GENERAL INFO
| Title: | /AsTaW As01Ta04W07O39-3H-iso-230400 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114740 |
| 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 | 0.04 |
| Elapsed | 1.46 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.37 |
| System | 0.05 |
| Elapsed | 1.93 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.44 |
| System | 0.09 |
| Elapsed | 3.55 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.91 |
| System | 0.04 |
| Elapsed | 1.55 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.45 |
| System | 0.07 |
| Elapsed | 3.04 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -373.8183 | eV |
| Kinetic Energy | 420.1463 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.0684 | eV |
| XC Energy | -423.9960 | eV |
| Solvation | -75.9254 | eV |
| Total Bonding Energy | -471.6618 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061521 |
| Orthogonalized Fragments: | 0.00042194791907 |
| SCF: | 0.00031540995492 |
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 |
|---|---|---|---|
| -14.98429420 | -3.85272605 | -1.96226872 | 15.59561057 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.99477099 | 5.39814428 | 19.85450150 | 6.55655507 | -4.58111476 | 16.43821591 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.342893 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.557 | 41.770 | 231.911 | 323.237 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 137.613 | 139.391 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.868 | 226.830 | |
| G (kJ.mol-1 // kcal.mol-1) | -45326 // -10833.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.131210 | -2.558801 | 2.586120 |
| W | 0.160795 | 2.494451 | -2.575098 |
| W | -2.543027 | 2.562839 | 0.153600 |
| W | -2.570206 | -2.512725 | -0.079462 |
| W | -2.620118 | -0.080879 | -2.515323 |
| W | -2.559963 | 0.135804 | 2.609070 |
| W | 2.599960 | -0.115454 | 2.542816 |
| As | -0.057424 | -0.018697 | -0.024697 |
| Ta | -0.054164 | 2.567780 | 2.587141 |
| Ta | 2.484941 | -2.661730 | -0.024329 |
| Ta | 2.599133 | 2.593880 | -0.106494 |
| Ta | 2.709885 | 0.037354 | -2.584614 |
| O | 0.939971 | -0.995343 | 0.962423 |
| O | -1.111251 | -0.947174 | -0.971709 |
| O | 0.964803 | 0.941799 | -0.993389 |
| O | -0.994050 | 0.992655 | 1.010324 |
| O | -3.048178 | -1.132760 | 1.167318 |
| O | 3.208345 | -1.237229 | -1.194923 |
| O | -3.076527 | 1.102165 | -1.091052 |
| O | 3.095450 | 1.177984 | 1.253779 |
| O | 1.354685 | -1.276327 | -3.187434 |
| O | 1.169288 | 1.110285 | 3.067141 |
| O | -1.215308 | 1.083800 | -2.997915 |
| O | -1.214463 | -1.134138 | 3.034436 |
| O | -1.199448 | 2.917663 | -1.150555 |
| O | -1.196002 | -2.970563 | 1.201549 |
| O | 1.160887 | 3.094808 | 1.180990 |
| O | 1.114799 | -3.138325 | -1.198432 |
| O | 3.370274 | -1.533943 | 1.611402 |
| O | -3.494578 | -1.553791 | -1.483832 |
| O | 3.470580 | 1.574714 | -1.534412 |
| O | -3.466510 | 1.504268 | 1.521423 |
| O | 1.438625 | -1.501293 | 3.474405 |
| O | 1.455174 | 1.504325 | -3.479513 |
| O | -1.618418 | 1.514395 | 3.480740 |
| O | -1.868529 | -1.569263 | -3.557900 |
| O | -1.491117 | -3.494429 | -1.394729 |
| O | -1.603293 | 3.461872 | 1.517014 |
| O | 1.429943 | -3.478922 | 1.617889 |
| O | 1.430576 | 3.461020 | -1.577189 |
| O | -0.278859 | -3.722206 | 3.828638 |
| O | 3.964078 | -0.127548 | -3.861169 |
| O | -0.295632 | 3.680545 | -3.779289 |
| O | 0.220586 | 3.796265 | 3.866566 |
| O | 3.727339 | -3.961293 | -0.190591 |
| O | 3.808500 | 3.881375 | 0.194239 |
| O | -3.781055 | 3.739020 | -0.231640 |
| O | -3.796231 | -3.719708 | 0.247047 |
| O | -3.872374 | 0.337304 | -3.663485 |
| O | -3.818268 | -0.222727 | 3.771983 |
| O | 3.765747 | 0.154524 | 3.824321 |
| H | -1.510876 | -2.264830 | -2.949422 |
| H | -0.473152 | -3.330386 | -1.281432 |
| H | 1.129648 | -1.953407 | -2.480045 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 80 |
| 3,+1 | 39 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.131210 | -2.558801 | 2.586120 | 0.4361415E+07 |
| 2 | 0.160795 | 2.494451 | -2.575098 | 0.4361414E+07 |
| 3 | -2.543027 | 2.562839 | 0.153600 | 0.4361414E+07 |
| 4 | -2.570206 | -2.512725 | -0.079462 | 0.4361414E+07 |
| 5 | -2.620118 | -0.080879 | -2.515323 | 0.4361414E+07 |
