GENERAL INFO
| Title: | /AsTaW As01Ta04W07O39-3H-iso-25643520 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114959 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsO39Ta4W7 |
| 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: | -8 |
| 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 | 0.70 |
| System | 0.03 |
| Elapsed | 2.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.36 |
| System | 0.05 |
| Elapsed | 1.93 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.46 |
| System | 0.07 |
| Elapsed | 3.58 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.90 |
| System | 0.06 |
| Elapsed | 1.45 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.46 |
| System | 0.07 |
| Elapsed | 3.65 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -373.6890 | eV |
| Kinetic Energy | 420.8272 | eV |
| Coulomb (Steric+OrbInt) Energy | -19.2872 | eV |
| XC Energy | -424.1276 | eV |
| Solvation | -75.7591 | eV |
| Total Bonding Energy | -472.0357 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061512 |
| Orthogonalized Fragments: | 0.00042158607551 |
| SCF: | 0.00031293636096 |
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 |
|---|---|---|---|
| -10.55383323 | -0.80676984 | -10.64846064 | 15.01412627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -13.71124122 | 4.30656708 | -3.66688397 | 21.87402039 | 15.82448697 | -8.16277917 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.368059 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.557 | 41.776 | 230.752 | 322.084 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 138.113 | 139.891 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 221.024 | 226.986 | |
| G (kJ.mol-1 // kcal.mol-1) | -45358.5 // -10840.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.154619 | -2.595884 | 2.597187 |
| Ta | -0.060052 | 2.570961 | 2.587590 |
| Ta | 2.595013 | -0.166859 | 2.622265 |
| Ta | 2.671985 | 0.039689 | -2.571112 |
| As | -0.058842 | -0.044112 | -0.006121 |
| W | 0.143300 | 2.474301 | -2.555838 |
| W | 2.543008 | -2.637424 | 0.054811 |
| W | 2.584987 | 2.547827 | -0.064083 |
| W | -2.559811 | 2.563257 | 0.152268 |
| W | -2.600983 | -2.500067 | -0.054390 |
| W | -2.633751 | -0.091896 | -2.524040 |
| W | -2.550415 | 0.134016 | 2.622772 |
| O | 0.942552 | -1.006403 | 0.978748 |
| O | -1.113459 | -0.961635 | -0.963733 |
| O | 0.963729 | 0.924487 | -0.979064 |
| O | -0.993212 | 0.980855 | 1.017513 |
| O | -3.087292 | -1.112737 | 1.169649 |
| O | 3.156316 | -1.203876 | -1.128952 |
| O | -3.069768 | 1.117460 | -1.110626 |
| O | 3.079917 | 1.251346 | 1.173809 |
| O | 1.398665 | -1.327993 | -3.191936 |
| O | 1.200743 | 1.209457 | 3.091913 |
| O | -1.198419 | 1.068661 | -3.002688 |
| O | -1.259039 | -1.145695 | 3.055623 |
| O | -1.192547 | 2.913232 | -1.161254 |
| O | -1.241789 | -2.999882 | 1.137296 |
| O | 1.148601 | 3.080696 | 1.094321 |
| O | 1.221318 | -3.053997 | -1.128399 |
| O | 3.420887 | -1.562091 | 1.507095 |
| O | -3.514451 | -1.518450 | -1.498207 |
| O | 3.426815 | 1.617590 | -1.498436 |
| O | -3.463063 | 1.523028 | 1.513352 |
| O | 1.503147 | -1.539430 | 3.553199 |
| O | 1.462162 | 1.475415 | -3.463954 |
| O | -1.610899 | 1.544779 | 3.473725 |
| O | -1.870103 | -1.577392 | -3.555250 |
| O | -1.574875 | -3.484847 | -1.481080 |
| O | -1.594293 | 3.474178 | 1.479911 |
| O | 1.550204 | -3.492571 | 1.529542 |
| O | 1.450584 | 3.402423 | -1.545677 |
| O | -0.249063 | -3.864410 | 3.798267 |
| O | 3.983121 | -0.107937 | -3.784373 |
| O | -0.261324 | 3.680350 | -3.757682 |
| O | 0.211014 | 3.866844 | 3.797904 |
| O | 3.776883 | -3.863196 | -0.225651 |
| O | 3.735471 | 3.843057 | 0.204307 |
| O | -3.789227 | 3.744468 | -0.246991 |
| O | -3.853099 | -3.692365 | 0.232359 |
| O | -3.866714 | 0.353074 | -3.684099 |
| O | -3.824577 | -0.178904 | 3.781840 |
| O | 3.886244 | 0.155121 | 3.826053 |
| H | -1.609861 | -2.310610 | -2.931445 |
| H | -0.599086 | -3.328043 | -1.320792 |
| H | 1.164927 | -1.978869 | -2.465146 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 81 |
| 3,+3 | 13 |
| 3,+1 | 41 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.154619 | -2.595884 | 2.597187 | 0.3882646E+07 |
| 2 | -0.060052 | 2.570961 | 2.587590 | 0.3882646E+07 |
| 3 | 2.595013 | -0.166859 | 2.622265 | 0.3882647E+07 |
| 4 | 2.671985 | 0.039689 | -2.571112 | 0.3882647E+07 |
