204544E+00 | 0.4940983E+00 | 0.7644845E+00 | 0.4097363E+01 | 0.1143557E-01 | 0.1667039E+00 | -0.2098832E+00 | -0.4317931E-01 |
| 174 | 2.928016 | -2.017781 | 0.801342 | 0.8880979E-01 | 0.3511400E+00 | 0.3743236E+00 | 0.3469239E+01 | 0.1922095E-02 | 0.1092812E+00 | -0.1307774E+00 | -0.2149620E-01 |
| 175 | 2.976708 | -0.865319 | 1.983258 | 0.1746681E+00 | 0.6825828E+00 | 0.1654725E+01 | 0.5509945E+01 | 0.5569464E-01 | 0.2704719E+00 | -0.3702980E+00 | -0.9982617E-01 |
| 176 | 2.854709 | -0.555904 | -1.792950 | 0.1483123E+00 | 0.6109103E+00 | 0.1219773E+01 | 0.4687387E+01 | 0.1631943E-01 | 0.2211339E+00 | -0.2895403E+00 | -0.6840636E-01 |
| 177 | 2.996952 | 2.010876 | -0.807165 | 0.1399928E+00 | 0.5553519E+00 | 0.1039806E+01 | 0.4683323E+01 | 0.2648320E-01 | 0.2009292E+00 | -0.2630204E+00 | -0.6209120E-01 |
| 178 | 3.188182 | 3.228671 | 0.100142 | 0.2456909E+00 | 0.8904199E+00 | 0.3237273E+01 | 0.7458763E+01 | 0.1436922E-02 | 0.4251296E+00 | -0.6276542E+00 | -0.2025246E+00 |
| 179 | 3.333371 | 0.002314 | -3.167098 | 0.2443631E+00 | 0.8870681E+00 | 0.3200817E+01 | 0.7419630E+01 | 0.2501154E-02 | 0.4220829E+00 | -0.6223987E+00 | -0.2003159E+00 |
| 180 | -3.186914 | -0.042901 | 3.258459 | 0.2334710E+00 | 0.8455158E+00 | 0.2901048E+01 | 0.7214615E+01 | 0.1507794E-02 | 0.3950889E+00 | -0.5787989E+00 | -0.1837100E+00 |
| 181 | -3.237726 | 0.054830 | -3.186259 | 0.2354543E+00 | 0.8769925E+00 | 0.3018493E+01 | 0.7054426E+01 | 0.2245745E-01 | 0.4039437E+00 | -0.5886393E+00 | -0.1846956E+00 |
| 182 | -0.888876 | -3.480844 | -1.267211 | 0.3225843E+00 | -0.1674799E+01 | 0.5830787E+01 | -0.6242941E+01 | 0.2993591E-02 | 0.1565198E+00 | -0.7317394E+00 | -0.5752196E+00 |
| 183 | 0.539784 | 1.819335 | 2.754196 | 0.1343737E+00 | 0.5646026E+00 | 0.9854375E+00 | 0.4302562E+01 | 0.1798585E-01 | 0.1953187E+00 | -0.2494867E+00 | -0.5416802E-01 |
| 184 | 0.409179 | 0.418830 | -0.497927 | 0.1785042E+00 | 0.4717751E+00 | 0.1203764E+01 | 0.8265941E+01 | 0.4562196E-03 | 0.2411152E+00 | -0.3642867E+00 | -0.1231715E+00 |
| 185 | -2.798351 | 1.769973 | -0.539213 | 0.1857173E+00 | 0.7560279E+00 | 0.1933324E+01 | 0.5510139E+01 | 0.2446349E-01 | 0.2995804E+00 | -0.4101539E+00 | -0.1105735E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -0.243210 | -2.364764 | -1.129530 | 0.7428519E-02 | 0.2917698E-01 | 0.8123412E-03 | 0.6679488E+00 | -0.1705069E+01 | 0.5674861E-02 | -0.4055476E-02 | 0.1619385E-02 |
| 56 | -1.709714 | -0.549058 | 0.534173 | 0.9274827E-02 | 0.3490442E-01 | 0.1078233E-02 | 0.8083060E+00 | -0.1582715E+01 | 0.6992964E-02 | -0.5259822E-02 | 0.1733141E-02 |