| 6 | -2.559963 | 0.135804 | 2.609070 | 0.4361414E+07 |
| 7 | 2.599960 | -0.115454 | 2.542816 | 0.4361415E+07 |
| 8 | -0.057424 | -0.018697 | -0.024697 | 0.4276084E+05 |
| 9 | -0.054164 | 2.567780 | 2.587141 | 0.3882646E+07 |
| 10 | 2.484941 | -2.661730 | -0.024329 | 0.3882647E+07 |
| 11 | 2.599133 | 2.593880 | -0.106494 | 0.3882646E+07 |
| 12 | 2.709885 | 0.037354 | -2.584614 | 0.3882647E+07 |
| 13 | 0.939971 | -0.995343 | 0.962423 | 0.3190341E+03 |
| 14 | -1.111251 | -0.947174 | -0.971709 | 0.3190372E+03 |
| 15 | 0.964803 | 0.941799 | -0.993389 | 0.3190253E+03 |
| 16 | -0.994050 | 0.992655 | 1.010324 | 0.3189856E+03 |
| 17 | -3.048178 | -1.132760 | 1.167318 | 0.3188782E+03 |
| 18 | 3.208345 | -1.237229 | -1.194923 | 0.3187986E+03 |
| 19 | -3.076527 | 1.102165 | -1.091052 | 0.3188827E+03 |
| 20 | 3.095450 | 1.177984 | 1.253779 | 0.3188350E+03 |
| 21 | 1.354685 | -1.276327 | -3.187434 | 0.3186575E+03 |
| 22 | 1.169288 | 1.110285 | 3.067141 | 0.3188373E+03 |
| 23 | -1.215308 | 1.083800 | -2.997915 | 0.3188744E+03 |
| 24 | -1.214463 | -1.134138 | 3.034436 | 0.3188730E+03 |
| 25 | -1.199448 | 2.917663 | -1.150555 | 0.3188655E+03 |
| 26 | -1.196002 | -2.970563 | 1.201549 | 0.3188566E+03 |
| 27 | 1.160887 | 3.094808 | 1.180990 | 0.3188283E+03 |
| 28 | 1.114799 | -3.138325 | -1.198432 | 0.3189764E+03 |
| 29 | 3.370274 | -1.533943 | 1.611402 | 0.3189766E+03 |
| 30 | -3.494578 | -1.553791 | -1.483832 | 0.3189358E+03 |
| 31 | 3.470580 | 1.574714 | -1.534412 | 0.3188659E+03 |
| 32 | -3.466510 | 1.504268 | 1.521423 | 0.3189274E+03 |
| 33 | 1.438625 | -1.501293 | 3.474405 | 0.3189310E+03 |
| 34 | 1.455174 | 1.504325 | -3.479513 | 0.3189525E+03 |
| 35 | -1.618418 | 1.514395 | 3.480740 | 0.3189413E+03 |
| 36 | -1.868529 | -1.569263 | -3.557900 | 0.3187129E+03 |
| 37 | -1.491117 | -3.494429 | -1.394729 | 0.3187320E+03 |
| 38 | -1.603293 | 3.461872 | 1.517014 | 0.3189401E+03 |
| 39 | 1.429943 | -3.478922 | 1.617889 | 0.3189516E+03 |
| 40 | 1.430576 | 3.461020 | -1.577189 | 0.3189233E+03 |
| 41 | -0.278859 | -3.722206 | 3.828638 | 0.3192546E+03 |
| 42 | 3.964078 | -0.127548 | -3.861169 | 0.3190914E+03 |
| 43 | -0.295632 | 3.680545 | -3.779289 | 0.3192581E+03 |
| 44 | 0.220586 | 3.796265 | 3.866566 | 0.3191084E+03 |
| 45 | 3.727339 | -3.961293 | -0.190591 | 0.3190736E+03 |
| 46 | 3.808500 | 3.881375 | 0.194239 | 0.3191137E+03 |
| 47 | -3.781055 | 3.739020 | -0.231640 | 0.3192584E+03 |
| 48 | -3.796231 | -3.719708 | 0.247047 | 0.3192601E+03 |
| 49 | -3.872374 | 0.337304 | -3.663485 | 0.3192638E+03 |
| 50 | -3.818268 | -0.222727 | 3.771983 | 0.3192558E+03 |
| 51 | 3.765747 | 0.154524 | 3.824321 | 0.3192366E+03 |
| 52 | -1.510876 | -2.264830 | -2.949422 | 0.4508065E+00 |
| 53 | -0.473152 | -3.330386 | -1.281432 | 0.4008361E+00 |
| 54 | 1.129648 | -1.953407 | -2.480045 | 0.4334169E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 1.801508 | 0.475263 | -1.752547 | 0.3311534E-01 | 0.1383611E+00 | 0.4280385E-01 | 0.1700779E+01 | 0.3621032E-01 | 0.3286525E-01 | -0.3114023E-01 | 0.1725024E-02 |
| 58 | -1.802785 | -1.689188 | -0.511522 | 0.5617782E-01 | 0.2263053E+00 | 0.1336525E+00 | 0.2509150E+01 | 0.1748872E-01 | 0.6137730E-01 | -0.6617827E-01 | -0.4800970E-02 |
| 59 | -1.834816 | -2.740113 | 0.602456 | 0.1423428E+00 | 0.5995892E+00 | 0.1140394E+01 | 0.4459834E+01 | 0.1230659E-01 | 0.2113511E+00 | -0.2728048E+00 | -0.6145375E-01 |
| 61 | -3.044881 | -1.991370 | -0.827647 | 0.1459034E+00 | 0.5762789E+00 | 0.1128895E+01 | 0.4835293E+01 | 0.6594191E-01 | 0.2121497E+00 | -0.2802297E+00 | -0.6807997E-01 |
| 63 | -3.065805 | -0.860326 | -1.958155 | 0.1254764E+00 | 0.4788001E+00 | 0.7888362E+00 | 0.4526149E+01 | 0.1740254E-01 | 0.1700967E+00 | -0.2204934E+00 | -0.5039668E-01 |
| 65 | -3.211594 | 3.197817 | -0.053513 | 0.2354121E+00 | 0.8718108E+00 | 0.3001689E+01 | 0.7094234E+01 | 0.1782497E-02 | 0.4030031E+00 | -0.5880534E+00 | -0.1850504E+00 |
| 67 | -2.993582 | -0.038076 | 0.012314 | 0.6373264E-02 | 0.2555766E-01 | 0.9550023E-03 | 0.5906931E+00 | 0.1410554E+01 | 0.4888640E-02 | -0.3387866E-02 | 0.1500774E-02 |
| 69 | -3.239572 | -0.056965 | 3.236982 | 0.2355137E+00 | 0.8669046E+00 | 0.2990982E+01 | 0.7139517E+01 | 0.1749460E-02 | 0.4023707E+00 | -0.5880153E+00 | -0.1856446E+00 |
