GENERAL INFO
| Title: | /W W12O40-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115451 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO40W12 |
| 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: | -7 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -398.5954 | eV |
| Kinetic Energy | 425.3593 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.4791 | eV |
| XC Energy | -414.6137 | eV |
| Solvation | -57.9427 | eV |
| Total Bonding Energy | -475.2716 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000066022 |
| Orthogonalized Fragments: | 0.00043664872703 |
| SCF: | 0.00026612610221 |
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 |
|---|---|---|---|
| 18.50842636 | 2.41378680 | 13.41192437 | 22.98407988 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.32976148 | -9.93046455 | -13.21058904 | 5.65868898 | 2.85251666 | -4.32892750 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.828899 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.702 | 41.826 | 218.578 | 310.106 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 124.086 | 125.863 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.634 | 220.596 | |
| G (kJ.mol-1 // kcal.mol-1) | -45714.5 // -10926 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -1.504764 | 3.153950 | -0.274325 |
| W | 1.083239 | 0.191225 | 2.680726 |
| W | 0.823681 | -3.422930 | -0.742789 |
| W | -2.334028 | -0.563698 | -3.360729 |
| W | 1.665679 | 2.630078 | -0.120650 |
| W | 1.330625 | -1.238897 | -3.259464 |
| W | -2.826610 | -2.664663 | -0.953946 |
| W | -2.081674 | 0.772360 | 2.528766 |
| W | -1.000942 | -2.249557 | 2.298210 |
| W | -3.918707 | 0.351363 | -0.708575 |
| W | 0.091962 | 2.276958 | -2.926655 |
| W | 2.981152 | -0.866858 | -0.347826 |
| O | -0.097877 | 1.696293 | -0.879572 |
| O | -0.588079 | -0.334221 | 1.475841 |
| O | 0.812862 | -1.144859 | -1.029719 |
| O | -2.126404 | -0.680475 | -1.248232 |
| O | -3.383333 | 0.373700 | 1.147443 |
| O | 2.702561 | 1.002911 | -0.544101 |
| O | -2.327496 | -2.565425 | 0.920513 |
| O | 1.159042 | 0.655577 | -3.282315 |
| O | 2.291643 | -0.703880 | 1.434475 |
| O | -1.418288 | 1.139399 | -3.389961 |
| O | 0.247455 | -3.091032 | 1.060112 |
| O | -2.969490 | 2.056788 | -0.832330 |
| O | -1.040072 | -3.382057 | -1.225029 |
| O | -1.672632 | 2.351323 | 1.459962 |
| O | -0.550215 | -1.338950 | -3.591843 |
| O | 1.393588 | 1.767932 | 1.598887 |
| O | 1.663402 | 3.068168 | -2.044309 |
| O | -2.261519 | -1.049906 | 3.227639 |
| O | 3.028863 | -1.063458 | -2.293562 |
| O | -4.405530 | -1.536354 | -0.571314 |
| O | -1.109157 | 3.601355 | -2.187230 |
| O | 2.605685 | -2.800672 | -0.267615 |
| O | -3.960435 | 0.290524 | -2.684428 |
| O | 0.517047 | -1.576388 | 3.356912 |
| O | -0.431692 | 1.080169 | 3.560329 |
| O | -3.006328 | -2.364878 | -2.887864 |
| O | 0.271427 | 3.911845 | 0.268834 |
| O | 1.280046 | -3.097263 | -2.608623 |
| O | -2.335201 | 4.685493 | -0.002552 |
| O | 2.204345 | 0.488248 | 4.007266 |
| O | 1.116677 | -5.147763 | -0.691692 |
| O | -2.899816 | -0.652292 | -5.027226 |
| O | 3.009082 | 3.702544 | 0.264272 |
| O | 1.978770 | -1.551960 | -4.855812 |
| O | -3.751950 | -4.164466 | -0.956402 |
| O | -3.134234 | 1.499684 | 3.739122 |
| O | -1.318884 | -3.614614 | 3.366351 |
| O | -5.569623 | 0.947749 | -0.564564 |
| O | 0.352346 | 3.105517 | -4.459094 |
| O | 4.703580 | -0.935573 | -0.039797 |
| H | 0.077834 | -0.572365 | -0.687513 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 85 |
| 3,+1 | 43 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.504764 | 3.153950 | -0.274325 | 0.4361414E+07 |
| 2 | 1.083239 | 0.191225 | 2.680726 | 0.4361414E+07 |
| 3 | 0.823681 | -3.422930 | -0.742789 | 0.4361414E+07 |
| 4 | -2.334028 | -0.563698 | -3.360729 | 0.4361414E+07 |
| 5 | 1.665679 | 2.630078 | -0.120650 | 0.4361414E+07 |
| 6 | 1.330625 | -1.238897 | -3.259464 | 0.4361414E+07 |
| 7 | -2.826610 | -2.664663 | -0.953946 | 0.4361414E+07 |
| 8 | -2.081674 | 0.772360 | 2.528766 | 0.4361414E+07 |
| 9 | -1.000942 | -2.249557 | 2.298210 | 0.4361414E+07 |
| 10 | -3.918707 | 0.351363 | -0.708575 | 0.4361414E+07 |
| 11 | 0.091962 | 2.276958 | -2.926655 | 0.4361414E+07 |
| 12 | 2.981152 | -0.866858 | -0.347826 | 0.4361414E+07 |
| 13 | -0.097877 | 1.696293 | -0.879572 | 0.3189516E+03 |
| 14 | -0.588079 | -0.334221 | 1.475841 | 0.3189511E+03 |