| 58 | -2.193956 | 1.249699 | 1.241713 | 0.2747915E-01 | 0.1123205E+00 | 0.1892037E-01 | 0.1535182E+01 | -0.1672661E+02 | 0.2590476E-01 | -0.2372940E-01 | 0.2175358E-02 |
| 59 | 0.318337 | -1.609782 | -1.678258 | 0.6199635E-02 | 0.2435200E-01 | 0.6062863E-03 | 0.5920459E+00 | -0.1914496E+01 | 0.4659397E-02 | -0.3230792E-02 | 0.1428604E-02 |
| 61 | -2.911565 | 0.225494 | 0.274774 | 0.5835018E-02 | 0.2460759E-01 | 0.6329958E-03 | 0.5295997E+00 | -0.2147914E+01 | 0.4644272E-02 | -0.3136647E-02 | 0.1507625E-02 |
| 68 | 0.411815 | -1.756657 | -0.688282 | 0.7308864E-02 | 0.2816423E-01 | 0.7492625E-03 | 0.6734909E+00 | -0.1702035E+01 | 0.5484387E-02 | -0.3927715E-02 | 0.1556671E-02 |
| 70 | -2.924136 | -0.283620 | -0.271884 | 0.5498544E-02 | 0.2293655E-01 | 0.4495037E-03 | 0.5146335E+00 | -0.1455672E+01 | 0.4314587E-02 | -0.2895038E-02 | 0.1419549E-02 |
| 73 | 0.481743 | -0.735795 | -1.772972 | 0.6002347E-02 | 0.2364679E-01 | 0.5172243E-03 | 0.5777094E+00 | -0.1655864E+01 | 0.4510339E-02 | -0.3108981E-02 | 0.1401359E-02 |
| 77 | -1.360872 | 2.167027 | 1.119404 | 0.2711718E-01 | 0.1095871E+00 | 0.1686712E-01 | 0.1539080E+01 | -0.4978849E+01 | 0.2529216E-01 | -0.2318754E-01 | 0.2104623E-02 |
| 78 | 1.672913 | -0.565920 | -0.534012 | 0.8019039E-02 | 0.3156261E-01 | 0.7616689E-03 | 0.7014189E+00 | -0.1399242E+01 | 0.6182877E-02 | -0.4475102E-02 | 0.1707775E-02 |
| 82 | -1.703649 | 0.500631 | -0.547054 | 0.9804089E-02 | 0.3716270E-01 | 0.1231351E-02 | 0.8327563E+00 | -0.1594363E+01 | 0.7483262E-02 | -0.5675848E-02 | 0.1807414E-02 |
| 84 | -1.792056 | -1.714755 | 1.790920 | 0.1220844E-01 | 0.6120290E-01 | 0.2496502E-02 | 0.7288000E+00 | -0.1253144E+01 | 0.1205901E-01 | -0.8817298E-02 | 0.3241713E-02 |
| 85 | -2.249403 | -1.408629 | -1.119857 | 0.2968414E-01 | 0.1224644E+00 | 0.2063609E-01 | 0.1601317E+01 | -0.4225792E+01 | 0.2858175E-01 | -0.2654740E-01 | 0.2034353E-02 |
| 86 | -0.573628 | -0.547734 | 1.669267 | 0.8607097E-02 | 0.3349663E-01 | 0.8893546E-03 | 0.7436579E+00 | -0.1437195E+01 | 0.6620690E-02 | -0.4867222E-02 | 0.1753468E-02 |
| 91 | 0.180583 | 2.947664 | -0.149835 | 0.5802648E-02 | 0.2386367E-01 | 0.6756305E-03 | 0.5410694E+00 | -0.3699304E+01 | 0.4515274E-02 | -0.3064631E-02 | 0.1450643E-02 |
| 95 | -1.751008 | 1.708635 | -1.705342 | 0.1145663E-01 | 0.5592318E-01 | 0.2123814E-02 | 0.7174352E+00 | -0.1281770E+01 | 0.1099225E-01 | -0.8003704E-02 | 0.2988546E-02 |
| 97 | -0.290148 | -0.570737 | -3.005208 | 0.3417074E-02 | 0.1333801E-01 | 0.1408064E-03 | 0.4005095E+00 | -0.1254330E+01 | 0.2445585E-02 | -0.1556667E-02 | 0.8889173E-03 |