| 70 | -3.296256 | 0.143554 | -3.135282 | 0.2357630E+00 | 0.8820443E+00 | 0.3036535E+01 | 0.7029354E+01 | 0.4185015E-02 | 0.4053491E+00 | -0.5901872E+00 | -0.1848380E+00 |
| 72 | -2.848286 | 0.550404 | -1.752081 | 0.1527039E+00 | 0.6441811E+00 | 0.1328869E+01 | 0.4666833E+01 | 0.1665620E-01 | 0.2326254E+00 | -0.3042056E+00 | -0.7158015E-01 |
| 73 | -3.023989 | 0.861052 | 2.019726 | 0.1342698E+00 | 0.5247751E+00 | 0.9320397E+00 | 0.4623144E+01 | 0.3725519E-01 | 0.1885505E+00 | -0.2459072E+00 | -0.5735669E-01 |
| 75 | -3.232195 | -3.164337 | 0.095213 | 0.2349052E+00 | 0.8789381E+00 | 0.3013408E+01 | 0.7011471E+01 | 0.6341655E-03 | 0.4032668E+00 | -0.5867990E+00 | -0.1835322E+00 |
| 77 | -2.807319 | -1.774501 | 0.587194 | 0.1479198E+00 | 0.6142799E+00 | 0.1219734E+01 | 0.4641134E+01 | 0.1638360E-01 | 0.2211698E+00 | -0.2887696E+00 | -0.6759982E-01 |
| 78 | -3.017031 | 1.988328 | 0.878956 | 0.1373745E+00 | 0.5332400E+00 | 0.9749911E+00 | 0.4726438E+01 | 0.3643182E-01 | 0.1938869E+00 | -0.2544638E+00 | -0.6057690E-01 |
| 80 | -2.031441 | 3.028345 | 0.883176 | 0.1665436E+00 | 0.6501610E+00 | 0.1486662E+01 | 0.5343250E+01 | 0.4832061E-01 | 0.2531090E+00 | -0.3436778E+00 | -0.9056878E-01 |
| 82 | -2.213568 | -0.880810 | -3.042262 | 0.1380652E+00 | 0.5201058E+00 | 0.9723161E+00 | 0.4886467E+01 | 0.1190371E+00 | 0.1925793E+00 | -0.2551322E+00 | -0.6255285E-01 |
| 83 | -1.838781 | -0.543290 | 2.818720 | 0.1560811E+00 | 0.6492166E+00 | 0.1373430E+01 | 0.4802573E+01 | 0.1697259E-01 | 0.2381157E+00 | -0.3139272E+00 | -0.7581153E-01 |
| 84 | -1.828514 | -0.502044 | -1.702748 | 0.5492865E-01 | 0.2217363E+00 | 0.1284043E+00 | 0.2466652E+01 | 0.1872754E-01 | 0.5974547E-01 | -0.6405688E-01 | -0.4311406E-02 |
| 85 | -1.866024 | 0.541659 | -2.757717 | 0.1603154E+00 | 0.6679293E+00 | 0.1459955E+01 | 0.4880991E+01 | 0.1747188E-01 | 0.2471614E+00 | -0.3273405E+00 | -0.8017909E-01 |
| 89 | 0.217066 | -1.218600 | -1.917296 | 0.5399082E-02 | 0.2107536E-01 | 0.6335418E-03 | 0.5432980E+00 | 0.7296633E+00 | 0.3989652E-02 | -0.2710463E-02 | 0.1279188E-02 |
| 91 | -1.744230 | 0.553318 | 1.772234 | 0.4693774E-01 | 0.1876281E+00 | 0.8605957E-01 | 0.2243118E+01 | 0.1512893E-01 | 0.4880769E-01 | -0.5070835E-01 | -0.1900657E-02 |
| 92 | -2.047275 | 0.873091 | 3.060133 | 0.1671967E+00 | 0.6498954E+00 | 0.1495650E+01 | 0.5380414E+01 | 0.4008307E-01 | 0.2540120E+00 | -0.3455501E+00 | -0.9153815E-01 |
| 93 | -1.978243 | -3.018648 | -0.768182 | 0.1394113E+00 | 0.5133833E+00 | 0.9687039E+00 | 0.5031159E+01 | 0.8836860E-01 | 0.1931853E+00 | -0.2580247E+00 | -0.6483942E-01 |
| 94 | -1.542753 | -2.679640 | -2.387551 | 0.2478749E-01 | 0.7784560E-01 | 0.2195955E-01 | 0.1865377E+01 | 0.2775006E-01 | 0.1902474E-01 | -0.1858808E-01 | 0.4366595E-03 |
| 96 | -1.734902 | 1.739709 | 0.570544 | 0.5055183E-01 | 0.2031651E+00 | 0.1033835E+00 | 0.2344187E+01 | 0.1369010E-01 | 0.5370490E-01 | -0.5661851E-01 | -0.2913613E-02 |
| 104 | -0.700587 | -3.365190 | -1.304899 | 0.2805807E+00 | -0.1313547E+01 | 0.4186499E+01 | -0.6308563E+01 | 0.2976363E-02 | 0.1263503E+00 | -0.5810874E+00 | -0.4547371E+00 |
| 109 | -0.574953 | -2.760093 | 1.848209 | 0.1327413E+00 | 0.5533577E+00 | 0.9701807E+00 | 0.4301472E+01 | 0.8453234E-02 | 0.1914035E+00 | -0.2444676E+00 | -0.5306406E-01 |
| 111 | -0.581075 | -1.801155 | 2.808025 | 0.1172368E+00 | 0.4942697E+00 | 0.7457234E+00 | 0.3915218E+01 | 0.7250398E-02 | 0.1630105E+00 | -0.2024536E+00 | -0.3944310E-01 |
| 113 | -0.254304 | -1.433430 | -3.335450 | 0.5342555E-02 | 0.1947045E-01 | 0.6849810E-03 | 0.5778548E+00 | 0.1966400E+00 | 0.3713871E-02 | -0.2560129E-02 | 0.1153742E-02 |
| 114 | -0.878319 | 2.005266 | 3.045735 | 0.9775590E-01 | 0.4086866E+00 | 0.5113218E+00 | 0.3497795E+01 | 0.3406620E-02 | 0.1276770E+00 | -0.1531824E+00 | -0.2550537E-01 |
| 117 | -0.559245 | 2.702248 | -1.818128 | 0.1161016E+00 | 0.4866449E+00 | 0.7244510E+00 | 0.3912592E+01 | 0.6482521E-02 | 0.1604426E+00 | -0.1992240E+00 | -0.3878138E-01 |
| 118 | -0.870456 | 3.025944 | 2.016794 | 0.9844030E-01 | 0.4068739E+00 | 0.5146271E+00 | 0.3554470E+01 | 0.7288769E-02 | 0.1280715E+00 | -0.1544246E+00 | -0.2635306E-01 |
| 119 | 0.596590 | 1.790563 | 2.829953 | 0.1310795E+00 | 0.5583526E+00 | 0.9878290E+00 | 0.4174416E+01 | 0.1602389E-01 | 0.1901753E+00 | -0.2407624E+00 | -0.5058712E-01 |