| 15 | 0.812862 | -1.144859 | -1.029719 | 0.3185223E+03 |
| 16 | -2.126404 | -0.680475 | -1.248232 | 0.3189515E+03 |
| 17 | -3.383333 | 0.373700 | 1.147443 | 0.3188888E+03 |
| 18 | 2.702561 | 1.002911 | -0.544101 | 0.3188900E+03 |
| 19 | -2.327496 | -2.565425 | 0.920513 | 0.3188910E+03 |
| 20 | 1.159042 | 0.655577 | -3.282315 | 0.3188891E+03 |
| 21 | 2.291643 | -0.703880 | 1.434475 | 0.3188851E+03 |
| 22 | -1.418288 | 1.139399 | -3.389961 | 0.3188863E+03 |
| 23 | 0.247455 | -3.091032 | 1.060112 | 0.3188834E+03 |
| 24 | -2.969490 | 2.056788 | -0.832330 | 0.3188938E+03 |
| 25 | -1.040072 | -3.382057 | -1.225029 | 0.3188829E+03 |
| 26 | -1.672632 | 2.351323 | 1.459962 | 0.3188924E+03 |
| 27 | -0.550215 | -1.338950 | -3.591843 | 0.3188860E+03 |
| 28 | 1.393588 | 1.767932 | 1.598887 | 0.3188861E+03 |
| 29 | 1.663402 | 3.068168 | -2.044309 | 0.3189916E+03 |
| 30 | -2.261519 | -1.049906 | 3.227639 | 0.3189953E+03 |
| 31 | 3.028863 | -1.063458 | -2.293562 | 0.3189582E+03 |
| 32 | -4.405530 | -1.536354 | -0.571314 | 0.3189953E+03 |
| 33 | -1.109157 | 3.601355 | -2.187230 | 0.3189993E+03 |
| 34 | 2.605685 | -2.800672 | -0.267615 | 0.3189592E+03 |
| 35 | -3.960435 | 0.290524 | -2.684428 | 0.3189949E+03 |
| 36 | 0.517047 | -1.576388 | 3.356912 | 0.3189948E+03 |
| 37 | -0.431692 | 1.080169 | 3.560329 | 0.3189948E+03 |
| 38 | -3.006328 | -2.364878 | -2.887864 | 0.3189949E+03 |
| 39 | 0.271427 | 3.911845 | 0.268834 | 0.3190000E+03 |
| 40 | 1.280046 | -3.097263 | -2.608623 | 0.3189584E+03 |
| 41 | -2.335201 | 4.685493 | -0.002552 | 0.3192655E+03 |
| 42 | 2.204345 | 0.488248 | 4.007266 | 0.3192717E+03 |
| 43 | 1.116677 | -5.147763 | -0.691692 | 0.3192800E+03 |
| 44 | -2.899816 | -0.652292 | -5.027226 | 0.3192716E+03 |
| 45 | 3.009082 | 3.702544 | 0.264272 | 0.3192723E+03 |
| 46 | 1.978770 | -1.551960 | -4.855812 | 0.3192765E+03 |
| 47 | -3.751950 | -4.164466 | -0.956402 | 0.3192708E+03 |
| 48 | -3.134234 | 1.499684 | 3.739122 | 0.3192726E+03 |
| 49 | -1.318884 | -3.614614 | 3.366351 | 0.3192709E+03 |
| 50 | -5.569623 | 0.947749 | -0.564564 | 0.3192724E+03 |
| 51 | 0.352346 | 3.105517 | -4.459094 | 0.3192728E+03 |
| 52 | 4.703580 | -0.935573 | -0.039797 | 0.3192769E+03 |
| 53 | 0.077834 | -0.572365 | -0.687513 | 0.4376775E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -4.810203 | 0.670018 | -0.634322 | 0.2283324E+00 | 0.9073952E+00 | 0.2975339E+01 | 0.6477828E+01 | 0.5130617E-02 | 0.3961471E+00 | -0.5654454E+00 | -0.1692983E+00 |
| 56 | -3.652182 | -2.056633 | -0.749068 | 0.1334100E+00 | 0.5093108E+00 | 0.9045343E+00 | 0.4712787E+01 | 0.5277181E-01 | 0.1848965E+00 | -0.2424654E+00 | -0.5756883E-01 |
| 59 | -3.403316 | 1.250916 | -0.768772 | 0.1346594E+00 | 0.5687429E+00 | 0.1022997E+01 | 0.4286391E+01 | 0.8421201E-02 | 0.1963677E+00 | -0.2505498E+00 | -0.5418202E-01 |
| 61 | -2.763430 | 0.562213 | 1.784494 | 0.1402758E+00 | 0.5942083E+00 | 0.1119833E+01 | 0.4391830E+01 | 0.9947707E-02 | 0.2077706E+00 | -0.2669892E+00 | -0.5921855E-01 |
| 62 | -0.784249 | -1.242393 | 1.874539 | 0.9607558E-01 | 0.3590089E+00 | 0.4126679E+00 | 0.3868384E+01 | 0.1515843E-01 | 0.1177008E+00 | -0.1456494E+00 | -0.2794861E-01 |
| 63 | -0.077832 | -0.572638 | 0.185088 | 0.1261455E-01 | 0.4993907E-01 | 0.5565639E-02 | 0.9432477E+00 | 0.2202509E+00 | 0.1028588E-01 | -0.8086999E-02 | 0.2198885E-02 |
| 64 | -1.200480 | 0.931513 | 3.061990 | 0.1361326E+00 | 0.5201693E+00 | 0.9460217E+00 | 0.4772418E+01 | 0.5570865E-01 | 0.1901309E+00 | -0.2502196E+00 | -0.6008862E-01 |
| 65 | -2.646867 | 1.162295 | 3.184740 | 0.2283404E+00 | 0.9078962E+00 | 0.2977005E+01 | 0.6474629E+01 | 0.4987079E-02 | 0.3962449E+00 | -0.5655157E+00 | -0.1692708E+00 |
| 68 | -2.278055 | 2.558005 | -0.566192 | 0.1499030E+00 | 0.6356090E+00 | 0.1293229E+01 | 0.4586064E+01 | 0.1383411E-01 | 0.2273908E+00 | -0.2958794E+00 | -0.6848856E-01 |
| 70 | -1.593621 | 2.713799 | 0.642910 | 0.1479992E+00 | 0.6269197E+00 | 0.1257387E+01 | 0.4551631E+01 | 0.1276769E-01 | 0.2233827E+00 | -0.2900356E+00 | -0.6665282E-01 |
| 71 | -1.290191 | 3.376348 | -1.285345 | 0.1250058E+00 | 0.4800158E+00 | 0.7854673E+00 | 0.4486505E+01 | 0.4768957E-01 | 0.1697357E+00 | -0.2194674E+00 | -0.4973173E-01 |
| 73 | -1.948121 | 3.982715 | -0.130661 | 0.2273110E+00 | 0.8993049E+00 | 0.2935393E+01 | 0.6487442E+01 | 0.7697937E-02 | 0.3929753E+00 | -0.5611244E+00 | -0.1681491E+00 |