| 101 | -0.663065 | -1.670257 | 0.505596 | 0.8877034E-02 | 0.3357986E-01 | 0.9561738E-03 | 0.7809936E+00 | -0.1520278E+01 | 0.6689378E-02 | -0.4983792E-02 | 0.1705586E-02 |
| 102 | 0.498696 | 1.692913 | 0.519704 | 0.7573453E-02 | 0.2969929E-01 | 0.6739286E-03 | 0.6776785E+00 | -0.1399384E+01 | 0.5788488E-02 | -0.4152155E-02 | 0.1636334E-02 |
| 103 | -0.555933 | 1.636157 | -0.535577 | 0.9125891E-02 | 0.3518968E-01 | 0.9904067E-03 | 0.7804107E+00 | -0.1446953E+01 | 0.7009214E-02 | -0.5221008E-02 | 0.1788207E-02 |
| 104 | -1.998472 | 2.006292 | 2.051891 | 0.1197231E-01 | 0.5590972E-01 | 0.1711221E-02 | 0.7722466E+00 | -0.1085626E+01 | 0.1111729E-01 | -0.8257151E-02 | 0.2860140E-02 |
| 105 | -0.227371 | 2.961204 | 0.257046 | 0.5562548E-02 | 0.2338185E-01 | 0.5257345E-03 | 0.5146642E+00 | -0.1750259E+01 | 0.4398384E-02 | -0.2951304E-02 | 0.1447079E-02 |
| 109 | -0.350463 | -1.102465 | -2.760553 | 0.3660532E-02 | 0.1455705E-01 | 0.1593072E-03 | 0.4115729E+00 | -0.1336332E+01 | 0.2675812E-02 | -0.1712362E-02 | 0.9634507E-03 |
| 111 | -0.213799 | 0.204511 | 2.915056 | 0.5514648E-02 | 0.2305348E-01 | 0.5627464E-03 | 0.5145249E+00 | -0.2206469E+01 | 0.4336479E-02 | -0.2909589E-02 | 0.1426890E-02 |
| 112 | -0.571575 | 0.505244 | -1.645537 | 0.9872277E-02 | 0.3829879E-01 | 0.1260127E-02 | 0.8174421E+00 | -0.1538906E+01 | 0.7687592E-02 | -0.5800486E-02 | 0.1887106E-02 |
| 114 | -1.161931 | 1.303643 | 2.201818 | 0.2515958E-01 | 0.9971311E-01 | 0.1405867E-01 | 0.1492909E+01 | -0.5488988E+01 | 0.2282146E-01 | -0.2071464E-01 | 0.2106818E-02 |
| 115 | 0.001190 | -2.957050 | 0.023121 | 0.4412063E-02 | 0.1749550E-01 | 0.3394928E-03 | 0.4674727E+00 | -0.2589492E+01 | 0.3256695E-02 | -0.2139515E-02 | 0.1117181E-02 |
| 125 | 1.999900 | 1.956209 | -1.962492 | 0.1248783E-01 | 0.5917294E-01 | 0.1824156E-02 | 0.7827715E+00 | -0.1040285E+01 | 0.1179211E-01 | -0.8790987E-02 | 0.3001125E-02 |
| 126 | 0.497747 | 0.478365 | 1.641851 | 0.8432669E-02 | 0.3325049E-01 | 0.8707953E-03 | 0.7240305E+00 | -0.1432049E+01 | 0.6544847E-02 | -0.4777071E-02 | 0.1767775E-02 |
| 130 | 1.374147 | 1.061414 | -2.156233 | 0.2877395E-01 | 0.1149249E+00 | 0.1840522E-01 | 0.1620062E+01 | -0.4503642E+01 | 0.2691188E-01 | -0.2509253E-01 | 0.1819350E-02 |
| 137 | 0.125273 | -0.137799 | 2.919580 | 0.5588194E-02 | 0.2284439E-01 | 0.6146194E-03 | 0.5308267E+00 | -0.3617702E+01 | 0.4312665E-02 | -0.2914233E-02 | 0.1398432E-02 |