| 122 | -0.569952 | -0.464197 | -0.480183 | 0.1875114E+00 | 0.5095391E+00 | 0.1364727E+01 | 0.8307720E+01 | 0.2375742E-01 | 0.2613027E+00 | -0.3952206E+00 | -0.1339179E+00 |
| 126 | -0.508069 | 0.467992 | 0.472474 | 0.1755643E+00 | 0.4586738E+00 | 0.1145349E+01 | 0.8269947E+01 | 0.1421518E-02 | 0.2344960E+00 | -0.3543235E+00 | -0.1198275E+00 |
| 130 | 0.030722 | -3.269435 | -1.256211 | 0.5837966E-01 | 0.1243632E+00 | 0.1382100E+00 | 0.4868074E+01 | 0.2858678E-02 | 0.4595259E-01 | -0.6081438E-01 | -0.1486179E-01 |
| 131 | -0.089545 | -3.186958 | 3.256974 | 0.2352149E+00 | 0.8675907E+00 | 0.2988217E+01 | 0.7118792E+01 | 0.1325811E-02 | 0.4019400E+00 | -0.5869823E+00 | -0.1850423E+00 |
| 133 | 0.545855 | 1.680962 | -1.745618 | 0.5133881E-01 | 0.2063406E+00 | 0.1078954E+00 | 0.2368308E+01 | 0.1837362E-01 | 0.5475169E-01 | -0.5791822E-01 | -0.3166534E-02 |
| 134 | -0.512536 | 1.741927 | 1.759768 | 0.4331684E-01 | 0.1848680E+00 | 0.8300179E-01 | 0.1991495E+01 | 0.1267202E-01 | 0.4615150E-01 | -0.4608599E-01 | 0.6550923E-04 |
| 135 | -0.568453 | 1.745707 | -2.782559 | 0.1155497E+00 | 0.4840004E+00 | 0.7190810E+00 | 0.3902854E+01 | 0.9704242E-02 | 0.1593743E+00 | -0.1977486E+00 | -0.3837425E-01 |
| 137 | -0.085059 | 3.134784 | -3.225216 | 0.2352422E+00 | 0.8741383E+00 | 0.3005453E+01 | 0.7066837E+01 | 0.2044852E-02 | 0.4030811E+00 | -0.5876276E+00 | -0.1845465E+00 |
| 138 | 0.520568 | -1.740346 | 1.738239 | 0.4686768E-01 | 0.1878081E+00 | 0.8655950E-01 | 0.2235397E+01 | 0.1675599E-01 | 0.4879409E-01 | -0.5063615E-01 | -0.1842058E-02 |
| 141 | 0.092698 | 3.227905 | 3.274620 | 0.2100014E+00 | 0.7902418E+00 | 0.2376123E+01 | 0.6469789E+01 | 0.2696984E-02 | 0.3447360E+00 | -0.4919116E+00 | -0.1471756E+00 |
| 142 | 0.420384 | -0.490036 | 0.452214 | 0.1815900E+00 | 0.4772881E+00 | 0.1242373E+01 | 0.8407221E+01 | 0.2606978E-02 | 0.2467425E+00 | -0.3741629E+00 | -0.1274204E+00 |
| 143 | 0.432544 | 0.446183 | -0.492208 | 0.1834138E+00 | 0.4884075E+00 | 0.1282181E+01 | 0.8353799E+01 | 0.6587526E-02 | 0.2514037E+00 | -0.3807055E+00 | -0.1293018E+00 |
| 145 | 0.825590 | -3.037801 | 2.056791 | 0.1756493E+00 | 0.6840923E+00 | 0.1667519E+01 | 0.5549355E+01 | 0.5049490E-01 | 0.2721933E+00 | -0.3733636E+00 | -0.1011703E+00 |
| 146 | 0.853358 | 1.953992 | -3.045215 | 0.1752127E+00 | 0.6810918E+00 | 0.1653626E+01 | 0.5550730E+01 | 0.5254136E-01 | 0.2710385E+00 | -0.3718040E+00 | -0.1007655E+00 |
| 148 | 1.146741 | -2.342601 | -2.044541 | 0.4220615E-01 | 0.1154901E+00 | 0.6825401E-01 | 0.3052775E+01 | 0.1496769E-01 | 0.3393856E-01 | -0.3900460E-01 | -0.5066043E-02 |
| 149 | 1.180630 | -1.799844 | -2.638619 | 0.3096239E+00 | -0.1517553E+01 | 0.5164620E+01 | -0.6434678E+01 | 0.1993166E-02 | 0.1539480E+00 | -0.6872844E+00 | -0.5333363E+00 |
| 150 | 0.829059 | -1.983615 | 3.043283 | 0.1587017E+00 | 0.6210567E+00 | 0.1345418E+01 | 0.5161602E+01 | 0.5687582E-01 | 0.2370781E+00 | -0.3188920E+00 | -0.8181393E-01 |
| 151 | 0.839075 | 2.996987 | -2.030794 | 0.1670873E+00 | 0.6490804E+00 | 0.1493103E+01 | 0.5381300E+01 | 0.4639296E-01 | 0.2537174E+00 | -0.3451647E+00 | -0.9144732E-01 |
| 152 | 1.735378 | -0.545557 | 1.718823 | 0.4058280E-01 | 0.1602035E+00 | 0.5985377E-01 | 0.2061474E+01 | 0.6274095E-01 | 0.4046123E-01 | -0.4087157E-01 | -0.4103480E-03 |
| 154 | 1.746510 | -2.913246 | -0.646706 | 0.1733874E+00 | 0.6846343E+00 | 0.1645804E+01 | 0.5426463E+01 | 0.6981435E-02 | 0.2689034E+00 | -0.3666481E+00 | -0.9774477E-01 |
| 155 | 1.925787 | -3.077623 | 0.840318 | 0.9002614E-01 | 0.3777952E+00 | 0.4318045E+00 | 0.3298408E+01 | 0.5043133E-02 | 0.1148877E+00 | -0.1353265E+00 | -0.2043885E-01 |
| 157 | 1.677025 | -1.789462 | 0.453184 | 0.3756693E-01 | 0.1578733E+00 | 0.5873896E-01 | 0.1839277E+01 | 0.1986249E-01 | 0.3841108E-01 | -0.3735384E-01 | 0.1057242E-02 |
| 159 | 1.743656 | 1.729896 | -0.534289 | 0.3676759E-01 | 0.1544937E+00 | 0.5508796E-01 | 0.1813334E+01 | 0.3489552E-01 | 0.3742180E-01 | -0.3622019E-01 | 0.1201615E-02 |
| 160 | 1.975951 | 3.037324 | -0.881139 | 0.1018021E+00 | 0.4201816E+00 | 0.5547654E+00 | 0.3640021E+01 | 0.4036100E-02 | 0.1337582E+00 | -0.1624709E+00 | -0.2871278E-01 |