| 74 | -0.561812 | 3.540059 | 0.011082 | 0.1243581E+00 | 0.4777762E+00 | 0.7768931E+00 | 0.4468676E+01 | 0.4613173E-01 | 0.1685888E+00 | -0.2177336E+00 | -0.4914477E-01 |
| 77 | 0.133632 | 0.305231 | -0.831739 | 0.1237513E-01 | 0.4918939E-01 | 0.5356096E-02 | 0.9275237E+00 | 0.2243149E+00 | 0.1009924E-01 | -0.7901142E-02 | 0.2198102E-02 |
| 78 | -0.323852 | 0.667401 | 0.291084 | 0.6523460E-02 | 0.2459604E-01 | 0.1052216E-02 | 0.6380842E+00 | 0.2100454E+00 | 0.4753271E-02 | -0.3357532E-02 | 0.1395739E-02 |
| 81 | 0.273566 | 0.660288 | 3.133692 | 0.1380879E+00 | 0.5265133E+00 | 0.9746754E+00 | 0.4828323E+01 | 0.5894879E-01 | 0.1936762E+00 | -0.2557241E+00 | -0.6204790E-01 |
| 82 | -0.805677 | -2.304598 | -2.363349 | 0.6506375E-02 | 0.2626476E-01 | 0.1021930E-02 | 0.5949379E+00 | 0.1781320E+01 | 0.5028538E-02 | -0.3490888E-02 | 0.1537651E-02 |
| 92 | 0.777085 | -0.746238 | 3.024952 | 0.1346501E+00 | 0.5112547E+00 | 0.9172341E+00 | 0.4767824E+01 | 0.5655868E-01 | 0.1867746E+00 | -0.2457356E+00 | -0.5896097E-01 |
| 94 | 0.203438 | -0.086732 | 2.055580 | 0.9577068E-01 | 0.3578029E+00 | 0.4097618E+00 | 0.3860915E+01 | 0.1474324E-01 | 0.1171941E+00 | -0.1449375E+00 | -0.2774336E-01 |
| 95 | 1.245202 | 1.021876 | 2.093603 | 0.1411173E+00 | 0.5976049E+00 | 0.1131535E+01 | 0.4410620E+01 | 0.1046675E-01 | 0.2094261E+00 | -0.2694511E+00 | -0.6002492E-01 |
| 100 | 2.220717 | -1.143425 | -2.731298 | 0.1373933E+00 | 0.5371148E+00 | 0.9856436E+00 | 0.4693410E+01 | 0.4330594E-01 | 0.1945567E+00 | -0.2548346E+00 | -0.6027795E-01 |
| 103 | 2.987264 | -0.970850 | -1.379575 | 0.1392557E+00 | 0.5441868E+00 | 0.1014940E+01 | 0.4737546E+01 | 0.4503715E-01 | 0.1981191E+00 | -0.2601914E+00 | -0.6207235E-01 |
| 104 | 1.849988 | -0.992076 | -0.685851 | 0.6321046E-01 | 0.2420393E+00 | 0.1665272E+00 | 0.2855676E+01 | 0.4710155E-01 | 0.6913928E-01 | -0.7776875E-01 | -0.8629467E-02 |
| 105 | 2.601431 | -0.773362 | 0.595432 | 0.1483648E+00 | 0.6227065E+00 | 0.1251022E+01 | 0.4601308E+01 | 0.8875974E-02 | 0.2231704E+00 | -0.2906642E+00 | -0.6749381E-01 |
| 107 | 3.910689 | -0.905422 | -0.182744 | 0.2348135E+00 | 0.8945075E+00 | 0.3049851E+01 | 0.6884953E+01 | 0.1591881E-02 | 0.4056947E+00 | -0.5877625E+00 | -0.1820678E+00 |
| 111 | -2.466248 | -1.622750 | -1.112346 | 0.9615633E-01 | 0.3591960E+00 | 0.4133121E+00 | 0.3871787E+01 | 0.1505565E-01 | 0.1178131E+00 | -0.1458272E+00 | -0.2801410E-01 |
| 112 | -2.807527 | -1.076784 | 1.001951 | 0.6973275E-02 | 0.2806071E-01 | 0.1205347E-02 | 0.6250421E+00 | 0.1571245E+01 | 0.5407581E-02 | -0.3799986E-02 | 0.1607595E-02 |
| 113 | -2.680979 | -1.515446 | -3.098069 | 0.1331811E+00 | 0.5054764E+00 | 0.8950500E+00 | 0.4734964E+01 | 0.5462046E-01 | 0.1839716E+00 | -0.2415741E+00 | -0.5760250E-01 |
| 116 | -1.871672 | -3.034668 | -1.090019 | 0.1383992E+00 | 0.5867786E+00 | 0.1088989E+01 | 0.4348722E+01 | 0.1303740E-01 | 0.2041188E+00 | -0.2615429E+00 | -0.5742415E-01 |
| 118 | -1.172042 | -2.982468 | 2.878144 | 0.2277392E+00 | 0.9070872E+00 | 0.2964849E+01 | 0.6451990E+01 | 0.5768031E-02 | 0.3950361E+00 | -0.5633004E+00 | -0.1682643E+00 |
| 121 | 0.649267 | 1.409446 | -3.106584 | 0.1285897E+00 | 0.5450193E+00 | 0.9283905E+00 | 0.4142013E+01 | 0.8928414E-02 | 0.1848981E+00 | -0.2335413E+00 | -0.4864326E-01 |
| 122 | -1.336758 | -0.525363 | 0.104537 | 0.6522370E-02 | 0.2461347E-01 | 0.1051279E-02 | 0.6374548E+00 | 0.2116533E+00 | 0.4755994E-02 | -0.3358620E-02 | 0.1397374E-02 |
| 123 | -1.094652 | 0.493911 | -1.073793 | 0.6540929E-02 | 0.2467131E-01 | 0.1059975E-02 | 0.6389792E+00 | 0.2072007E+00 | 0.4768737E-02 | -0.3369647E-02 | 0.1399090E-02 |
| 126 | -0.741933 | -0.722192 | -0.990830 | 0.1258523E-01 | 0.4983739E-01 | 0.5538457E-02 | 0.9415129E+00 | 0.2205185E+00 | 0.1026134E-01 | -0.8063329E-02 | 0.2198010E-02 |
| 127 | 0.983135 | -4.353455 | -0.716035 | 0.2353018E+00 | 0.8958949E+00 | 0.3062544E+01 | 0.6898133E+01 | 0.1241964E-02 | 0.4068159E+00 | -0.5896581E+00 | -0.1828422E+00 |
| 128 | 1.061461 | -3.231609 | -1.730146 | 0.1420586E+00 | 0.5549678E+00 | 0.1059916E+01 | 0.4802398E+01 | 0.4642265E-01 | 0.2035437E+00 | -0.2683453E+00 | -0.6480170E-01 |
| 131 | 1.880502 | 0.794105 | -1.880299 | 0.6514484E-02 | 0.2631715E-01 | 0.1030216E-02 | 0.5949872E+00 | 0.1687165E+01 | 0.5038624E-02 | -0.3497960E-02 | 0.1540664E-02 |