| 138 | 1.654237 | 0.487825 | 0.538482 | 0.7637293E-02 | 0.3013652E-01 | 0.6866271E-03 | 0.6772554E+00 | -0.1388174E+01 | 0.5873175E-02 | -0.4212220E-02 | 0.1660955E-02 |
| 140 | 2.166395 | 1.250340 | -1.166624 | 0.2667387E-01 | 0.1077335E+00 | 0.1688266E-01 | 0.1523138E+01 | -0.7922757E+01 | 0.2479279E-01 | -0.2265220E-01 | 0.2140584E-02 |
| 141 | 1.361531 | -2.206059 | 1.015714 | 0.2787847E-01 | 0.1111808E+00 | 0.1592033E-01 | 0.1588662E+01 | -0.2992097E+01 | 0.2588967E-01 | -0.2398413E-01 | 0.1905537E-02 |
| 144 | 1.346911 | 2.131881 | -1.086282 | 0.2793692E-01 | 0.1098580E+00 | 0.1651840E-01 | 0.1613413E+01 | -0.3987551E+01 | 0.2569494E-01 | -0.2392537E-01 | 0.1769572E-02 |
| 148 | 1.251657 | -1.167388 | 2.147269 | 0.2742953E-01 | 0.1089377E+00 | 0.1670851E-01 | 0.1578092E+01 | -0.5005795E+01 | 0.2531935E-01 | -0.2340429E-01 | 0.1915069E-02 |
| 151 | 1.732825 | 1.786290 | 1.736129 | 0.1231417E-01 | 0.6174309E-01 | 0.2546324E-02 | 0.7328813E+00 | -0.1256773E+01 | 0.1217595E-01 | -0.8916120E-02 | 0.3259826E-02 |
| 153 | 1.870313 | -1.786209 | -1.749583 | 0.1338899E-01 | 0.6335988E-01 | 0.2949036E-02 | 0.8210664E+00 | -0.1357127E+01 | 0.1272759E-01 | -0.9615212E-02 | 0.3112379E-02 |
| 163 | 2.130284 | -1.455566 | 0.998798 | 0.2555466E-01 | 0.9921691E-01 | 0.1204307E-01 | 0.1539848E+01 | -0.2525715E+01 | 0.2290194E-01 | -0.2099965E-01 | 0.1902288E-02 |
| 167 | 2.962484 | -0.142357 | 0.168286 | 0.5178893E-02 | 0.2124983E-01 | 0.5055048E-03 | 0.5027121E+00 | -0.2616820E+01 | 0.3986744E-02 | -0.2661031E-02 | 0.1325713E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -1.934559 | 1.939668 | 1.984316 | 0.1195304E-01 | 0.5526858E-01 | 0.1401888E-02 | 0.7791105E+00 | -0.8865662E+00 | 0.1100561E-01 | -0.8194075E-02 | 0.2811534E-02 |
| 72 | 2.301061 | -0.032182 | 0.040849 | 0.4291739E-02 | 0.1758064E-01 | 0.1356330E-03 | 0.4442567E+00 | -0.2860438E+00 | 0.3255536E-02 | -0.2115913E-02 | 0.1139623E-02 |
| 75 | 1.012392 | -1.149116 | -1.224253 | 0.4387497E-02 | 0.1707452E-01 | 0.1262592E-03 | 0.4745617E+00 | -0.4593592E+00 | 0.3183375E-02 | -0.2098120E-02 | 0.1085255E-02 |
| 79 | 1.069534 | 1.107955 | 1.052312 | 0.4618572E-02 | 0.1820867E-01 | 0.1222970E-03 | 0.4847463E+00 | -0.2746932E+00 | 0.3402552E-02 | -0.2252938E-02 | 0.1149615E-02 |
| 83 | -2.352522 | -0.034449 | 0.003099 | 0.5053349E-02 | 0.2060713E-01 | 0.2110918E-03 | 0.4976160E+00 | -0.5060619E+00 | 0.3861790E-02 | -0.2571798E-02 | 0.1289993E-02 |
| 88 | -1.162871 | -1.108045 | 1.148887 | 0.5336359E-02 | 0.2062763E-01 | 0.1550930E-03 | 0.5443842E+00 | -0.2049951E+00 | 0.3905829E-02 | -0.2654749E-02 | 0.1251080E-02 |