| 161 | 1.833123 | 2.850635 | 0.576360 | 0.1214035E+00 | 0.5232269E+00 | 0.8435600E+00 | 0.3920203E+01 | 0.2230134E-01 | 0.1726693E+00 | -0.2145319E+00 | -0.4186258E-01 |
| 162 | 1.834255 | 0.534447 | 2.808573 | 0.1360058E+00 | 0.5627078E+00 | 0.1008000E+01 | 0.4404799E+01 | 0.1697745E-01 | 0.1970602E+00 | -0.2534435E+00 | -0.5638329E-01 |
| 163 | 2.045343 | 0.808373 | -3.042076 | 0.8771198E-01 | 0.3656991E+00 | 0.4045323E+00 | 0.3262778E+01 | 0.1892376E-01 | 0.1106663E+00 | -0.1299078E+00 | -0.1924152E-01 |
| 164 | 2.940792 | -2.064402 | 0.832681 | 0.7874007E-01 | 0.3284345E+00 | 0.3149610E+00 | 0.3034991E+01 | 0.2170229E-01 | 0.9627223E-01 | -0.1104359E+00 | -0.1416362E-01 |
| 165 | 2.859153 | -1.903377 | -0.646107 | 0.1256971E+00 | 0.5302774E+00 | 0.8909415E+00 | 0.4098756E+01 | 0.1497572E-01 | 0.1789411E+00 | -0.2253129E+00 | -0.4637179E-01 |
| 166 | 2.849914 | 1.842947 | 0.613774 | 0.1108499E+00 | 0.4787517E+00 | 0.7004719E+00 | 0.3681814E+01 | 0.1776541E-01 | 0.1532367E+00 | -0.1867855E+00 | -0.3354880E-01 |
| 167 | 2.996654 | -0.876543 | 2.036054 | 0.1756667E+00 | 0.6878974E+00 | 0.1670113E+01 | 0.5519568E+01 | 0.4701940E-01 | 0.2728536E+00 | -0.3737328E+00 | -0.1008792E+00 |
| 168 | 2.963267 | -0.642575 | -1.844324 | 0.1364747E+00 | 0.5657950E+00 | 0.1051109E+01 | 0.4405966E+01 | 0.2835898E-01 | 0.1981689E+00 | -0.2548891E+00 | -0.5672015E-01 |
| 169 | 2.849994 | 0.576132 | 1.851652 | 0.1590550E+00 | 0.6530086E+00 | 0.1412775E+01 | 0.4927270E+01 | 0.1448958E-01 | 0.2428993E+00 | -0.3225465E+00 | -0.7964718E-01 |
| 170 | 3.229471 | 0.029451 | 3.235115 | 0.2338930E+00 | 0.8521027E+00 | 0.2924684E+01 | 0.7180422E+01 | 0.6606844E-02 | 0.3969529E+00 | -0.5808800E+00 | -0.1839272E+00 |
| 171 | 3.101240 | 0.851502 | -2.021725 | 0.1190593E+00 | 0.4929452E+00 | 0.7746456E+00 | 0.4027973E+01 | 0.8639964E-02 | 0.1648896E+00 | -0.2065429E+00 | -0.4165332E-01 |
| 172 | 3.151639 | -3.360295 | -0.113327 | 0.2042984E+00 | 0.7651776E+00 | 0.2235334E+01 | 0.6382035E+01 | 0.8080498E-02 | 0.3310042E+00 | -0.4707140E+00 | -0.1397098E+00 |
| 173 | 3.050870 | 2.043953 | -0.864941 | 0.1363026E+00 | 0.5566177E+00 | 0.1023443E+01 | 0.4469199E+01 | 0.1342673E-01 | 0.1964211E+00 | -0.2536877E+00 | -0.5726666E-01 |
| 174 | 3.249281 | 3.285979 | 0.054346 | 0.2117689E+00 | 0.7891780E+00 | 0.2403722E+01 | 0.6569645E+01 | 0.8333195E-02 | 0.3475554E+00 | -0.4978164E+00 | -0.1502610E+00 |
| 175 | 3.383823 | -0.051137 | -3.270727 | 0.2089133E+00 | 0.7746943E+00 | 0.2324952E+01 | 0.6542740E+01 | 0.6577609E-02 | 0.3403084E+00 | -0.4869431E+00 | -0.1466348E+00 |
| 176 | -2.811502 | 1.783098 | -0.504680 | 0.1230601E+00 | 0.5143908E+00 | 0.8229908E+00 | 0.4078643E+01 | 0.1400831E-01 | 0.1731491E+00 | -0.2177006E+00 | -0.4455144E-01 |
| 178 | -2.802916 | -0.536574 | 1.840011 | 0.1266746E+00 | 0.5297294E+00 | 0.8768745E+00 | 0.4156315E+01 | 0.8518989E-02 | 0.1800266E+00 | -0.2276209E+00 | -0.4759430E-01 |
| 179 | -1.823454 | 2.735156 | -0.542538 | 0.1529623E+00 | 0.6387233E+00 | 0.1315767E+01 | 0.4719988E+01 | 0.1706265E-01 | 0.2320692E+00 | -0.3044575E+00 | -0.7238833E-01 |
| 180 | -1.591352 | -2.106677 | -3.085853 | 0.3246478E+00 | -0.1646767E+01 | 0.5816611E+01 | -0.6417046E+01 | 0.2436537E-02 | 0.1658463E+00 | -0.7433844E+00 | -0.5775380E+00 |
| 181 | -0.040976 | 0.002776 | 2.980827 | 0.5501214E-02 | 0.2162267E-01 | 0.6471642E-03 | 0.5463464E+00 | 0.3341751E+01 | 0.4096006E-02 | -0.2786345E-02 | 0.1309661E-02 |
| 182 | 0.591684 | 2.839461 | 1.834837 | 0.1430228E+00 | 0.6010693E+00 | 0.1175713E+01 | 0.4484327E+01 | 0.1541171E-01 | 0.2124862E+00 | -0.2747051E+00 | -0.6221887E-01 |
| 184 | 1.975586 | -0.846118 | 3.017752 | 0.1138256E+00 | 0.4442848E+00 | 0.6485678E+00 | 0.4146528E+01 | 0.1443304E-01 | 0.1508075E+00 | -0.1905437E+00 | -0.3973625E-01 |
| 185 | 1.991450 | -0.665069 | -2.883665 | 0.1312904E+00 | 0.5141796E+00 | 0.9213725E+00 | 0.4545204E+01 | 0.1130750E+00 | 0.1830737E+00 | -0.2376025E+00 | -0.5452882E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.283712 | -1.150550 | -1.279842 | 0.3117717E-01 | 0.1291346E+00 | 0.2366512E-01 | 0.1648030E+01 | -0.5410247E+01 | 0.3038984E-01 | -0.2849602E-01 | 0.1893814E-02 |