| 132 | 0.741046 | 2.145987 | -0.522624 | 0.9368081E-01 | 0.3515398E+00 | 0.3912395E+00 | 0.3787823E+01 | 0.1551435E-01 | 0.1140721E+00 | -0.1402592E+00 | -0.2618712E-01 |
| 133 | 2.388420 | 3.211241 | 0.083990 | 0.2280570E+00 | 0.9095669E+00 | 0.2977081E+01 | 0.6449376E+01 | 0.4431092E-02 | 0.3960169E+00 | -0.5646421E+00 | -0.1686252E+00 |
| 134 | 1.762890 | -3.074744 | -0.491979 | 0.1427035E+00 | 0.5575091E+00 | 0.1070359E+01 | 0.4816728E+01 | 0.4717508E-01 | 0.2048086E+00 | -0.2702399E+00 | -0.6543130E-01 |
| 135 | -2.232076 | -0.628682 | -2.253001 | 0.9586072E-01 | 0.3581990E+00 | 0.4107793E+00 | 0.3862690E+01 | 0.1491990E-01 | 0.1173503E+00 | -0.1451509E+00 | -0.2780058E-01 |
| 136 | -0.705448 | 1.662372 | -3.163716 | 0.1379179E+00 | 0.5806871E+00 | 0.1071282E+01 | 0.4368897E+01 | 0.9093829E-02 | 0.2024879E+00 | -0.2598041E+00 | -0.5731616E-01 |
| 137 | -2.169418 | -0.197715 | 2.886606 | 0.1396038E+00 | 0.5333802E+00 | 0.1000119E+01 | 0.4853686E+01 | 0.5941982E-01 | 0.1967659E+00 | -0.2601867E+00 | -0.6342082E-01 |
| 138 | -1.837512 | 0.337020 | -3.366266 | 0.1422935E+00 | 0.6025722E+00 | 0.1151511E+01 | 0.4435195E+01 | 0.1109296E-01 | 0.2117839E+00 | -0.2729247E+00 | -0.6114085E-01 |
| 140 | -0.145797 | 2.021799 | 1.481013 | 0.7060762E-02 | 0.2840087E-01 | 0.1242124E-02 | 0.6305229E+00 | 0.1482770E+01 | 0.5479620E-02 | -0.3859022E-02 | 0.1620598E-02 |
| 141 | -0.761125 | 2.396173 | -0.595794 | 0.9851216E-01 | 0.3664340E+00 | 0.4345840E+00 | 0.3951547E+01 | 0.1214984E-01 | 0.1214049E+00 | -0.1512013E+00 | -0.2979638E-01 |
| 144 | -0.342575 | -2.687655 | 1.629878 | 0.1366776E+00 | 0.5792386E+00 | 0.1059597E+01 | 0.4314378E+01 | 0.1233842E-01 | 0.2006670E+00 | -0.2565244E+00 | -0.5585737E-01 |
| 146 | -0.194486 | -1.883658 | 2.847126 | 0.1366418E+00 | 0.5200862E+00 | 0.9494144E+00 | 0.4802976E+01 | 0.6015441E-01 | 0.1907628E+00 | -0.2515040E+00 | -0.6074122E-01 |
| 147 | -0.005016 | 1.978583 | -1.852502 | 0.9335745E-01 | 0.3505322E+00 | 0.3884059E+00 | 0.3776883E+01 | 0.1550912E-01 | 0.1135853E+00 | -0.1395376E+00 | -0.2595228E-01 |
| 148 | 0.233535 | 2.727224 | -3.750706 | 0.2281123E+00 | 0.9099528E+00 | 0.2978963E+01 | 0.6449242E+01 | 0.4217704E-02 | 0.3961799E+00 | -0.5648716E+00 | -0.1686917E+00 |
| 149 | 0.922138 | 2.685063 | -2.448265 | 0.1369593E+00 | 0.5194257E+00 | 0.9519658E+00 | 0.4827724E+01 | 0.5859023E-01 | 0.1910561E+00 | -0.2522558E+00 | -0.6119968E-01 |
| 153 | 1.220228 | -1.850641 | 1.222268 | 0.6505290E-02 | 0.2626116E-01 | 0.1021662E-02 | 0.5948540E+00 | 0.1779528E+01 | 0.5027758E-02 | -0.3490226E-02 | 0.1537532E-02 |
| 154 | 1.297056 | -2.216701 | -2.897807 | 0.1345674E+00 | 0.5268195E+00 | 0.9428213E+00 | 0.4622225E+01 | 0.4084941E-01 | 0.1892648E+00 | -0.2468248E+00 | -0.5755997E-01 |
| 156 | 0.795014 | -2.240967 | -0.878667 | 0.6227551E-01 | 0.2386128E+00 | 0.1607518E+00 | 0.2825627E+01 | 0.4598137E-01 | 0.6786175E-01 | -0.7607030E-01 | -0.8208549E-02 |
| 157 | 2.204524 | 1.759122 | -0.340964 | 0.1279295E+00 | 0.5423511E+00 | 0.9184370E+00 | 0.4126838E+01 | 0.8832340E-02 | 0.1836500E+00 | -0.2317122E+00 | -0.4806220E-01 |
| 158 | 2.763700 | -1.887146 | -0.309005 | 0.1339419E+00 | 0.5243794E+00 | 0.9331113E+00 | 0.4607812E+01 | 0.4003329E-01 | 0.1880733E+00 | -0.2450517E+00 | -0.5697845E-01 |
| 160 | -3.329192 | -3.471035 | -0.958017 | 0.2277003E+00 | 0.9067925E+00 | 0.2963284E+01 | 0.6452253E+01 | 0.5734644E-02 | 0.3949177E+00 | -0.5631373E+00 | -0.1682196E+00 |
| 161 | -2.911840 | -2.494486 | -1.976457 | 0.1380614E+00 | 0.5253104E+00 | 0.9709759E+00 | 0.4837836E+01 | 0.6224223E-01 | 0.1934420E+00 | -0.2555563E+00 | -0.6211436E-01 |
| 164 | -1.665999 | -1.605177 | 2.778739 | 0.1351672E+00 | 0.5156801E+00 | 0.9304079E+00 | 0.4757202E+01 | 0.5510194E-01 | 0.1881631E+00 | -0.2474062E+00 | -0.5924309E-01 |
| 165 | -2.151656 | 1.571278 | -2.074138 | 0.7005673E-02 | 0.2818763E-01 | 0.1218446E-02 | 0.6270532E+00 | 0.1540683E+01 | 0.5434402E-02 | -0.3821897E-02 | 0.1612505E-02 |
| 166 | -4.161855 | -0.652183 | -0.635595 | 0.1415655E+00 | 0.5410436E+00 | 0.1031764E+01 | 0.4897528E+01 | 0.6154545E-01 | 0.2005813E+00 | -0.2659016E+00 | -0.6532036E-01 |
| 167 | -1.862879 | 1.602851 | 1.949456 | 0.1365704E+00 | 0.5770593E+00 | 0.1054569E+01 | 0.4325009E+01 | 0.8637716E-02 | 0.2001676E+00 | -0.2560705E+00 | -0.5590283E-01 |
| 168 | -0.548392 | 2.970429 | -2.523288 | 0.1488615E+00 | 0.5656412E+00 | 0.1147794E+01 | 0.5093808E+01 | 0.6525688E-01 | 0.2143264E+00 | -0.2872424E+00 | -0.7291606E-01 |