| 5 | -0.058842 | -0.044112 | -0.006121 | 0.4276084E+05 |
| 6 | 0.143300 | 2.474301 | -2.555838 | 0.4361414E+07 |
| 7 | 2.543008 | -2.637424 | 0.054811 | 0.4361415E+07 |
| 8 | 2.584987 | 2.547827 | -0.064083 | 0.4361415E+07 |
| 9 | -2.559811 | 2.563257 | 0.152268 | 0.4361414E+07 |
| 10 | -2.600983 | -2.500067 | -0.054390 | 0.4361414E+07 |
| 11 | -2.633751 | -0.091896 | -2.524040 | 0.4361415E+07 |
| 12 | -2.550415 | 0.134016 | 2.622772 | 0.4361414E+07 |
| 13 | 0.942552 | -1.006403 | 0.978748 | 0.3190246E+03 |
| 14 | -1.113459 | -0.961635 | -0.963733 | 0.3190491E+03 |
| 15 | 0.963729 | 0.924487 | -0.979064 | 0.3190210E+03 |
| 16 | -0.993212 | 0.980855 | 1.017513 | 0.3189882E+03 |
| 17 | -3.087292 | -1.112737 | 1.169649 | 0.3188740E+03 |
| 18 | 3.156316 | -1.203876 | -1.128952 | 0.3188225E+03 |
| 19 | -3.069768 | 1.117460 | -1.110626 | 0.3188828E+03 |
| 20 | 3.079917 | 1.251346 | 1.173809 | 0.3188810E+03 |
| 21 | 1.398665 | -1.327993 | -3.191936 | 0.3186668E+03 |
| 22 | 1.200743 | 1.209457 | 3.091913 | 0.3188263E+03 |
| 23 | -1.198419 | 1.068661 | -3.002688 | 0.3188673E+03 |
| 24 | -1.259039 | -1.145695 | 3.055623 | 0.3188837E+03 |
| 25 | -1.192547 | 2.913232 | -1.161254 | 0.3188566E+03 |
| 26 | -1.241789 | -2.999882 | 1.137296 | 0.3188818E+03 |
| 27 | 1.148601 | 3.080696 | 1.094321 | 0.3188421E+03 |
| 28 | 1.221318 | -3.053997 | -1.128399 | 0.3190977E+03 |
| 29 | 3.420887 | -1.562091 | 1.507095 | 0.3188920E+03 |
| 30 | -3.514451 | -1.518450 | -1.498207 | 0.3189313E+03 |
| 31 | 3.426815 | 1.617590 | -1.498436 | 0.3189174E+03 |
| 32 | -3.463063 | 1.523028 | 1.513352 | 0.3189297E+03 |
| 33 | 1.503147 | -1.539430 | 3.553199 | 0.3188579E+03 |
| 34 | 1.462162 | 1.475415 | -3.463954 | 0.3189282E+03 |
| 35 | -1.610899 | 1.544779 | 3.473725 | 0.3189194E+03 |
| 36 | -1.870103 | -1.577392 | -3.555250 | 0.3187147E+03 |
| 37 | -1.574875 | -3.484847 | -1.481080 | 0.3187072E+03 |
| 38 | -1.594293 | 3.474178 | 1.479911 | 0.3189497E+03 |
| 39 | 1.550204 | -3.492571 | 1.529542 | 0.3188750E+03 |
| 40 | 1.450584 | 3.402423 | -1.545677 | 0.3189460E+03 |
| 41 | -0.249063 | -3.864410 | 3.798267 | 0.3191161E+03 |
| 42 | 3.983121 | -0.107937 | -3.784373 | 0.3191102E+03 |
| 43 | -0.261324 | 3.680350 | -3.757682 | 0.3192617E+03 |
| 44 | 0.211014 | 3.866844 | 3.797904 | 0.3191118E+03 |
| 45 | 3.776883 | -3.863196 | -0.225651 | 0.3191986E+03 |
| 46 | 3.735471 | 3.843057 | 0.204307 | 0.3192376E+03 |
| 47 | -3.789227 | 3.744468 | -0.246991 | 0.3192540E+03 |
| 48 | -3.853099 | -3.692365 | 0.232359 | 0.3192516E+03 |
| 49 | -3.866714 | 0.353074 | -3.684099 | 0.3192578E+03 |
| 50 | -3.824577 | -0.178904 | 3.781840 | 0.3192545E+03 |
| 51 | 3.886244 | 0.155121 | 3.826053 | 0.3191043E+03 |
| 52 | -1.609861 | -2.310610 | -2.931445 | 0.4436028E+00 |
| 53 | -0.599086 | -3.328043 | -1.320792 | 0.4387824E+00 |
| 54 | 1.164927 | -1.978869 | -2.465146 | 0.4356410E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 1.739868 | 1.704232 | -0.513497 | 0.3940015E-01 | 0.1538949E+00 | 0.5521737E-01 | 0.2042766E+01 | 0.3417241E-01 | 0.3874795E-01 | -0.3902218E-01 | -0.2742298E-03 |
| 57 | -1.820237 | -1.690596 | -0.496439 | 0.5545152E-01 | 0.2216238E+00 | 0.1285186E+00 | 0.2507183E+01 | 0.1625032E-01 | 0.6008943E-01 | -0.6477292E-01 | -0.4683488E-02 |
| 58 | -3.067837 | -1.968826 | -0.822753 | 0.1336529E+00 | 0.5329885E+00 | 0.9388853E+00 | 0.4517095E+01 | 0.5347815E-01 | 0.1891464E+00 | -0.2450457E+00 | -0.5589929E-01 |
| 59 | -1.743172 | 1.734777 | 0.573588 | 0.4788097E-01 | 0.1914955E+00 | 0.9026059E-01 | 0.2271919E+01 | 0.1424297E-01 | 0.5004350E-01 | -0.5221314E-01 | -0.2169639E-02 |
| 60 | -3.223696 | 3.201041 | -0.062515 | 0.2351693E+00 | 0.8674668E+00 | 0.2986200E+01 | 0.7117506E+01 | 0.1826122E-02 | 0.4018362E+00 | -0.5868056E+00 | -0.1849695E+00 |
| 61 | -2.843447 | -1.757637 | 0.600298 | 0.1505366E+00 | 0.6253908E+00 | 0.1268118E+01 | 0.4693878E+01 | 0.1799464E-01 | 0.2265446E+00 | -0.2967416E+00 | -0.7019693E-01 |
| 63 | -3.084246 | -0.849429 | -1.969056 | 0.1367535E+00 | 0.5212346E+00 | 0.9536295E+00 | 0.4798928E+01 | 0.2040994E-01 | 0.1910961E+00 | -0.2518835E+00 | -0.6078743E-01 |
| 66 | -3.010674 | -0.023758 | 0.002628 | 0.6229298E-02 | 0.2498770E-01 | 0.9032599E-03 | 0.5815924E+00 | 0.1631896E+01 | 0.4770143E-02 | -0.3293363E-02 | 0.1476781E-02 |