| 60 | -1.723559 | -0.475019 | 0.587462 | 0.9263029E-02 | 0.3605329E-01 | 0.1042989E-02 | 0.7808902E+00 | -0.1452497E+01 | 0.7181951E-02 | -0.5350579E-02 | 0.1831372E-02 |
| 62 | -2.146885 | -2.176337 | -2.056651 | 0.1114803E-01 | 0.4919883E-01 | 0.1582389E-02 | 0.7792108E+00 | -0.1249406E+01 | 0.9797149E-02 | -0.7294591E-02 | 0.2502558E-02 |
| 64 | -2.966289 | -0.237082 | -0.187471 | 0.6276246E-02 | 0.2647162E-01 | 0.7174716E-03 | 0.5559032E+00 | -0.2025143E+01 | 0.5025089E-02 | -0.3432273E-02 | 0.1592816E-02 |
| 66 | -1.732944 | 0.576580 | -0.447332 | 0.9517827E-02 | 0.3747753E-01 | 0.1115781E-02 | 0.7859685E+00 | -0.1440869E+01 | 0.7473596E-02 | -0.5577808E-02 | 0.1895788E-02 |
| 71 | -3.010182 | 0.215334 | 0.264156 | 0.6183178E-02 | 0.2593593E-01 | 0.6722627E-03 | 0.5534319E+00 | -0.1876458E+01 | 0.4920729E-02 | -0.3357475E-02 | 0.1563254E-02 |
| 74 | -2.204987 | 1.185588 | 1.303639 | 0.2849203E-01 | 0.1140088E+00 | 0.1853061E-01 | 0.1606499E+01 | -0.5619488E+01 | 0.2663293E-01 | -0.2476366E-01 | 0.1869276E-02 |
| 76 | -1.799502 | -1.723437 | 1.783894 | 0.1258508E-01 | 0.6322732E-01 | 0.2657718E-02 | 0.7421097E+00 | -0.1250095E+01 | 0.1249295E-01 | -0.9179078E-02 | 0.3313877E-02 |
| 86 | -0.574676 | 0.547179 | -1.651517 | 0.9119351E-02 | 0.3579066E-01 | 0.1057167E-02 | 0.7663903E+00 | -0.1485768E+01 | 0.7108010E-02 | -0.5268356E-02 | 0.1839654E-02 |
| 87 | -0.561489 | -0.545070 | 1.681639 | 0.8418375E-02 | 0.3285914E-01 | 0.8523957E-03 | 0.7305851E+00 | -0.1432774E+01 | 0.6476789E-02 | -0.4738794E-02 | 0.1737995E-02 |
| 90 | -0.562947 | 1.606090 | -0.547803 | 0.9424161E-02 | 0.3631817E-01 | 0.1109794E-02 | 0.7977994E+00 | -0.1509648E+01 | 0.7260305E-02 | -0.5441066E-02 | 0.1819239E-02 |
| 95 | -1.810616 | 1.680461 | -1.733894 | 0.1231672E-01 | 0.6102239E-01 | 0.2500459E-02 | 0.7417926E+00 | -0.1267126E+01 | 0.1205648E-01 | -0.8857362E-02 | 0.3199118E-02 |
| 97 | -0.313431 | -1.307770 | -2.562842 | 0.3737720E-02 | 0.1450966E-01 | 0.1489016E-03 | 0.4275306E+00 | -0.1290561E+01 | 0.2676748E-02 | -0.1726082E-02 | 0.9506665E-03 |
| 98 | -1.040464 | 2.208769 | 1.470936 | 0.2592331E-01 | 0.9890707E-01 | 0.1133111E-01 | 0.1581989E+01 | -0.2210976E+01 | 0.2300409E-01 | -0.2128141E-01 | 0.1722678E-02 |
| 100 | -0.282124 | -0.507029 | -3.078642 | 0.3122069E-02 | 0.1184577E-01 | 0.1155611E-03 | 0.3879605E+00 | -0.1425383E+01 | 0.2165782E-02 | -0.1370121E-02 | 0.7956602E-03 |
| 102 | -0.209675 | 0.181352 | 2.967934 | 0.5463460E-02 | 0.2187090E-01 | 0.5394617E-03 | 0.5339814E+00 | -0.2830823E+01 | 0.4131760E-02 | -0.2795796E-02 | 0.1335964E-02 |
| 103 | 0.511869 | 0.512620 | 1.694224 | 0.8129604E-02 | 0.3122611E-01 | 0.7579859E-03 | 0.7253443E+00 | -0.1417373E+01 | 0.6148089E-02 | -0.4489650E-02 | 0.1658439E-02 |
| 106 | 0.137740 | -2.987164 | 0.203618 | 0.5373180E-02 | 0.2107820E-01 | 0.4552044E-03 | 0.5388882E+00 | -0.1988908E+01 | 0.3986316E-02 | -0.2703082E-02 | 0.1283233E-02 |
| 107 | 1.440020 | 2.172048 | -1.019131 | 0.2398834E-01 | 0.9100640E-01 | 0.9148066E-02 | 0.1510804E+01 | -0.2048491E+01 | 0.2089660E-01 | -0.1904160E-01 | 0.1854999E-02 |
| 108 | 1.702435 | 0.558490 | 0.549604 | 0.7067673E-02 | 0.2657783E-01 | 0.5478012E-03 | 0.6748714E+00 | -0.1413743E+01 | 0.5176998E-02 | -0.3709537E-02 | 0.1467460E-02 |
| 110 | -0.610603 | -1.634047 | 0.548382 | 0.8972477E-02 | 0.3441610E-01 | 0.9805169E-03 | 0.7757209E+00 | -0.1490018E+01 | 0.6848404E-02 | -0.5092782E-02 | 0.1755621E-02 |
| 112 | 0.106613 | -0.151653 | 2.992413 | 0.5474069E-02 | 0.2211393E-01 | 0.5639500E-03 | 0.5298233E+00 | -0.3084475E+01 | 0.4173841E-02 | -0.2819200E-02 | 0.1354641E-02 |
| 116 | 0.142083 | 2.927792 | -0.155726 | 0.5109732E-02 | 0.2020470E-01 | 0.4480164E-03 | 0.5170005E+00 | -0.2506971E+01 | 0.3802693E-02 | -0.2554211E-02 | 0.1248481E-02 |
| 120 | 0.454656 | -0.807778 | -1.786098 | 0.5027979E-02 | 0.1926012E-01 | 0.3526901E-03 | 0.5279708E+00 | -0.1717790E+01 | 0.3633719E-02 | -0.2452408E-02 | 0.1181311E-02 |
| 124 | 2.187782 | 1.002071 | -1.452830 | 0.2350154E-01 | 0.8657114E-01 | 0.9641657E-02 | 0.1534854E+01 | -0.2973790E+01 | 0.1996494E-01 | -0.1828710E-01 | 0.1677843E-02 |
| 125 | 0.269551 | -1.504210 | -1.741809 | 0.5278775E-02 | 0.2051046E-01 | 0.4561044E-03 | 0.5376830E+00 | -0.2289864E+01 | 0.3877915E-02 | -0.2628216E-02 | 0.1249700E-02 |