| 169 | 0.508533 | -3.233983 | 0.211753 | 0.1469074E+00 | 0.6175090E+00 | 0.1225858E+01 | 0.4564318E+01 | 0.8684427E-02 | 0.2203560E+00 | -0.2863347E+00 | -0.6597871E-01 |
| 170 | 1.227603 | -0.230075 | -3.261023 | 0.1543761E+00 | 0.6483335E+00 | 0.1363290E+01 | 0.4721878E+01 | 0.1161965E-01 | 0.2356119E+00 | -0.3091404E+00 | -0.7352853E-01 |
| 171 | -2.549492 | -2.604699 | 0.038748 | 0.1394610E+00 | 0.5892082E+00 | 0.1100578E+01 | 0.4386309E+01 | 0.9139137E-02 | 0.2058867E+00 | -0.2644714E+00 | -0.5858469E-01 |
| 172 | -3.620216 | 0.366047 | 0.274542 | 0.1429893E+00 | 0.6056436E+00 | 0.1166769E+01 | 0.4448724E+01 | 0.1085589E-01 | 0.2132048E+00 | -0.2749987E+00 | -0.6179390E-01 |
| 173 | -3.925288 | 0.317507 | -1.753398 | 0.1337314E+00 | 0.5110170E+00 | 0.9095575E+00 | 0.4715924E+01 | 0.5277676E-01 | 0.1855827E+00 | -0.2434112E+00 | -0.5782847E-01 |
| 174 | -1.296851 | 0.190186 | 1.983145 | 0.9327704E-01 | 0.3495694E+00 | 0.3863515E+00 | 0.3781850E+01 | 0.1381265E-01 | 0.1133457E+00 | -0.1392990E+00 | -0.2595334E-01 |
| 175 | -1.382105 | -0.967085 | -3.472268 | 0.1334677E+00 | 0.5651784E+00 | 0.1005739E+01 | 0.4249991E+01 | 0.1032776E-01 | 0.1942799E+00 | -0.2472651E+00 | -0.5298526E-01 |
| 176 | -0.169428 | -3.387409 | -0.992267 | 0.1454440E+00 | 0.6111884E+00 | 0.1199793E+01 | 0.4535216E+01 | 0.7855025E-02 | 0.2173594E+00 | -0.2819216E+00 | -0.6456226E-01 |
| 177 | 1.717235 | -0.278600 | 2.007434 | 0.1353725E+00 | 0.5732073E+00 | 0.1036583E+01 | 0.4290607E+01 | 0.1120788E-01 | 0.1980098E+00 | -0.2527179E+00 | -0.5470803E-01 |
| 178 | 0.915930 | 3.299561 | 0.084663 | 0.1493231E+00 | 0.5675779E+00 | 0.1155562E+01 | 0.5102694E+01 | 0.6625011E-01 | 0.2152703E+00 | -0.2886462E+00 | -0.7337586E-01 |
| 179 | -2.983351 | -0.192641 | -0.996227 | 0.9307024E-01 | 0.3485440E+00 | 0.3840938E+00 | 0.3778971E+01 | 0.1364765E-01 | 0.1129714E+00 | -0.1388068E+00 | -0.2583541E-01 |
| 180 | 2.817648 | 0.128147 | -0.447573 | 0.1550740E+00 | 0.6512569E+00 | 0.1376386E+01 | 0.4736153E+01 | 0.1209644E-01 | 0.2370617E+00 | -0.3113091E+00 | -0.7424744E-01 |
| 181 | -1.697573 | -2.411094 | 1.556014 | 0.1408248E+00 | 0.5949426E+00 | 0.1123697E+01 | 0.4415063E+01 | 0.9558011E-02 | 0.2086033E+00 | -0.2684710E+00 | -0.5986766E-01 |
| 182 | 1.517160 | 2.159533 | 0.786318 | 0.1392845E+00 | 0.5866089E+00 | 0.1094470E+01 | 0.4396452E+01 | 0.9450419E-02 | 0.2052264E+00 | -0.2638006E+00 | -0.5857417E-01 |
| 183 | -3.188755 | -0.109825 | -2.989329 | 0.1404350E+00 | 0.5355552E+00 | 0.1011971E+01 | 0.4882037E+01 | 0.6150761E-01 | 0.1982009E+00 | -0.2625129E+00 | -0.6431207E-01 |
| 185 | 0.326318 | -1.282986 | -3.424285 | 0.1503910E+00 | 0.6312634E+00 | 0.1288134E+01 | 0.4642719E+01 | 0.9768231E-02 | 0.2273263E+00 | -0.2968368E+00 | -0.6951048E-01 |
| 186 | 1.043714 | -1.173803 | -2.108838 | 0.6306805E-01 | 0.2412661E+00 | 0.1654727E+00 | 0.2854079E+01 | 0.4711317E-01 | 0.6890236E-01 | -0.7748820E-01 | -0.8585841E-02 |
| 187 | 1.684286 | 0.349685 | 3.399220 | 0.2278330E+00 | 0.9075392E+00 | 0.2967885E+01 | 0.6453204E+01 | 0.5593639E-02 | 0.3952788E+00 | -0.5636729E+00 | -0.1683940E+00 |
| 188 | 0.239132 | -0.697974 | -0.762590 | 0.3183642E+00 | -0.1687632E+01 | 0.5905494E+01 | -0.6060974E+01 | 0.2530994E-04 | 0.1449236E+00 | -0.7117554E+00 | -0.5668317E+00 |
| 189 | 1.655333 | 2.849341 | -1.140816 | 0.1353537E+00 | 0.5135509E+00 | 0.9277546E+00 | 0.4787916E+01 | 0.5704867E-01 | 0.1880434E+00 | -0.2476991E+00 | -0.5965570E-01 |
| 190 | 1.681586 | -1.409059 | -4.120102 | 0.2348070E+00 | 0.8942474E+00 | 0.3049193E+01 | 0.6886635E+01 | 0.1553047E-02 | 0.4056394E+00 | -0.5877169E+00 | -0.1820775E+00 |
| 191 | -2.643352 | -0.613580 | -4.257678 | 0.2277669E+00 | 0.9073865E+00 | 0.2966319E+01 | 0.6451173E+01 | 0.5733116E-02 | 0.3951356E+00 | -0.5634245E+00 | -0.1682889E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.877520 | -0.277822 | 0.378671 | 0.5174595E-02 | 0.2147179E-01 | 0.3474760E-03 | 0.4968274E+00 | -0.1375944E+01 | 0.4023122E-02 | -0.2678297E-02 | 0.1344825E-02 |
| 57 | -2.959067 | -1.107743 | 0.676430 | 0.6774672E-02 | 0.2830185E-01 | 0.8253240E-03 | 0.5905801E+00 | -0.2013917E+01 | 0.5413412E-02 | -0.3751363E-02 | 0.1662049E-02 |
| 58 | -2.383547 | 1.267244 | -2.101053 | 0.6767791E-02 | 0.2832623E-01 | 0.8110280E-03 | 0.5890733E+00 | -0.1927071E+01 | 0.5416297E-02 | -0.3751037E-02 | 0.1665260E-02 |