| 67 | -2.819656 | -0.526061 | 1.847713 | 0.1245153E+00 | 0.5164476E+00 | 0.8382202E+00 | 0.4142778E+01 | 0.8838934E-02 | 0.1752216E+00 | -0.2213313E+00 | -0.4610970E-01 |
| 71 | -2.815834 | 1.791374 | -0.516366 | 0.1247228E+00 | 0.5236628E+00 | 0.8516796E+00 | 0.4097052E+01 | 0.1448952E-01 | 0.1766719E+00 | -0.2224280E+00 | -0.4575617E-01 |
| 75 | -3.024280 | 1.997673 | 0.875422 | 0.1459335E+00 | 0.5658065E+00 | 0.1112945E+01 | 0.4926482E+01 | 0.4056964E-01 | 0.2104442E+00 | -0.2794368E+00 | -0.6899261E-01 |
| 77 | -2.222440 | -0.890026 | -3.046748 | 0.1394573E+00 | 0.5236942E+00 | 0.9901840E+00 | 0.4934815E+01 | 0.1166834E+00 | 0.1949629E+00 | -0.2590023E+00 | -0.6403939E-01 |
| 82 | -1.739458 | 0.546217 | 1.782447 | 0.4756388E-01 | 0.1894370E+00 | 0.8856011E-01 | 0.2271314E+01 | 0.1414445E-01 | 0.4950079E-01 | -0.5164233E-01 | -0.2141540E-02 |
| 85 | -2.039615 | 0.888069 | 3.061377 | 0.1614567E+00 | 0.6270566E+00 | 0.1385436E+01 | 0.5260980E+01 | 0.3960901E-01 | 0.2419649E+00 | -0.3271657E+00 | -0.8520079E-01 |
| 88 | -0.233736 | -1.447793 | -3.347308 | 0.4848040E-02 | 0.1741698E-01 | 0.5556880E-03 | 0.5494361E+00 | 0.1130757E+00 | 0.3301560E-02 | -0.2248875E-02 | 0.1052685E-02 |
| 89 | -2.041579 | -3.005472 | -0.801068 | 0.1241157E+00 | 0.4477056E+00 | 0.7366636E+00 | 0.4753333E+01 | 0.8595439E-01 | 0.1632882E+00 | -0.2146499E+00 | -0.5136177E-01 |
| 90 | -1.619656 | -2.698276 | -2.423773 | 0.3247646E-01 | 0.9479435E-01 | 0.3958904E-01 | 0.2403137E+01 | 0.2394538E-01 | 0.2529088E-01 | -0.2688318E-01 | -0.1592297E-02 |
| 92 | -1.869622 | -2.754435 | 0.581531 | 0.1663489E+00 | 0.6919448E+00 | 0.1575320E+01 | 0.5010813E+01 | 0.1125718E-01 | 0.2597911E+00 | -0.3465959E+00 | -0.8680487E-01 |
| 96 | -1.828856 | 2.732918 | -0.547218 | 0.1445649E+00 | 0.6029735E+00 | 0.1165673E+01 | 0.4550787E+01 | 0.1279780E-01 | 0.2148291E+00 | -0.2789148E+00 | -0.6408571E-01 |
| 97 | -2.033962 | 3.036110 | 0.862533 | 0.1695280E+00 | 0.6617638E+00 | 0.1547197E+01 | 0.5407284E+01 | 0.4378783E-01 | 0.2593917E+00 | -0.3533424E+00 | -0.9395071E-01 |
| 100 | -1.836638 | -0.513812 | -1.703309 | 0.5234983E-01 | 0.2104797E+00 | 0.1140720E+00 | 0.2398438E+01 | 0.2131872E-01 | 0.5611421E-01 | -0.5960851E-01 | -0.3494299E-02 |
| 102 | -0.878324 | 2.022173 | 3.042197 | 0.1045734E+00 | 0.4321309E+00 | 0.5870255E+00 | 0.3701404E+01 | 0.7937002E-02 | 0.1386673E+00 | -0.1693018E+00 | -0.3063454E-01 |
| 103 | -1.864737 | 0.527694 | -2.763651 | 0.1526151E+00 | 0.6371871E+00 | 0.1315079E+01 | 0.4713483E+01 | 0.1556832E-01 | 0.2313383E+00 | -0.3033798E+00 | -0.7204151E-01 |
| 106 | 0.024591 | -3.231243 | -1.255894 | 0.3094087E-01 | 0.9436080E-01 | 0.3821088E-01 | 0.2226942E+01 | 0.7155921E-02 | 0.2448247E-01 | -0.2537474E-01 | -0.8922695E-03 |
| 112 | 0.894338 | -3.058912 | 2.021258 | 0.1309070E+00 | 0.5322009E+00 | 0.9377114E+00 | 0.4369941E+01 | 0.3674773E-01 | 0.1856037E+00 | -0.2381573E+00 | -0.5255352E-01 |
| 115 | 0.531952 | -1.759718 | 1.748901 | 0.4513374E-01 | 0.1931802E+00 | 0.9139647E-01 | 0.2040889E+01 | 0.1746467E-01 | 0.4862418E-01 | -0.4895330E-01 | -0.3291237E-03 |
| 116 | -0.590536 | -1.828892 | 2.829118 | 0.9733990E-01 | 0.4251465E+00 | 0.5337034E+00 | 0.3338561E+01 | 0.2131127E-01 | 0.1299985E+00 | -0.1537104E+00 | -0.2371186E-01 |
| 117 | -0.565814 | 2.690573 | -1.812687 | 0.1264193E+00 | 0.5326276E+00 | 0.8769200E+00 | 0.4119824E+01 | 0.7218731E-02 | 0.1802018E+00 | -0.2272466E+00 | -0.4704486E-01 |
| 118 | -0.016902 | 2.927217 | -0.036110 | 0.5639762E-02 | 0.2230237E-01 | 0.6974266E-03 | 0.5521159E+00 | 0.2567580E+01 | 0.4230123E-02 | -0.2884655E-02 | 0.1345468E-02 |
| 119 | -0.868006 | 3.034202 | 1.997115 | 0.9538823E-01 | 0.3984966E+00 | 0.4843743E+00 | 0.3443604E+01 | 0.6943547E-02 | 0.1235938E+00 | -0.1475634E+00 | -0.2396964E-01 |
| 120 | 0.252221 | -1.274005 | -1.885074 | 0.4994788E-02 | 0.1950579E-01 | 0.5210673E-03 | 0.5155982E+00 | 0.1336013E+01 | 0.3670013E-02 | -0.2463578E-02 | 0.1206434E-02 |
| 121 | -0.571758 | -0.484513 | -0.466778 | 0.1874359E+00 | 0.5064602E+00 | 0.1354693E+01 | 0.8352613E+01 | 0.2342636E-01 | 0.2606711E+00 | -0.3947272E+00 | -0.1340561E+00 |
| 124 | 0.421900 | -0.509281 | 0.469159 | 0.1842340E+00 | 0.4924214E+00 | 0.1299284E+01 | 0.8347556E+01 | 0.3866269E-02 | 0.2533417E+00 | -0.3835781E+00 | -0.1302364E+00 |
| 127 | -0.508304 | 0.449052 | 0.485739 | 0.1755667E+00 | 0.4583684E+00 | 0.1144669E+01 | 0.8275648E+01 | 0.1284882E-02 | 0.2344487E+00 | -0.3543053E+00 | -0.1198566E+00 |