| 127 | 1.336358 | -1.085978 | 2.183747 | 0.2578827E-01 | 0.9977529E-01 | 0.1302589E-01 | 0.1554631E+01 | -0.3213392E+01 | 0.2309229E-01 | -0.2124075E-01 | 0.1851536E-02 |
| 128 | 1.736005 | -0.594754 | -0.582687 | 0.6780331E-02 | 0.2467014E-01 | 0.4637430E-03 | 0.6784632E+00 | -0.1395105E+01 | 0.4809098E-02 | -0.3450661E-02 | 0.1358438E-02 |
| 129 | 0.539323 | 1.696916 | 0.526930 | 0.7688248E-02 | 0.2862501E-01 | 0.6480771E-03 | 0.7209633E+00 | -0.1436442E+01 | 0.5630735E-02 | -0.4105216E-02 | 0.1525518E-02 |
| 132 | 0.370600 | -1.752886 | -0.669084 | 0.6887535E-02 | 0.2521998E-01 | 0.6060422E-03 | 0.6812527E+00 | -0.1722052E+01 | 0.4919212E-02 | -0.3533429E-02 | 0.1385782E-02 |
| 136 | -1.056102 | 1.448293 | 2.227834 | 0.2561914E-01 | 0.9718259E-01 | 0.1122595E-01 | 0.1578698E+01 | -0.2336246E+01 | 0.2258968E-01 | -0.2088371E-01 | 0.1705969E-02 |
| 139 | 1.974419 | -2.051606 | 2.038537 | 0.1181250E-01 | 0.5368397E-01 | 0.1697118E-02 | 0.7864510E+00 | -0.1131999E+01 | 0.1070649E-01 | -0.7991981E-02 | 0.2714505E-02 |
| 140 | 1.782439 | 1.788004 | 1.793059 | 0.1126808E-01 | 0.5199737E-01 | 0.1806808E-02 | 0.7505537E+00 | -0.1256215E+01 | 0.1029235E-01 | -0.7585349E-02 | 0.2706997E-02 |
| 144 | 1.419230 | -2.229209 | 0.980263 | 0.2365781E-01 | 0.8968146E-01 | 0.8730018E-02 | 0.1498079E+01 | -0.1987799E+01 | 0.2054482E-01 | -0.1866928E-01 | 0.1875544E-02 |
| 147 | 3.063339 | 0.004439 | 0.000794 | 0.4250740E-02 | 0.1624827E-01 | 0.3286488E-03 | 0.4730572E+00 | -0.7823860E+01 | 0.3028309E-02 | -0.1994552E-02 | 0.1033757E-02 |
| 153 | 1.530443 | 0.905292 | -2.195249 | 0.2300726E-01 | 0.8758290E-01 | 0.7819227E-02 | 0.1464318E+01 | -0.1826120E+01 | 0.1994087E-01 | -0.1798601E-01 | 0.1954859E-02 |
| 156 | 1.919848 | -1.849804 | -1.775706 | 0.1306971E-01 | 0.5375750E-01 | 0.2224478E-02 | 0.9295741E+00 | -0.1405680E+01 | 0.1104173E-01 | -0.8644090E-02 | 0.2397642E-02 |
| 177 | -1.487954 | -1.979289 | -1.953229 | 0.1109900E-01 | 0.4902401E-01 | 0.1665500E-02 | 0.7762668E+00 | -0.1296178E+01 | 0.9756324E-02 | -0.7256644E-02 | 0.2499680E-02 |
| 183 | 2.139827 | -1.542573 | 0.953438 | 0.2385292E-01 | 0.8946381E-01 | 0.8645728E-02 | 0.1522422E+01 | -0.1959537E+01 | 0.2058570E-01 | -0.1880545E-01 | 0.1780249E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -2.352278 | 0.069797 | 0.111013 | 0.5188775E-02 | 0.2169817E-01 | 0.2098177E-03 | 0.4938915E+00 | -0.3989135E+00 | 0.4062883E-02 | -0.2701225E-02 | 0.1361658E-02 |
| 68 | -1.140945 | -1.082152 | 1.162400 | 0.5280472E-02 | 0.2067204E-01 | 0.1548261E-03 | 0.5337662E+00 | -0.7772614E-01 | 0.3905092E-02 | -0.2642173E-02 | 0.1262918E-02 |
| 79 | -0.004995 | -0.024062 | 2.326484 | 0.4538775E-02 | 0.1840201E-01 | 0.1502916E-03 | 0.4659211E+00 | -0.2924756E+00 | 0.3424247E-02 | -0.2247991E-02 | 0.1176256E-02 |
| 81 | -1.866368 | -1.959610 | -1.920678 | 0.1054143E-01 | 0.4761455E-01 | 0.9272023E-03 | 0.7334534E+00 | -0.6215902E+00 | 0.9390885E-02 | -0.6878133E-02 | 0.2512752E-02 |
| 88 | -1.170469 | 1.086312 | -1.118764 | 0.5559666E-02 | 0.2186825E-01 | 0.1757156E-03 | 0.5498111E+00 | -0.2776235E+00 | 0.4145684E-02 | -0.2824305E-02 | 0.1321379E-02 |
| 99 | -0.079184 | -2.299015 | -0.080307 | 0.4318217E-02 | 0.1723578E-01 | 0.1203908E-03 | 0.4578148E+00 | -0.2981921E+00 | 0.3201413E-02 | -0.2093881E-02 | 0.1107532E-02 |
| 101 | 1.142223 | 1.111265 | 1.088405 | 0.4544495E-02 | 0.1674403E-01 | 0.1025035E-03 | 0.5131321E+00 | -0.9196358E-01 | 0.3148668E-02 | -0.2111328E-02 | 0.1037340E-02 |
| 105 | 0.995325 | -1.134356 | -1.259468 | 0.4080422E-02 | 0.1478492E-01 | 0.1047123E-03 | 0.4856270E+00 | -0.6367539E+00 | 0.2763318E-02 | -0.1830406E-02 | 0.9329117E-03 |
| 115 | 0.033605 | 2.325486 | 0.000991 | 0.4467214E-02 | 0.1782497E-01 | 0.1502438E-03 | 0.4684308E+00 | -0.3053478E+00 | 0.3318736E-02 | -0.2181228E-02 | 0.1137508E-02 |
| 121 | 2.408318 | -0.020260 | -0.004069 | 0.3577445E-02 | 0.1396020E-01 | 0.8632016E-04 | 0.4130567E+00 | -0.1902491E+00 | 0.2566965E-02 | -0.1643880E-02 | 0.9230855E-03 |
| 123 | -0.247520 | -0.524535 | -2.695920 | 0.3017694E-02 | 0.1173036E-01 | 0.8572042E-04 | 0.3701921E+00 | -0.7310700E+00 | 0.2135997E-02 | -0.1339404E-02 | 0.7965931E-03 |