| 60 | -2.645893 | 1.570634 | 0.578890 | 0.1183695E-01 | 0.5987814E-01 | 0.2397160E-02 | 0.7075290E+00 | -0.1252190E+01 | 0.1174492E-01 | -0.8520305E-02 | 0.3224615E-02 |
| 66 | -1.175818 | 0.655914 | -1.663022 | 0.5300796E-02 | 0.2176057E-01 | 0.3602441E-03 | 0.5103224E+00 | -0.1385663E+01 | 0.4089467E-02 | -0.2738790E-02 | 0.1350677E-02 |
| 69 | -1.907020 | 1.814805 | -2.015694 | 0.6819910E-02 | 0.2845823E-01 | 0.8409550E-03 | 0.5938860E+00 | -0.2051976E+01 | 0.5447244E-02 | -0.3779931E-02 | 0.1667313E-02 |
| 72 | -0.687995 | 1.100695 | 0.591632 | 0.5241171E-02 | 0.2174106E-01 | 0.3607017E-03 | 0.5012406E+00 | -0.1388622E+01 | 0.4077573E-02 | -0.2719880E-02 | 0.1357693E-02 |
| 75 | -1.586118 | 0.898295 | -0.996911 | 0.5250436E-02 | 0.2180306E-01 | 0.3626871E-03 | 0.5012888E+00 | -0.1388643E+01 | 0.4089244E-02 | -0.2727724E-02 | 0.1361520E-02 |
| 79 | 0.112335 | 0.945290 | 0.620941 | 0.5301605E-02 | 0.2176642E-01 | 0.3609194E-03 | 0.5103150E+00 | -0.1386765E+01 | 0.4090559E-02 | -0.2739513E-02 | 0.1351046E-02 |
| 83 | -0.274773 | 0.149931 | -3.383525 | 0.1194283E-01 | 0.6023350E-01 | 0.2425220E-02 | 0.7138717E+00 | -0.1254941E+01 | 0.1183054E-01 | -0.8602708E-02 | 0.3227834E-02 |
| 84 | -0.211546 | 1.750472 | 1.751271 | 0.6808248E-02 | 0.2852667E-01 | 0.8167794E-03 | 0.5907735E+00 | -0.1898572E+01 | 0.5456645E-02 | -0.3781623E-02 | 0.1675023E-02 |
| 85 | 1.741914 | 1.126845 | -1.844005 | 0.6333399E-02 | 0.2647204E-01 | 0.7110609E-03 | 0.5643569E+00 | -0.1952913E+01 | 0.5034493E-02 | -0.3450976E-02 | 0.1583517E-02 |
| 86 | -0.609118 | -1.003026 | -1.896717 | 0.6291223E-02 | 0.2647813E-01 | 0.4800510E-03 | 0.5579787E+00 | -0.1291304E+01 | 0.5028615E-02 | -0.3437697E-02 | 0.1590918E-02 |
| 87 | 0.566678 | 0.378843 | -1.680670 | 0.6217171E-02 | 0.2619079E-01 | 0.4687094E-03 | 0.5530773E+00 | -0.1289257E+01 | 0.4968696E-02 | -0.3389694E-02 | 0.1579002E-02 |
| 90 | 0.789247 | -0.689552 | 0.578016 | 0.6290749E-02 | 0.2648181E-01 | 0.4801590E-03 | 0.5578311E+00 | -0.1291286E+01 | 0.5029152E-02 | -0.3437850E-02 | 0.1591302E-02 |
| 93 | 1.068560 | 0.492494 | -0.788920 | 0.6225673E-02 | 0.2625387E-01 | 0.4709151E-03 | 0.5530068E+00 | -0.1289174E+01 | 0.4980584E-02 | -0.3397703E-02 | 0.1582882E-02 |
| 96 | -1.423677 | -0.689507 | 2.352220 | 0.3999544E-01 | 0.1433100E+00 | 0.2722535E-01 | 0.2249163E+01 | -0.2948744E+01 | 0.3731530E-01 | -0.3880311E-01 | -0.1487812E-02 |
| 98 | 1.694281 | -1.944233 | -0.625160 | 0.3174868E-01 | 0.1259377E+00 | 0.2191489E-01 | 0.1741808E+01 | -0.3990377E+01 | 0.3012958E-01 | -0.2877474E-01 | 0.1354836E-02 |
| 99 | -0.619440 | 2.654929 | -1.510853 | 0.4021147E-01 | 0.1442839E+00 | 0.2759608E-01 | 0.2254128E+01 | -0.2952492E+01 | 0.3759874E-01 | -0.3912652E-01 | -0.1527776E-02 |
| 101 | 1.896254 | -1.071185 | -1.658292 | 0.3194519E-01 | 0.1270302E+00 | 0.2233345E-01 | 0.1744678E+01 | -0.4043651E+01 | 0.3040616E-01 | -0.2905476E-01 | 0.1351400E-02 |
| 102 | 1.380662 | -1.942262 | 0.932167 | 0.6348189E-02 | 0.2678644E-01 | 0.7416859E-03 | 0.5599053E+00 | -0.2034628E+01 | 0.5089318E-02 | -0.3482026E-02 | 0.1607292E-02 |
| 106 | 1.965443 | 0.501477 | -1.891371 | 0.6398574E-02 | 0.2697244E-01 | 0.7715775E-03 | 0.5634190E+00 | -0.2184583E+01 | 0.5128607E-02 | -0.3514103E-02 | 0.1614504E-02 |
| 109 | -1.581449 | -1.036519 | 0.307510 | 0.5354502E-02 | 0.2201513E-01 | 0.3728512E-03 | 0.5129681E+00 | -0.1396973E+01 | 0.4139733E-02 | -0.2775683E-02 | 0.1364050E-02 |
| 110 | -2.568687 | -1.513105 | -2.076078 | 0.4050390E-01 | 0.1479069E+00 | 0.2916802E-01 | 0.2225629E+01 | -0.3065870E+01 | 0.3836723E-01 | -0.3975773E-01 | -0.1390502E-02 |
| 115 | -2.605549 | -1.027279 | 1.303807 | 0.6765313E-02 | 0.2828671E-01 | 0.8203727E-03 | 0.5895363E+00 | -0.1990510E+01 | 0.5409286E-02 | -0.3746896E-02 | 0.1662391E-02 |
| 117 | -1.032842 | -2.974968 | 0.242946 | 0.1193473E-01 | 0.6025154E-01 | 0.2421195E-02 | 0.7128524E+00 | -0.1247370E+01 | 0.1183153E-01 | -0.8600167E-02 | 0.3231360E-02 |
| 119 | -0.727738 | 0.167395 | -0.980336 | 0.5803609E-02 | 0.2201649E-01 | 0.4200811E-03 | 0.5866269E+00 | -0.1551129E+01 | 0.4207559E-02 | -0.2910996E-02 | 0.1296563E-02 |
| 120 | -0.523754 | 0.373232 | 2.517541 | 0.4000270E-01 | 0.1438242E+00 | 0.2745481E-01 | 0.2241799E+01 | -0.2970929E+01 | 0.3740508E-01 | -0.3885410E-01 | -0.1449024E-02 |