| 130 | -0.568522 | 1.726560 | -2.776237 | 0.1222548E+00 | 0.5103645E+00 | 0.8096017E+00 | 0.4066080E+01 | 0.1196968E-01 | 0.1715267E+00 | -0.2154623E+00 | -0.4393558E-01 |
| 131 | -0.514249 | 1.737067 | 1.764002 | 0.4309925E-01 | 0.1831946E+00 | 0.8160424E-01 | 0.1992891E+01 | 0.1304518E-01 | 0.4574438E-01 | -0.4569011E-01 | 0.5426511E-04 |
| 133 | -0.583105 | -2.799025 | 1.824440 | 0.1015723E+00 | 0.4434977E+00 | 0.5851433E+00 | 0.3435692E+01 | 0.1533093E-01 | 0.1374047E+00 | -0.1639349E+00 | -0.2653025E-01 |
| 134 | -0.061390 | -3.277581 | 3.242509 | 0.2109115E+00 | 0.7976236E+00 | 0.2409681E+01 | 0.6456277E+01 | 0.1800368E-02 | 0.3475072E+00 | -0.4956086E+00 | -0.1481013E+00 |
| 135 | 0.065985 | -2.000906 | -1.019503 | 0.7517172E-02 | 0.2855585E-01 | 0.1268184E-02 | 0.6961062E+00 | 0.1314708E+01 | 0.5587555E-02 | -0.4036146E-02 | 0.1551408E-02 |
| 137 | -0.074378 | 3.125459 | -3.204734 | 0.2356715E+00 | 0.8754580E+00 | 0.3017535E+01 | 0.7077657E+01 | 0.2149785E-02 | 0.4040843E+00 | -0.5893041E+00 | -0.1852198E+00 |
| 138 | 0.084814 | 3.267345 | 3.238033 | 0.2106010E+00 | 0.7921796E+00 | 0.2390553E+01 | 0.6484705E+01 | 0.3784686E-02 | 0.3460737E+00 | -0.4941025E+00 | -0.1480288E+00 |
| 139 | 0.538107 | 1.662402 | -1.730123 | 0.5139753E-01 | 0.2063420E+00 | 0.1079591E+00 | 0.2372808E+01 | 0.1630275E-01 | 0.5479074E-01 | -0.5799599E-01 | -0.3205250E-02 |
| 141 | 0.611484 | 1.842339 | 2.846243 | 0.1461803E+00 | 0.6160978E+00 | 0.1231078E+01 | 0.4537098E+01 | 0.1222929E-01 | 0.2191536E+00 | -0.2842828E+00 | -0.6512918E-01 |
| 143 | 0.431262 | 0.423892 | -0.475153 | 0.1805291E+00 | 0.4755395E+00 | 0.1229081E+01 | 0.8356132E+01 | 0.6949212E-02 | 0.2448262E+00 | -0.3707676E+00 | -0.1259413E+00 |
| 144 | 0.847209 | 1.929582 | -3.026446 | 0.1650587E+00 | 0.6441591E+00 | 0.1457159E+01 | 0.5313132E+01 | 0.4633060E-01 | 0.2499641E+00 | -0.3388884E+00 | -0.8892433E-01 |
| 146 | 0.581717 | 2.829738 | 1.792865 | 0.1226872E+00 | 0.5248358E+00 | 0.8628792E+00 | 0.3977303E+01 | 0.1746677E-01 | 0.1744489E+00 | -0.2176889E+00 | -0.4323998E-01 |
| 147 | 0.841337 | 2.953962 | -2.005427 | 0.1616288E+00 | 0.6315497E+00 | 0.1397781E+01 | 0.5232831E+01 | 0.6102634E-01 | 0.2429580E+00 | -0.3280286E+00 | -0.8507057E-01 |
| 149 | 0.870712 | -2.026044 | 3.093108 | 0.1349737E+00 | 0.5457655E+00 | 0.9924425E+00 | 0.4484242E+01 | 0.1818993E-01 | 0.1929336E+00 | -0.2494259E+00 | -0.5649225E-01 |
| 152 | 2.992379 | -2.057126 | 0.824067 | 0.1222711E+00 | 0.4804032E+00 | 0.7554670E+00 | 0.4320626E+01 | 0.3329556E-02 | 0.1665523E+00 | -0.2130038E+00 | -0.4645151E-01 |
| 157 | 1.711018 | -1.787575 | 0.509772 | 0.3954619E-01 | 0.1566849E+00 | 0.5668822E-01 | 0.2018802E+01 | 0.3200398E-01 | 0.3929397E-01 | -0.3941673E-01 | -0.1227527E-03 |
| 159 | 1.815110 | 2.818579 | 0.552514 | 0.1482596E+00 | 0.6154996E+00 | 0.1223545E+01 | 0.4649686E+01 | 0.1074797E-01 | 0.2218282E+00 | -0.2897816E+00 | -0.6795335E-01 |
| 160 | 1.975994 | 2.981042 | -0.844726 | 0.1088312E+00 | 0.4254697E+00 | 0.5870933E+00 | 0.4017910E+01 | 0.1050907E-01 | 0.1421407E+00 | -0.1779140E+00 | -0.3577331E-01 |
| 161 | 2.008091 | -0.893825 | 3.104116 | 0.1269424E+00 | 0.5122576E+00 | 0.8716315E+00 | 0.4313230E+01 | 0.2266714E-02 | 0.1774382E+00 | -0.2268119E+00 | -0.4937375E-01 |
| 162 | 1.996104 | -0.691296 | -2.879944 | 0.1352615E+00 | 0.5287376E+00 | 0.9832792E+00 | 0.4645118E+01 | 0.1103353E+00 | 0.1904583E+00 | -0.2487322E+00 | -0.5827390E-01 |
| 163 | 1.729149 | -0.570782 | 1.763072 | 0.3745252E-01 | 0.1586244E+00 | 0.5795451E-01 | 0.1821287E+01 | 0.3125776E-01 | 0.3847491E-01 | -0.3729374E-01 | 0.1181177E-02 |
| 164 | 1.779238 | 0.465730 | -1.739557 | 0.3589503E-01 | 0.1500044E+00 | 0.5189765E-01 | 0.1794320E+01 | 0.1329253E-01 | 0.3621556E-01 | -0.3493002E-01 | 0.1285540E-02 |
| 165 | 1.853905 | 0.561493 | 2.862270 | 0.1153875E+00 | 0.4927567E+00 | 0.7499868E+00 | 0.3824532E+01 | 0.3195035E-01 | 0.1606496E+00 | -0.1981101E+00 | -0.3746043E-01 |
| 166 | 2.027861 | 0.796344 | -3.028560 | 0.9956968E-01 | 0.4117941E+00 | 0.5289142E+00 | 0.3579411E+01 | 0.9735103E-02 | 0.1300482E+00 | -0.1571479E+00 | -0.2709967E-01 |
| 167 | 3.017784 | 2.042583 | -0.831282 | 0.1577347E+00 | 0.6197983E+00 | 0.1331925E+01 | 0.5119665E+01 | 0.2555165E-01 | 0.2355147E+00 | -0.3160798E+00 | -0.8056513E-01 |