| 94 | -1.162164 | 1.110049 | -1.116077 | 0.5589747E-02 | 0.2160929E-01 | 0.1673919E-03 | 0.5614265E+00 | -0.2616899E+00 | 0.4107050E-02 | -0.2811777E-02 | 0.1295273E-02 |
| 100 | -0.108446 | -2.435644 | -0.120095 | 0.3924748E-02 | 0.1569531E-01 | 0.1175803E-03 | 0.4287421E+00 | -0.3059460E+00 | 0.2896270E-02 | -0.1868712E-02 | 0.1027557E-02 |
| 110 | -0.014105 | -0.019552 | 2.289056 | 0.4697737E-02 | 0.1917199E-01 | 0.1674318E-03 | 0.4736170E+00 | -0.3025815E+00 | 0.3573672E-02 | -0.2354347E-02 | 0.1219325E-02 |
| 116 | 1.968481 | 1.923919 | -1.930035 | 0.1248554E-01 | 0.5889650E-01 | 0.1660595E-02 | 0.7862049E+00 | -0.9539450E+00 | 0.1174545E-01 | -0.8766768E-02 | 0.2978678E-02 |
| 124 | -0.294852 | -0.602567 | -2.866865 | 0.3409527E-02 | 0.1337086E-01 | 0.1246847E-03 | 0.3980558E+00 | -0.6065313E+00 | 0.2450242E-02 | -0.1557768E-02 | 0.8924741E-03 |
| 127 | 0.007379 | 2.279288 | 0.044351 | 0.4642368E-02 | 0.1896487E-01 | 0.1570414E-03 | 0.4694210E+00 | -0.3754714E+00 | 0.3531750E-02 | -0.2322282E-02 | 0.1209468E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 142 | 1 | 13 | 2.369474 | 2.371143 | 30 |
| 2 | 119 | 1 | 24 | 1.958844 | 1.959240 | 27 |
| 3 | 87 | 1 | 26 | 1.889226 | 1.889775 | 28 |
| 4 | 146 | 1 | 33 | 1.963955 | 1.964602 | 28 |
| 5 | 145 | 1 | 39 | 1.934210 | 1.934840 | 26 |
| 6 | 129 | 1 | 41 | 1.737481 | 1.737488 | 23 |
| 7 | 139 | 2 | 13 | 1.710567 | 1.710585 | 22 |
| 8 | 123 | 2 | 14 | 1.692798 | 1.692855 | 24 |
| 9 | 184 | 2 | 15 | 1.716511 | 1.716530 | 20 |
| 10 | 122 | 2 | 16 | 1.706806 | 1.706821 | 22 |
| 11 | 76 | 3 | 15 | 2.348238 | 2.349755 | 30 |
| 12 | 128 | 3 | 23 | 1.918030 | 1.918399 | 27 |
| 13 | 132 | 3 | 25 | 1.928062 | 1.928586 | 27 |
| 14 | 150 | 3 | 34 | 1.964256 | 1.964894 | 25 |
| 15 | 147 | 3 | 40 | 1.953826 | 1.954449 | 29 |
| 16 | 134 | 3 | 43 | 1.736082 | 1.736091 | 23 |
| 17 | 131 | 4 | 16 | 2.428409 | 2.430239 | 30 |
| 18 | 183 | 4 | 22 | 1.932958 | 1.933549 | 25 |
| 19 | 136 | 4 | 27 | 1.972031 | 1.972572 | 26 |
| 20 | 117 | 4 | 35 | 1.965711 | 1.966385 | 24 |
| 21 | 118 | 4 | 38 | 1.896275 | 1.896966 | 27 |
| 22 | 135 | 4 | 44 | 1.728151 | 1.728167 | 24 |
| 23 | 154 | 5 | 13 | 2.420060 | 2.421545 | 27 |
| 24 | 173 | 5 | 18 | 1.977617 | 1.978121 | 24 |
| 25 | 162 | 5 | 28 | 1.788390 | 1.788613 | 23 |
| 26 | 174 | 5 | 29 | 2.114845 | 2.115653 | 25 |
| 27 | 161 | 5 | 39 | 1.984827 | 1.985629 | 24 |
| 28 | 171 | 5 | 45 | 1.734543 | 1.734571 | 22 |
| 29 | 149 | 6 | 15 | 2.453426 | 2.455094 | 32 |
| 30 | 157 | 6 | 20 | 1.914871 | 1.915291 | 26 |
| 31 | 156 | 6 | 27 | 1.905013 | 1.905490 | 27 |