| 124 | -0.770571 | -1.674689 | -1.123081 | 0.6245480E-02 | 0.2628471E-01 | 0.4726451E-03 | 0.5552898E+00 | -0.1290624E+01 | 0.4988935E-02 | -0.3406695E-02 | 0.1582241E-02 |
| 125 | -0.176354 | 0.293216 | -0.002065 | 0.5798094E-02 | 0.2199094E-01 | 0.4200856E-03 | 0.5863788E+00 | -0.1554409E+01 | 0.4202448E-02 | -0.2907163E-02 | 0.1295286E-02 |
| 130 | 2.094978 | 0.679962 | 0.815500 | 0.1192838E-01 | 0.6014875E-01 | 0.2417945E-02 | 0.7134374E+00 | -0.1254316E+01 | 0.1181281E-01 | -0.8588426E-02 | 0.3224381E-02 |
| 139 | -0.909903 | -0.564383 | -0.131609 | 0.5828570E-02 | 0.2208685E-01 | 0.4273297E-03 | 0.5889557E+00 | -0.1566282E+01 | 0.4223150E-02 | -0.2924586E-02 | 0.1298564E-02 |
| 142 | -0.093497 | 2.225822 | 1.194706 | 0.6862432E-02 | 0.2865013E-01 | 0.8472770E-03 | 0.5960509E+00 | -0.2020951E+01 | 0.5486560E-02 | -0.3810588E-02 | 0.1675972E-02 |
| 143 | -0.466025 | -2.356847 | -2.336826 | 0.6348180E-02 | 0.2679954E-01 | 0.7421200E-03 | 0.5596302E+00 | -0.2032052E+01 | 0.5091500E-02 | -0.3483115E-02 | 0.1608385E-02 |
| 145 | 0.120466 | -1.473921 | 0.456501 | 0.6256499E-02 | 0.2631726E-01 | 0.4737586E-03 | 0.5562348E+00 | -0.1290395E+01 | 0.4996150E-02 | -0.3412986E-02 | 0.1583164E-02 |
| 150 | 0.776594 | 2.392478 | -1.457442 | 0.3990646E-01 | 0.1451241E+00 | 0.2809280E-01 | 0.2212818E+01 | -0.3058370E+01 | 0.3756789E-01 | -0.3885477E-01 | -0.1286874E-02 |
| 151 | 0.054936 | 2.808145 | -0.304399 | 0.4020376E-01 | 0.1441921E+00 | 0.2752848E-01 | 0.2254841E+01 | -0.2939817E+01 | 0.3757912E-01 | -0.3911021E-01 | -0.1531088E-02 |
| 152 | 1.015347 | -2.097434 | -1.822296 | 0.3182033E-01 | 0.1265436E+00 | 0.2217725E-01 | 0.1739992E+01 | -0.4058596E+01 | 0.3026498E-01 | -0.2889405E-01 | 0.1370929E-02 |
| 155 | 1.054251 | -1.744605 | 1.456979 | 0.6392736E-02 | 0.2660014E-01 | 0.7532137E-03 | 0.5704364E+00 | -0.2217468E+01 | 0.5065593E-02 | -0.3481152E-02 | 0.1584441E-02 |
| 159 | -3.055835 | -0.190493 | -1.945402 | 0.3998160E-01 | 0.1437753E+00 | 0.2741862E-01 | 0.2240591E+01 | -0.2964333E+01 | 0.3738511E-01 | -0.3882640E-01 | -0.1441291E-02 |
| 162 | -1.100901 | -2.227820 | -2.360547 | 0.6395100E-02 | 0.2660476E-01 | 0.7539445E-03 | 0.5706888E+00 | -0.2222146E+01 | 0.5066754E-02 | -0.3482317E-02 | 0.1584437E-02 |
| 163 | -3.263739 | -1.112181 | -0.911220 | 0.3996976E-01 | 0.1430907E+00 | 0.2713475E-01 | 0.2250200E+01 | -0.2943818E+01 | 0.3726438E-01 | -0.3875610E-01 | -0.1491719E-02 |
| 184 | -0.034826 | -0.948957 | 2.419629 | 0.4048177E-01 | 0.1477547E+00 | 0.2910743E-01 | 0.2225893E+01 | -0.3064719E+01 | 0.3832937E-01 | -0.3972007E-01 | -0.1390697E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 67 | 0.842397 | 0.346722 | 0.254591 | 0.3063289E-02 | 0.1284302E-01 | 0.5818025E-04 | 0.3466777E+00 | -0.2734185E+00 | 0.2326019E-02 | -0.1441284E-02 | 0.8847355E-03 |
| 76 | -0.419281 | 0.063536 | -1.980659 | 0.3059808E-02 | 0.1281537E-01 | 0.5770415E-04 | 0.3467680E+00 | -0.2695448E+00 | 0.2321060E-02 | -0.1438277E-02 | 0.8827824E-03 |
| 80 | -0.251548 | 1.326375 | 0.876581 | 0.4517361E-02 | 0.1950367E-01 | 0.1439253E-03 | 0.4361523E+00 | -0.4269150E+00 | 0.3605051E-02 | -0.2334186E-02 | 0.1270865E-02 |
| 88 | -0.716831 | -1.711293 | -1.832623 | 0.4741797E-02 | 0.2009268E-01 | 0.1452958E-03 | 0.4590010E+00 | -0.4165825E+00 | 0.3733053E-02 | -0.2442936E-02 | 0.1290116E-02 |
| 89 | -1.535689 | 0.687838 | 0.062799 | 0.2599138E-02 | 0.1056386E-01 | 0.3862141E-04 | 0.3205084E+00 | -0.3635248E+00 | 0.1901719E-02 | -0.1162472E-02 | 0.7392466E-03 |
| 91 | 0.753936 | -1.380883 | 0.772079 | 0.4743443E-02 | 0.2009928E-01 | 0.1454024E-03 | 0.4591156E+00 | -0.4158570E+00 | 0.3734376E-02 | -0.2443931E-02 | 0.1290444E-02 |
| 97 | -0.821341 | -1.611915 | -0.049007 | 0.3090220E-02 | 0.1295297E-01 | 0.5983109E-04 | 0.3487863E+00 | -0.2846478E+00 | 0.2347072E-02 | -0.1455900E-02 | 0.8911720E-03 |
| 108 | -1.624804 | 1.019167 | -1.555343 | 0.4510675E-02 | 0.1948426E-01 | 0.1433675E-03 | 0.4355103E+00 | -0.4324048E+00 | 0.3600944E-02 | -0.2330822E-02 | 0.1270122E-02 |
| 114 | -2.066540 | -0.771361 | 0.548073 | 0.4502678E-02 | 0.1944133E-01 | 0.1429312E-03 | 0.4351830E+00 | -0.4374006E+00 | 0.3592745E-02 | -0.2325156E-02 | 0.1267589E-02 |
| 129 | 1.218720 | 0.572632 | -1.479134 | 0.4729615E-02 | 0.2004041E-01 | 0.1441953E-03 | 0.4582295E+00 | -0.4145157E+00 | 0.3722697E-02 | -0.2435293E-02 | 0.1287404E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 141 | 1 | 13 | 2.114336 | 2.114581 | 25 |