| 168 | 2.009064 | -3.073555 | 0.839980 | 0.1332926E+00 | 0.5138797E+00 | 0.9080447E+00 | 0.4664037E+01 | 0.1076131E-01 | 0.1855114E+00 | -0.2425528E+00 | -0.5704144E-01 |
| 169 | 2.857026 | -1.871959 | -0.572771 | 0.1353085E+00 | 0.5494676E+00 | 0.9849842E+00 | 0.4472455E+01 | 0.2174516E-01 | 0.1939725E+00 | -0.2505781E+00 | -0.5660557E-01 |
| 170 | 2.836353 | 1.850001 | 0.598796 | 0.1733414E+00 | 0.7071218E+00 | 0.1691413E+01 | 0.5251576E+01 | 0.1448622E-01 | 0.2725829E+00 | -0.3683855E+00 | -0.9580251E-01 |
| 171 | 3.020991 | -0.906761 | 2.021730 | 0.1331506E+00 | 0.5415454E+00 | 0.9699958E+00 | 0.4417910E+01 | 0.2937132E-01 | 0.1899450E+00 | -0.2445037E+00 | -0.5455866E-01 |
| 172 | 2.914760 | -0.624986 | -1.804048 | 0.1306067E+00 | 0.5527952E+00 | 0.9733194E+00 | 0.4191067E+01 | 0.1941723E-01 | 0.1886659E+00 | -0.2391331E+00 | -0.5046714E-01 |
| 173 | 2.840730 | 0.581175 | 1.856793 | 0.9512284E-01 | 0.4165063E+00 | 0.5095972E+00 | 0.3279440E+01 | 0.2039001E-01 | 0.1263305E+00 | -0.1485344E+00 | -0.2220394E-01 |
| 174 | 3.288917 | 0.005301 | 3.269246 | 0.2102339E+00 | 0.7856310E+00 | 0.2372759E+01 | 0.6519772E+01 | 0.3491186E-02 | 0.3443608E+00 | -0.4923138E+00 | -0.1479530E+00 |
| 175 | 3.058921 | 0.872429 | -1.996990 | 0.1066856E+00 | 0.4492444E+00 | 0.6237157E+00 | 0.3681067E+01 | 0.5501834E-02 | 0.1437782E+00 | -0.1752453E+00 | -0.3146709E-01 |
| 176 | 3.208553 | -3.299466 | -0.096263 | 0.2288482E+00 | 0.8351459E+00 | 0.2795263E+01 | 0.7064746E+01 | 0.1039136E-01 | 0.3850282E+00 | -0.5612700E+00 | -0.1762418E+00 |
| 177 | -3.238653 | -0.034050 | 3.248560 | 0.2354016E+00 | 0.8675524E+00 | 0.2990776E+01 | 0.7128528E+01 | 0.2830961E-02 | 0.4022742E+00 | -0.5876604E+00 | -0.1853861E+00 |
| 178 | -2.851097 | 0.553009 | -1.766766 | 0.1511784E+00 | 0.6399524E+00 | 0.1305781E+01 | 0.4619714E+01 | 0.1509366E-01 | 0.2298419E+00 | -0.2996957E+00 | -0.6985383E-01 |
| 179 | -3.299442 | 0.147217 | -3.150446 | 0.2353723E+00 | 0.8766948E+00 | 0.3015834E+01 | 0.7052724E+01 | 0.4359033E-02 | 0.4037444E+00 | -0.5883151E+00 | -0.1845707E+00 |
| 180 | -3.016642 | 0.868368 | 2.022831 | 0.1248281E+00 | 0.4901741E+00 | 0.7962283E+00 | 0.4383120E+01 | 0.2987980E-01 | 0.1712162E+00 | -0.2198888E+00 | -0.4867265E-01 |
| 181 | -3.276955 | -3.143878 | 0.098597 | 0.2340461E+00 | 0.8748902E+00 | 0.2987627E+01 | 0.7001030E+01 | 0.4281842E-02 | 0.4010289E+00 | -0.5833353E+00 | -0.1823064E+00 |
| 182 | -0.818057 | -3.362046 | -1.354952 | 0.3163257E+00 | -0.1611424E+01 | 0.5494085E+01 | -0.6280017E+01 | 0.4223770E-02 | 0.1530864E+00 | -0.7090288E+00 | -0.5559424E+00 |
| 183 | 3.206431 | 3.247493 | 0.080166 | 0.2341112E+00 | 0.8512798E+00 | 0.2924665E+01 | 0.7198543E+01 | 0.3406615E-02 | 0.3972122E+00 | -0.5816045E+00 | -0.1843923E+00 |
| 184 | 1.204658 | -2.331593 | -2.013326 | 0.4412184E-01 | 0.1225696E+00 | 0.7919024E-01 | 0.3097323E+01 | 0.1089417E-01 | 0.3624650E-01 | -0.4185060E-01 | -0.5604101E-02 |
| 185 | 1.217657 | -1.831112 | -2.628376 | 0.3109025E+00 | -0.1527560E+01 | 0.5236064E+01 | -0.6436582E+01 | 0.1649466E-02 | 0.1550844E+00 | -0.6920587E+00 | -0.5369744E+00 |
| 186 | 1.828288 | -2.853671 | -0.577256 | 0.1954069E+00 | 0.7617733E+00 | 0.2085441E+01 | 0.5952331E+01 | 0.3827329E-02 | 0.3158925E+00 | -0.4413417E+00 | -0.1254492E+00 |
| 187 | 3.376728 | -0.039378 | -3.223445 | 0.2114698E+00 | 0.7862583E+00 | 0.2391678E+01 | 0.6578527E+01 | 0.5279179E-02 | 0.3465606E+00 | -0.4965567E+00 | -0.1499960E+00 |
| 188 | -1.856226 | -0.551032 | 2.839634 | 0.1691189E+00 | 0.6976692E+00 | 0.1615651E+01 | 0.5108390E+01 | 0.1567701E-01 | 0.2647768E+00 | -0.3551363E+00 | -0.9035950E-01 |
| 189 | -1.668205 | -2.144449 | -3.071027 | 0.3185231E+00 | -0.1600338E+01 | 0.5568558E+01 | -0.6396901E+01 | 0.2407769E-02 | 0.1598271E+00 | -0.7197387E+00 | -0.5599116E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.363091 | 0.073708 | 0.103716 | 0.5060732E-02 | 0.2110845E-01 | 0.1979658E-03 | 0.4869815E+00 | -0.3888121E+00 | 0.3946384E-02 | -0.2615656E-02 | 0.1330728E-02 |
| 65 | 0.963624 | -1.132803 | -1.288092 | 0.4016462E-02 | 0.1518890E-01 | 0.1127796E-03 | 0.4604258E+00 | -0.6734497E+00 | 0.2822873E-02 | -0.1848521E-02 | 0.9743513E-03 |
| 70 | -0.001395 | 2.275561 | -0.000629 | 0.4656625E-02 | 0.1893825E-01 | 0.1603203E-03 | 0.4724893E+00 | -0.2920143E+00 | 0.3529214E-02 | -0.2323864E-02 | 0.1205349E-02 |