| 32 | 177 | 6 | 31 | 1.950896 | 1.951501 | 24 |
| 33 | 164 | 6 | 40 | 1.952468 | 1.953103 | 25 |
| 34 | 178 | 6 | 46 | 1.734810 | 1.734812 | 20 |
| 35 | 57 | 7 | 16 | 2.374660 | 2.376195 | 30 |
| 36 | 185 | 7 | 19 | 1.808151 | 1.808559 | 22 |
| 37 | 106 | 7 | 25 | 1.961791 | 1.962268 | 26 |
| 38 | 65 | 7 | 32 | 1.989310 | 1.990068 | 26 |
| 39 | 107 | 7 | 38 | 2.062952 | 2.063712 | 29 |
| 40 | 67 | 7 | 47 | 1.734370 | 1.734395 | 24 |
| 41 | 108 | 8 | 14 | 2.398967 | 2.401232 | 30 |
| 42 | 71 | 8 | 17 | 1.923993 | 1.924734 | 27 |
| 43 | 99 | 8 | 26 | 2.013340 | 2.014004 | 26 |
| 44 | 64 | 8 | 30 | 1.918592 | 1.919429 | 26 |
| 45 | 98 | 8 | 37 | 1.946640 | 1.948169 | 27 |
| 46 | 63 | 8 | 48 | 1.724947 | 1.724974 | 23 |
| 47 | 90 | 9 | 14 | 2.307925 | 2.310261 | 30 |
| 48 | 81 | 9 | 19 | 2.227146 | 2.227621 | 28 |
| 49 | 93 | 9 | 23 | 1.958521 | 1.958894 | 27 |
| 50 | 69 | 9 | 30 | 1.985157 | 1.985796 | 26 |
| 51 | 89 | 9 | 36 | 1.748989 | 1.748996 | 23 |
| 52 | 181 | 9 | 49 | 1.750851 | 1.750868 | 22 |
| 53 | 54 | 10 | 16 | 2.405857 | 2.407652 | 30 |
| 54 | 74 | 10 | 17 | 1.972040 | 1.972682 | 27 |
| 55 | 92 | 10 | 24 | 1.929141 | 1.929780 | 27 |
| 56 | 80 | 10 | 32 | 1.937719 | 1.938509 | 28 |
| 57 | 96 | 10 | 35 | 1.938583 | 1.939285 | 28 |
| 58 | 180 | 10 | 50 | 1.726962 | 1.726979 | 22 |
| 59 | 158 | 11 | 13 | 2.439971 | 2.441680 | 27 |
| 60 | 169 | 11 | 20 | 1.961037 | 1.961445 | 24 |
| 61 | 159 | 11 | 22 | 1.969595 | 1.970047 | 24 |
| 62 | 175 | 11 | 29 | 1.865589 | 1.866044 | 22 |
| 63 | 165 | 11 | 33 | 1.938655 | 1.939244 | 24 |
| 64 | 168 | 11 | 51 | 1.737545 | 1.737555 | 23 |
| 65 | 160 | 12 | 15 | 2.439332 | 2.440801 | 27 |
| 66 | 176 | 12 | 18 | 1.918822 | 1.919383 | 25 |
| 67 | 166 | 12 | 21 | 1.924827 | 1.926133 | 25 |
| 68 | 172 | 12 | 31 | 1.948325 | 1.948930 | 25 |
| 69 | 170 | 12 | 34 | 1.951998 | 1.952616 | 24 |
| 70 | 179 | 12 | 42 | 1.736886 | 1.736890 | 22 |
| 71 | 121 | 14 | 21 | 3.200470 | 3.257248 | 35 |
| 72 | 66 | 14 | 28 | 3.064817 | 3.068798 | 35 |
| 73 | 60 | 17 | 19 | 3.199134 | 3.208221 | 35 |
| 74 | 120 | 21 | 36 | 3.271014 | 3.277232 | 35 |
| 75 | 155 | 21 | 52 | 0.999554 | 0.999656 | 20 |
| 76 | 113 | 22 | 24 | 3.242997 | 3.249556 | 35 |
| 77 | 133 | 25 | 27 | 3.219896 | 3.230866 | 35 |
| 78 | 152 | 28 | 52 | 1.740207 | 1.747038 | 26 |
| 79 | 143 | 28 | 53 | 1.914796 | 1.915944 | 27 |
| 80 | 182 | 37 | 53 | 0.994119 | 0.994246 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 235199.33 |
| System | 419.77 |
| Elapsed | 236785.13 |
Report data
This HTML file