| 2 | 68 | 1 | 24 | 1.913258 | 1.913533 | 23 |
| 3 | 70 | 1 | 26 | 1.918370 | 1.918634 | 23 |
| 4 | 71 | 1 | 33 | 2.003966 | 2.004310 | 23 |
| 5 | 74 | 1 | 39 | 2.006061 | 2.006420 | 28 |
| 6 | 73 | 1 | 41 | 1.763268 | 1.763377 | 23 |
| 7 | 94 | 2 | 14 | 2.126299 | 2.126491 | 25 |
| 8 | 177 | 2 | 21 | 1.953098 | 1.953404 | 23 |
| 9 | 95 | 2 | 28 | 1.937188 | 1.937506 | 25 |
| 10 | 92 | 2 | 36 | 1.975413 | 1.975764 | 27 |
| 11 | 81 | 2 | 37 | 1.964418 | 1.964755 | 28 |
| 12 | 187 | 2 | 42 | 1.762046 | 1.762129 | 24 |
| 13 | 156 | 3 | 15 | 2.296096 | 2.297176 | 28 |
| 14 | 169 | 3 | 23 | 1.921625 | 1.921954 | 23 |
| 15 | 176 | 3 | 25 | 1.925566 | 1.925890 | 23 |
| 16 | 134 | 3 | 34 | 1.946415 | 1.946929 | 25 |
| 17 | 128 | 3 | 40 | 1.948247 | 1.948765 | 27 |
| 18 | 127 | 3 | 43 | 1.750287 | 1.750300 | 23 |
| 19 | 135 | 4 | 16 | 2.125885 | 2.126076 | 25 |
| 20 | 138 | 4 | 22 | 1.933901 | 1.934229 | 27 |
| 21 | 175 | 4 | 27 | 1.958677 | 1.958980 | 23 |
| 22 | 183 | 4 | 35 | 1.957621 | 1.957932 | 23 |
| 23 | 113 | 4 | 38 | 1.979859 | 1.980199 | 23 |
| 24 | 191 | 4 | 44 | 1.762151 | 1.762235 | 22 |
| 25 | 132 | 5 | 13 | 2.134959 | 2.135173 | 28 |
| 26 | 157 | 5 | 18 | 1.975375 | 1.975674 | 23 |
| 27 | 182 | 5 | 28 | 1.942714 | 1.943002 | 23 |
| 28 | 189 | 5 | 29 | 1.972915 | 1.973267 | 23 |
| 29 | 178 | 5 | 39 | 1.933537 | 1.933859 | 25 |
| 30 | 133 | 5 | 45 | 1.761555 | 1.761624 | 26 |
| 31 | 186 | 6 | 15 | 2.291001 | 2.292008 | 27 |
| 32 | 170 | 6 | 20 | 1.902365 | 1.902692 | 23 |
| 33 | 185 | 6 | 27 | 1.912602 | 1.912968 | 25 |
| 34 | 100 | 6 | 31 | 1.961570 | 1.962085 | 25 |
| 35 | 154 | 6 | 40 | 1.969689 | 1.970210 | 28 |
| 36 | 190 | 6 | 46 | 1.751121 | 1.751135 | 21 |
| 37 | 111 | 7 | 16 | 2.124594 | 2.124821 | 29 |
| 38 | 171 | 7 | 19 | 1.942308 | 1.942585 | 23 |
| 39 | 116 | 7 | 25 | 1.944185 | 1.944488 | 23 |
| 40 | 56 | 7 | 32 | 1.977998 | 1.978323 | 23 |
| 41 | 161 | 7 | 38 | 1.965250 | 1.965602 | 27 |
| 42 | 160 | 7 | 47 | 1.762291 | 1.762377 | 22 |
| 43 | 174 | 8 | 14 | 2.136351 | 2.136539 | 25 |
| 44 | 61 | 8 | 17 | 1.939406 | 1.939720 | 26 |
| 45 | 167 | 8 | 26 | 1.950072 | 1.950350 | 23 |
| 46 | 137 | 8 | 30 | 1.959954 | 1.960306 | 26 |
| 47 | 64 | 8 | 37 | 1.970104 | 1.970443 | 23 |
| 48 | 65 | 8 | 48 | 1.761205 | 1.761275 | 23 |
| 49 | 62 | 9 | 14 | 2.124914 | 2.125141 | 27 |
| 50 | 181 | 9 | 19 | 1.938444 | 1.938726 | 23 |
| 51 | 144 | 9 | 23 | 1.949221 | 1.949544 | 25 |
| 52 | 164 | 9 | 30 | 1.972830 | 1.973168 | 27 |
| 53 | 146 | 9 | 36 | 1.969340 | 1.969691 | 25 |
| 54 | 118 | 9 | 49 | 1.762212 | 1.762292 | 22 |
| 55 | 179 | 10 | 16 | 2.137352 | 2.137539 | 25 |
| 56 | 172 | 10 | 17 | 1.931820 | 1.932144 | 25 |
| 57 | 59 | 10 | 24 | 1.955711 | 1.955983 | 23 |
| 58 | 166 | 10 | 32 | 1.954306 | 1.954626 | 23 |
| 59 | 173 | 10 | 35 | 1.977230 | 1.977591 | 24 |
| 60 | 54 | 10 | 50 | 1.761232 | 1.761306 | 22 |
| 61 | 147 | 11 | 13 | 2.136296 | 2.136467 | 25 |
| 62 | 121 | 11 | 20 | 1.973330 | 1.973644 | 28 |
| 63 | 136 | 11 | 22 | 1.946677 | 1.946994 | 24 |
| 64 | 149 | 11 | 29 | 1.968240 | 1.968611 | 25 |
| 65 | 168 | 11 | 33 | 1.934803 | 1.935096 | 23 |
| 66 | 148 | 11 | 51 | 1.761442 | 1.761502 | 22 |
| 67 | 104 | 12 | 15 | 2.289922 | 2.290945 | 27 |
| 68 | 180 | 12 | 18 | 1.900572 | 1.900939 | 25 |
| 69 | 105 | 12 | 21 | 1.917962 | 1.918329 | 26 |
| 70 | 103 | 12 | 31 | 1.956225 | 1.956740 | 25 |
| 71 | 158 | 12 | 34 | 1.971560 | 1.972057 | 23 |
| 72 | 107 | 12 | 52 | 1.751104 | 1.751120 | 24 |
| 73 | 78 | 13 | 14 | 3.148214 | 3.148726 | 33 |
| 74 | 123 | 13 | 16 | 3.146403 | 3.146913 | 33 |
| 75 | 77 | 13 | 53 | 2.283543 | 2.367736 | 31 |
| 76 | 122 | 14 | 16 | 3.147524 | 3.148201 | 33 |
| 77 | 63 | 14 | 53 | 2.276017 | 2.358094 | 29 |
| 78 | 188 | 15 | 53 | 0.992533 | 0.992534 | 16 |
| 79 | 126 | 16 | 53 | 2.277006 | 2.359194 | 31 |
| 80 | 112 | 17 | 19 | 3.131252 | 3.134319 | 33 |
| 81 | 131 | 18 | 20 | 3.162421 | 3.166341 | 33 |
| 82 | 153 | 21 | 23 | 3.165020 | 3.169238 | 33 |
| 83 | 165 | 22 | 24 | 3.128786 | 3.132039 | 33 |
| 84 | 82 | 25 | 27 | 3.164815 | 3.169056 | 33 |
| 85 | 140 | 26 | 28 | 3.124316 | 3.127499 | 33 |
Timing
| Factor | |
|---|---|
| Cpu | 39595.43 |
| System | 1529.65 |
| Elapsed | 41989.23 |
Report data
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