| 80 | 1.132775 | 1.083021 | 1.124904 | 0.4487276E-02 | 0.1665618E-01 | 0.1018174E-03 | 0.5050593E+00 | -0.1509271E+00 | 0.3126546E-02 | -0.2089045E-02 | 0.1037500E-02 |
| 81 | -1.156110 | -1.103092 | 1.182666 | 0.5237353E-02 | 0.2006506E-01 | 0.1462803E-03 | 0.5424492E+00 | -0.2137172E+00 | 0.3797688E-02 | -0.2579111E-02 | 0.1218577E-02 |
| 86 | -0.222122 | -0.561352 | -2.705780 | 0.2784150E-02 | 0.1077117E-01 | 0.7112384E-04 | 0.3525097E+00 | -0.6541959E+00 | 0.1953402E-02 | -0.1214010E-02 | 0.7393918E-03 |
| 93 | -1.882410 | -1.918318 | -1.906223 | 0.1098023E-01 | 0.5033932E-01 | 0.1004065E-02 | 0.7425487E+00 | -0.6172454E+00 | 0.9947362E-02 | -0.7309893E-02 | 0.2637469E-02 |
| 95 | -1.167789 | 1.071765 | -1.108320 | 0.5413907E-02 | 0.2133302E-01 | 0.1674138E-03 | 0.5391946E+00 | -0.2412286E+00 | 0.4034780E-02 | -0.2736305E-02 | 0.1298474E-02 |
| 111 | -0.070058 | -2.334569 | -0.094430 | 0.4194093E-02 | 0.1678251E-01 | 0.1246530E-03 | 0.4478711E+00 | -0.3456909E+00 | 0.3110269E-02 | -0.2024909E-02 | 0.1085359E-02 |
| 126 | 0.023720 | -0.025975 | 2.417812 | 0.4061425E-02 | 0.1595219E-01 | 0.1227817E-03 | 0.4466050E+00 | -0.2690350E+00 | 0.2955545E-02 | -0.1923043E-02 | 0.1032502E-02 |
| 150 | 1.942870 | 1.899185 | -1.966640 | 0.1179213E-01 | 0.5285117E-01 | 0.1328988E-02 | 0.7965487E+00 | -0.8869358E+00 | 0.1056263E-01 | -0.7912475E-02 | 0.2650159E-02 |
| 151 | 2.369251 | -0.025264 | 0.052508 | 0.3828997E-02 | 0.1529467E-01 | 0.1015502E-03 | 0.4222290E+00 | -0.2741395E+00 | 0.2818189E-02 | -0.1812710E-02 | 0.1005479E-02 |
| 158 | 1.924190 | -1.967624 | 1.986943 | 0.1164101E-01 | 0.4813061E-01 | 0.1052735E-02 | 0.8560705E+00 | -0.8811647E+00 | 0.9738568E-02 | -0.7444484E-02 | 0.2294084E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | -0.568363 | -0.579195 | 1.699788 | 0.8256936E-02 | 0.3153853E-01 | 0.8001708E-03 | 0.7370042E+00 | -0.1453811E+01 | 0.6224923E-02 | -0.4565213E-02 | 0.1659710E-02 |
| 64 | -2.990220 | -0.207176 | -0.179565 | 0.6157699E-02 | 0.2586905E-01 | 0.7060424E-03 | 0.5510573E+00 | -0.2209766E+01 | 0.4905480E-02 | -0.3343698E-02 | 0.1561782E-02 |
| 68 | -1.817077 | -1.738690 | 1.777292 | 0.1187985E-01 | 0.5828161E-01 | 0.2279796E-02 | 0.7313068E+00 | -0.1268552E+01 | 0.1148951E-01 | -0.8408612E-02 | 0.3080895E-02 |
| 69 | -0.598857 | -1.654464 | 0.569326 | 0.9085570E-02 | 0.3437448E-01 | 0.1010223E-02 | 0.7930441E+00 | -0.1532414E+01 | 0.6864933E-02 | -0.5136246E-02 | 0.1728687E-02 |
| 72 | -3.025505 | 0.222839 | 0.247171 | 0.6065886E-02 | 0.2534292E-01 | 0.6528807E-03 | 0.5485889E+00 | -0.1943464E+01 | 0.4803104E-02 | -0.3270480E-02 | 0.1532625E-02 |
| 73 | -2.204076 | 1.178352 | 1.314340 | 0.2824031E-01 | 0.1130206E+00 | 0.1818629E-01 | 0.1596754E+01 | -0.5568816E+01 | 0.2635619E-01 | -0.2445723E-01 | 0.1898963E-02 |
| 74 | -1.802345 | 1.676463 | -1.748183 | 0.1235640E-01 | 0.6152470E-01 | 0.2529105E-02 | 0.7396913E+00 | -0.1259225E+01 | 0.1215034E-01 | -0.8919499E-02 | 0.3230838E-02 |
| 76 | -2.292044 | -1.183192 | -1.239014 | 0.3065326E-01 | 0.1277730E+00 | 0.2350006E-01 | 0.1619205E+01 | -0.6646410E+01 | 0.2991594E-01 | -0.2788864E-01 | 0.2027304E-02 |
| 78 | -1.738974 | -0.484156 | 0.595815 | 0.9155538E-02 | 0.3542324E-01 | 0.1003744E-02 | 0.7794673E+00 | -0.1448780E+01 | 0.7054343E-02 | -0.5252876E-02 | 0.1801468E-02 |
| 79 | -0.565003 | 1.597784 | -0.533652 | 0.9147815E-02 | 0.3542486E-01 | 0.1035152E-02 | 0.7783362E+00 | -0.1484229E+01 | 0.7052996E-02 | -0.5249777E-02 | 0.1803220E-02 |
| 83 | -0.248622 | -0.535147 | -3.082164 | 0.2878614E-02 | 0.1085569E-01 | 0.9649724E-04 | 0.3697670E+00 | -0.1417743E+01 | 0.1976535E-02 | -0.1239147E-02 | 0.7373878E-03 |
| 84 | -1.735416 | 0.571228 | -0.447581 | 0.9225898E-02 | 0.3625756E-01 | 0.1045773E-02 | 0.7713102E+00 | -0.1442535E+01 | 0.7208169E-02 | -0.5351948E-02 | 0.1856220E-02 |
| 87 | -0.227078 | 2.925480 | 0.183670 | 0.5560534E-02 | 0.2253076E-01 | 0.5439290E-03 | 0.5337831E+00 | -0.2279049E+01 | 0.4256232E-02 | -0.2879775E-02 | 0.1376457E-02 |
| 91 | -2.234305 | -2.171138 | -2.069727 | 0.1214433E-01 | 0.5421637E-01 | 0.1997878E-02 | 0.8155280E+00 | -0.1284378E+01 | 0.1087835E-01 | -0.8202612E-02 | 0.2675741E-02 |
| 94 | 1.720829 | -0.580736 | -0.537755 | 0.7313476E-02 | 0.2779747E-01 | 0.5926861E-03 | 0.6830948E+00 | -0.1402465E+01 | 0.5424091E-02 | -0.3898814E-02 | 0.1525276E-02 |