| 158 | 1.892450 | -1.965928 | 1.938874 | 0.1176694E-01 | 0.5307954E-01 | 0.1323656E-02 | 0.7902996E+00 | -0.8040841E+00 | 0.1059445E-01 | -0.7919024E-02 | 0.2675431E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 138 | 1 | 13 | 2.394763 | 2.396737 | 27 |
| 2 | 111 | 1 | 24 | 2.010345 | 2.010735 | 30 |
| 3 | 109 | 1 | 26 | 1.961651 | 1.962104 | 29 |
| 4 | 150 | 1 | 33 | 1.901764 | 1.902318 | 25 |
| 5 | 145 | 1 | 39 | 1.863009 | 1.863401 | 23 |
| 6 | 131 | 1 | 41 | 1.750862 | 1.750871 | 22 |
| 7 | 142 | 2 | 13 | 1.709690 | 1.709711 | 22 |
| 8 | 122 | 2 | 14 | 1.693946 | 1.693995 | 22 |
| 9 | 143 | 2 | 15 | 1.704660 | 1.704679 | 22 |
| 10 | 126 | 2 | 16 | 1.723767 | 1.723775 | 24 |
| 11 | 133 | 3 | 15 | 2.357744 | 2.359683 | 27 |
| 12 | 135 | 3 | 23 | 2.015532 | 2.015949 | 24 |
| 13 | 117 | 3 | 25 | 2.014620 | 2.015033 | 31 |
| 14 | 146 | 3 | 34 | 1.863795 | 1.864191 | 23 |
| 15 | 151 | 3 | 40 | 1.882132 | 1.882552 | 28 |
| 16 | 137 | 3 | 43 | 1.750778 | 1.750788 | 22 |
| 17 | 134 | 4 | 16 | 2.418834 | 2.420659 | 27 |
| 18 | 119 | 4 | 22 | 1.962531 | 1.962816 | 25 |
| 19 | 182 | 4 | 27 | 1.931675 | 1.931856 | 29 |
| 20 | 114 | 4 | 35 | 2.086871 | 2.087180 | 28 |
| 21 | 118 | 4 | 38 | 2.084315 | 2.084608 | 27 |
| 22 | 141 | 4 | 44 | 1.794879 | 1.794881 | 23 |
| 23 | 157 | 5 | 13 | 2.477389 | 2.479369 | 29 |
| 24 | 165 | 5 | 18 | 1.980607 | 1.980773 | 25 |
| 25 | 154 | 5 | 28 | 1.866266 | 1.866370 | 23 |
| 26 | 164 | 5 | 29 | 2.175164 | 2.175511 | 27 |
| 27 | 155 | 5 | 39 | 2.116059 | 2.116378 | 26 |
| 28 | 172 | 5 | 45 | 1.805563 | 1.805590 | 25 |
| 29 | 159 | 6 | 15 | 2.487365 | 2.489440 | 29 |
| 30 | 166 | 6 | 20 | 2.025200 | 2.025390 | 25 |
| 31 | 161 | 6 | 27 | 1.994266 | 1.994464 | 25 |
| 32 | 173 | 6 | 31 | 1.958844 | 1.959157 | 27 |
| 33 | 160 | 6 | 40 | 2.068912 | 2.069218 | 26 |
| 34 | 174 | 6 | 46 | 1.791829 | 1.791835 | 26 |
| 35 | 96 | 7 | 16 | 2.366175 | 2.367809 | 31 |
| 36 | 176 | 7 | 19 | 1.991821 | 1.992207 | 27 |
| 37 | 179 | 7 | 25 | 1.905761 | 1.906199 | 28 |
| 38 | 78 | 7 | 32 | 1.960697 | 1.961276 | 27 |
| 39 | 80 | 7 | 38 | 1.884213 | 1.884618 | 30 |
| 40 | 65 | 7 | 47 | 1.750579 | 1.750589 | 24 |
| 41 | 58 | 8 | 14 | 2.318535 | 2.320514 | 30 |
| 42 | 77 | 8 | 17 | 1.920213 | 1.920702 | 27 |
| 43 | 59 | 8 | 26 | 1.933660 | 1.934101 | 27 |
| 44 | 61 | 8 | 30 | 1.935529 | 1.936110 | 28 |
| 45 | 93 | 8 | 37 | 1.964205 | 1.965145 | 27 |
| 46 | 75 | 8 | 48 | 1.751158 | 1.751173 | 23 |
| 47 | 84 | 9 | 14 | 2.325917 | 2.327732 | 30 |
| 48 | 72 | 9 | 19 | 1.906947 | 1.907375 | 27 |
| 49 | 85 | 9 | 23 | 1.887555 | 1.887935 | 28 |
| 50 | 63 | 9 | 30 | 1.999530 | 2.000108 | 28 |
| 51 | 82 | 9 | 36 | 1.966504 | 1.967656 | 27 |
| 52 | 70 | 9 | 49 | 1.749657 | 1.749668 | 23 |
| 53 | 91 | 10 | 16 | 2.396302 | 2.398081 | 31 |
| 54 | 178 | 10 | 17 | 1.981479 | 1.981895 | 25 |
| 55 | 83 | 10 | 24 | 1.898435 | 1.898880 | 29 |
| 56 | 73 | 10 | 32 | 1.969137 | 1.969735 | 27 |
| 57 | 92 | 10 | 35 | 1.883303 | 1.883705 | 28 |
| 58 | 69 | 10 | 50 | 1.750498 | 1.750508 | 24 |
| 59 | 152 | 11 | 13 | 2.455078 | 2.456797 | 29 |
| 60 | 169 | 11 | 20 | 1.892118 | 1.892424 | 29 |
| 61 | 162 | 11 | 22 | 1.955549 | 1.955888 | 25 |
| 62 | 167 | 11 | 29 | 1.863606 | 1.864014 | 24 |
| 63 | 184 | 11 | 33 | 2.033988 | 2.034487 | 27 |
| 64 | 170 | 11 | 51 | 1.753341 | 1.753352 | 24 |
| 65 | 55 | 12 | 15 | 2.528899 | 2.530864 | 32 |
| 66 | 168 | 12 | 18 | 1.950453 | 1.950681 | 27 |
| 67 | 185 | 12 | 21 | 1.981341 | 1.982142 | 27 |
| 68 | 171 | 12 | 31 | 2.011233 | 2.011530 | 29 |
| 69 | 163 | 12 | 34 | 2.127710 | 2.128044 | 26 |
| 70 | 175 | 12 | 42 | 1.797160 | 1.797170 | 27 |
| 71 | 89 | 14 | 21 | 3.331459 | 3.401705 | 37 |
| 72 | 67 | 17 | 19 | 3.177409 | 3.182135 | 35 |
| 73 | 113 | 21 | 36 | 3.257633 | 3.260719 | 37 |
| 74 | 149 | 21 | 54 | 1.004728 | 1.004793 | 20 |
| 75 | 181 | 22 | 24 | 3.274259 | 3.278611 | 35 |
| 76 | 130 | 28 | 53 | 1.601676 | 1.602298 | 24 |
| 77 | 148 | 28 | 54 | 1.745503 | 1.749109 | 23 |
| 78 | 180 | 36 | 52 | 0.990946 | 0.991023 | 19 |
| 79 | 94 | 37 | 52 | 1.982266 | 1.993279 | 30 |
| 80 | 104 | 37 | 53 | 1.037303 | 1.037432 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 214808.82 |
| System | 551.21 |
| Elapsed | 216405.27 |
Report data
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