| 98 | -1.528572 | -1.942747 | -1.954944 | 0.1149243E-01 | 0.5196544E-01 | 0.1927891E-02 | 0.7761008E+00 | -0.1315773E+01 | 0.1034134E-01 | -0.7691322E-02 | 0.2650019E-02 |
| 99 | -0.293122 | -1.313004 | -2.573990 | 0.3403832E-02 | 0.1311313E-01 | 0.1236421E-03 | 0.4047502E+00 | -0.1307935E+01 | 0.2406669E-02 | -0.1535056E-02 | 0.8716132E-03 |
| 101 | -0.570423 | 0.522311 | -1.647074 | 0.8974960E-02 | 0.3525520E-01 | 0.1011493E-02 | 0.7576074E+00 | -0.1468901E+01 | 0.6988766E-02 | -0.5163733E-02 | 0.1825033E-02 |
| 104 | 0.084452 | -0.097538 | 2.984547 | 0.4541374E-02 | 0.1741850E-01 | 0.3444571E-03 | 0.4926984E+00 | -0.2994781E+01 | 0.3260669E-02 | -0.2166714E-02 | 0.1093955E-02 |
| 105 | 0.366747 | -1.749800 | -0.689801 | 0.6989553E-02 | 0.2634660E-01 | 0.7143242E-03 | 0.6682990E+00 | -0.1942199E+01 | 0.5124743E-02 | -0.3662834E-02 | 0.1461908E-02 |
| 107 | 0.130160 | -2.954560 | 0.162493 | 0.4993767E-02 | 0.1975523E-01 | 0.4209188E-03 | 0.5089145E+00 | -0.2353687E+01 | 0.3711444E-02 | -0.2484080E-02 | 0.1227364E-02 |
| 108 | -0.131841 | -2.195613 | -1.080972 | 0.7386623E-02 | 0.2869635E-01 | 0.9449137E-03 | 0.6727646E+00 | -0.2420411E+01 | 0.5587137E-02 | -0.4000186E-02 | 0.1586950E-02 |
| 109 | -1.056322 | 1.449171 | 2.224523 | 0.2600348E-01 | 0.9929421E-01 | 0.1188345E-01 | 0.1583951E+01 | -0.2417366E+01 | 0.2310225E-01 | -0.2138095E-01 | 0.1721302E-02 |
| 110 | -1.044850 | 2.210095 | 1.455691 | 0.2541580E-01 | 0.9603636E-01 | 0.1082092E-01 | 0.1576464E+01 | -0.2265992E+01 | 0.2231430E-01 | -0.2061951E-01 | 0.1694787E-02 |
| 113 | 2.145864 | -1.093406 | 1.402762 | 0.2564056E-01 | 0.9879508E-01 | 0.1345125E-01 | 0.1555096E+01 | -0.4301157E+01 | 0.2286734E-01 | -0.2103591E-01 | 0.1831432E-02 |
| 114 | 1.347262 | -1.122795 | 2.222185 | 0.2366686E-01 | 0.8621895E-01 | 0.1000857E-01 | 0.1559235E+01 | -0.3639877E+01 | 0.1997131E-01 | -0.1838788E-01 | 0.1583430E-02 |
| 122 | 1.699902 | 0.518398 | 0.586160 | 0.7099761E-02 | 0.2696930E-01 | 0.5687055E-03 | 0.6701156E+00 | -0.1422336E+01 | 0.5247906E-02 | -0.3753487E-02 | 0.1494419E-02 |
| 123 | 0.470329 | -0.857653 | -1.780837 | 0.4691042E-02 | 0.1797673E-01 | 0.3068644E-03 | 0.5039081E+00 | -0.1711698E+01 | 0.3373564E-02 | -0.2252946E-02 | 0.1120618E-02 |
| 125 | 2.181070 | 0.994280 | -1.449249 | 0.2409278E-01 | 0.9080748E-01 | 0.9937771E-02 | 0.1525116E+01 | -0.2439263E+01 | 0.2090508E-01 | -0.1910829E-01 | 0.1796791E-02 |
| 128 | 0.549018 | 0.520918 | 1.719489 | 0.7575322E-02 | 0.2825741E-01 | 0.6259923E-03 | 0.7125511E+00 | -0.1426729E+01 | 0.5548520E-02 | -0.4032688E-02 | 0.1515832E-02 |
| 129 | 0.507758 | 1.682025 | 0.522594 | 0.7935457E-02 | 0.3042032E-01 | 0.7205491E-03 | 0.7151590E+00 | -0.1419222E+01 | 0.5976527E-02 | -0.4347974E-02 | 0.1628553E-02 |
| 132 | 0.132408 | 2.929710 | -0.189616 | 0.5607719E-02 | 0.2290690E-01 | 0.5948551E-03 | 0.5324644E+00 | -0.2852355E+01 | 0.4326030E-02 | -0.2925334E-02 | 0.1400696E-02 |
| 136 | 3.054417 | -0.087220 | 0.139972 | 0.4669615E-02 | 0.1824057E-01 | 0.3913682E-03 | 0.4928445E+00 | -0.3427892E+01 | 0.3414668E-02 | -0.2269194E-02 | 0.1145474E-02 |
| 140 | 0.291427 | -1.459074 | -1.762630 | 0.4961632E-02 | 0.1938775E-01 | 0.4288877E-03 | 0.5130109E+00 | -0.2937052E+01 | 0.3645714E-02 | -0.2444490E-02 | 0.1201224E-02 |
| 142 | 1.396439 | 2.137297 | -1.039765 | 0.2619507E-01 | 0.1001028E+00 | 0.1251318E-01 | 0.1590497E+01 | -0.2680893E+01 | 0.2331769E-01 | -0.2160967E-01 | 0.1708016E-02 |
| 145 | 1.779414 | 1.812298 | 1.780718 | 0.1135511E-01 | 0.5292162E-01 | 0.1884914E-02 | 0.7469631E+00 | -0.1269680E+01 | 0.1046737E-01 | -0.7704343E-02 | 0.2763031E-02 |
| 148 | 1.240559 | -2.223286 | 1.215124 | 0.2587855E-01 | 0.1013234E+00 | 0.1535410E-01 | 0.1539821E+01 | -0.1487749E+02 | 0.2338805E-01 | -0.2144527E-01 | 0.1942788E-02 |
| 153 | 1.491864 | 0.914317 | -2.181924 | 0.2441329E-01 | 0.9305253E-01 | 0.9457482E-02 | 0.1521465E+01 | -0.2003140E+01 | 0.2140776E-01 | -0.1955239E-01 | 0.1855369E-02 |
| 154 | 1.996522 | 1.963334 | -2.028586 | 0.1180592E-01 | 0.5320256E-01 | 0.1573949E-02 | 0.7928307E+00 | -0.1087014E+01 | 0.1062462E-01 | -0.7948599E-02 | 0.2676021E-02 |
| 155 | 1.992420 | -2.035555 | 2.055925 | 0.1166018E-01 | 0.4847882E-01 | 0.1289493E-02 | 0.8522556E+00 | -0.1089091E+01 | 0.9801318E-02 | -0.7482930E-02 | 0.2318387E-02 |
| 156 | 1.940755 | -1.821596 | -1.764519 | 0.1348196E-01 | 0.6157511E-01 | 0.2818347E-02 | 0.8546655E+00 | -0.1370676E+01 | 0.1245527E-01 | -0.9516769E-02 | 0.2938504E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 115 | 1 | 13 | 2.401382 | 2.403558 | 32 |
| 2 | 116 | 1 | 24 | 2.076449 | 2.076631 | 29 |
| 3 | 133 | 1 | 26 | 2.060206 | 2.060420 | 26 |
| 4 | 149 | 1 | 33 | 1.961780 | 1.962102 | 29 |
| 5 | 112 | 1 | 39 | 1.972706 | 1.973096 | 29 |
| 6 | 134 | 1 | 41 | 1.792962 | 1.792972 | 24 |
| 7 | 124 | 2 | 13 | 1.702574 | 1.702590 | 24 |
| 8 | 121 | 2 | 14 | 1.694429 | 1.694479 | 24 |
| 9 | 143 | 2 | 15 | 1.711857 | 1.711875 | 22 |
| 10 | 127 | 2 | 16 | 1.723783 | 1.723791 | 23 |
| 11 | 139 | 3 | 15 | 2.358228 | 2.360082 | 29 |
| 12 | 130 | 3 | 23 | 1.993918 | 1.994340 | 27 |
| 13 | 117 | 3 | 25 | 1.980407 | 1.980817 | 26 |
| 14 | 144 | 3 | 34 | 1.887286 | 1.887725 | 28 |
| 15 | 147 | 3 | 40 | 1.894948 | 1.895456 | 28 |
| 16 | 137 | 3 | 43 | 1.750058 | 1.750069 | 23 |
| 17 | 131 | 4 | 16 | 2.421646 | 2.423497 | 30 |
| 18 | 141 | 4 | 22 | 1.922924 | 1.923126 | 29 |
| 19 | 146 | 4 | 27 | 1.987593 | 1.987849 | 25 |
| 20 | 102 | 4 | 35 | 2.059954 | 2.060251 | 30 |
| 21 | 119 | 4 | 38 | 2.096819 | 2.097137 | 29 |
| 22 | 138 | 4 | 44 | 1.793781 | 1.793786 | 26 |
| 23 | 157 | 5 | 13 | 2.464822 | 2.466242 | 29 |
| 24 | 169 | 5 | 18 | 1.957677 | 1.957930 | 25 |
| 25 | 186 | 5 | 28 | 1.822193 | 1.822383 | 22 |
| 26 | 152 | 5 | 29 | 2.009014 | 2.009520 | 26 |
| 27 | 168 | 5 | 39 | 1.972756 | 1.973250 | 25 |
| 28 | 176 | 5 | 45 | 1.761710 | 1.761732 | 22 |
| 29 | 55 | 6 | 15 | 2.470000 | 2.471540 | 31 |
| 30 | 170 | 6 | 20 | 1.859623 | 1.859882 | 22 |
| 31 | 159 | 6 | 27 | 1.920691 | 1.921040 | 27 |
| 32 | 167 | 6 | 31 | 1.905619 | 1.906120 | 26 |
| 33 | 160 | 6 | 40 | 2.052395 | 2.052913 | 27 |
| 34 | 183 | 6 | 46 | 1.753075 | 1.753086 | 24 |
| 35 | 59 | 7 | 16 | 2.388907 | 2.390622 | 31 |
| 36 | 71 | 7 | 19 | 1.986275 | 1.986649 | 27 |
| 37 | 96 | 7 | 25 | 1.928013 | 1.928452 | 28 |
| 38 | 75 | 7 | 32 | 1.936617 | 1.937186 | 27 |
| 39 | 97 | 7 | 38 | 1.877402 | 1.877781 | 28 |
| 40 | 60 | 7 | 47 | 1.751037 | 1.751047 | 25 |
| 41 | 57 | 8 | 14 | 2.325168 | 2.327044 | 30 |
| 42 | 61 | 8 | 17 | 1.912970 | 1.913416 | 29 |
| 43 | 92 | 8 | 26 | 1.875457 | 1.875731 | 27 |
| 44 | 58 | 8 | 30 | 1.970432 | 1.971026 | 28 |
| 45 | 89 | 8 | 37 | 2.014481 | 2.015162 | 26 |
| 46 | 181 | 8 | 48 | 1.752596 | 1.752610 | 21 |
| 47 | 100 | 9 | 14 | 2.345696 | 2.347630 | 30 |
| 48 | 178 | 9 | 19 | 1.910600 | 1.911013 | 25 |
| 49 | 103 | 9 | 23 | 1.906875 | 1.907288 | 29 |
| 50 | 63 | 9 | 30 | 1.965457 | 1.965994 | 28 |
| 51 | 77 | 9 | 36 | 1.962970 | 1.963973 | 27 |
| 52 | 179 | 9 | 49 | 1.750410 | 1.750419 | 21 |
| 53 | 82 | 10 | 16 | 2.391417 | 2.393165 | 31 |
| 54 | 67 | 10 | 17 | 1.988516 | 1.988917 | 27 |
| 55 | 188 | 10 | 24 | 1.868870 | 1.869170 | 23 |
| 56 | 180 | 10 | 32 | 1.998273 | 1.998893 | 24 |
| 57 | 85 | 10 | 35 | 1.896593 | 1.897035 | 29 |
| 58 | 177 | 10 | 50 | 1.750670 | 1.750678 | 23 |
| 59 | 163 | 11 | 13 | 2.477218 | 2.479360 | 29 |
| 60 | 173 | 11 | 20 | 2.084337 | 2.084512 | 25 |
| 61 | 165 | 11 | 22 | 2.014648 | 2.014834 | 25 |
| 62 | 171 | 11 | 29 | 1.967827 | 1.968192 | 25 |
| 63 | 161 | 11 | 33 | 1.985639 | 1.985935 | 25 |
| 64 | 174 | 11 | 51 | 1.794451 | 1.794457 | 25 |
| 65 | 164 | 12 | 15 | 2.497123 | 2.499179 | 29 |
| 66 | 172 | 12 | 18 | 1.964906 | 1.965284 | 26 |
| 67 | 162 | 12 | 21 | 1.969091 | 1.969833 | 25 |
| 68 | 175 | 12 | 31 | 2.051871 | 2.052154 | 24 |
| 69 | 166 | 12 | 34 | 2.078978 | 2.079285 | 25 |
| 70 | 187 | 12 | 42 | 1.792448 | 1.792453 | 23 |
| 71 | 120 | 14 | 21 | 3.377850 | 3.480551 | 38 |
| 72 | 135 | 14 | 28 | 3.139471 | 3.141625 | 33 |
| 73 | 66 | 17 | 19 | 3.189631 | 3.194445 | 35 |
| 74 | 88 | 21 | 36 | 3.298339 | 3.299995 | 35 |
| 75 | 185 | 21 | 54 | 1.003243 | 1.003306 | 18 |
| 76 | 118 | 25 | 27 | 3.255248 | 3.259077 | 38 |
| 77 | 106 | 28 | 53 | 1.850942 | 1.851659 | 28 |
| 78 | 184 | 28 | 54 | 1.716383 | 1.720428 | 23 |
| 79 | 189 | 36 | 52 | 0.997230 | 0.997298 | 17 |
| 80 | 90 | 37 | 52 | 1.866444 | 1.871622 | 28 |
| 81 | 182 | 37 | 53 | 1.001222 | 1.001326 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 216279.41 |
| System | 614.07 |
| Elapsed | 217809.40 |
Report data
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