GENERAL INFO
| Title: | /AsMoW As01Mo10W01O39-2H-iso-3991680 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115651 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo10O39W |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -5 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.03 |
| Elapsed | 1.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.91 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.08 |
| System | 0.04 |
| Elapsed | 1.83 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 1.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.79 |
| System | 0.05 |
| Elapsed | 2.14 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -327.2958 | eV |
| Kinetic Energy | 408.9413 | eV |
| Coulomb (Steric+OrbInt) Energy | -146.9577 | eV |
| XC Energy | -343.7428 | eV |
| Solvation | -29.4672 | eV |
| Total Bonding Energy | -438.5222 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000086749 |
| Orthogonalized Fragments: | 0.00037604837615 |
| SCF: | 0.00017851386944 |
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 |
|---|---|---|---|
| 1.46590013 | -2.50690130 | -0.69765082 | 2.98665933 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.46856788 | 6.16721417 | -7.01786996 | 8.59045574 | 7.34652758 | 2.87811214 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.139700 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.437 | 40.668 | 222.875 | 311.980 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 132.041 | 133.818 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 217.948 | 223.909 | |
| G (kJ.mol-1 // kcal.mol-1) | -42137.8 // -10071.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.102870 | -2.680795 | 2.488791 |
| Mo | 0.042131 | 2.595628 | -2.432368 |
| Mo | 2.526966 | -2.531846 | -0.041243 |
| Mo | 2.612523 | 2.470707 | -0.064486 |
| Mo | -2.704481 | 2.447868 | 0.153694 |
| Mo | -2.709031 | -2.465982 | -0.117468 |
| Mo | -2.449302 | -0.246977 | -2.753443 |
| Mo | -2.470370 | 0.096610 | 2.673283 |
| Mo | 2.497290 | -0.212902 | 2.632309 |
| Mo | 2.575049 | 0.170151 | -2.672788 |
| As | -0.074812 | -0.060821 | -0.055346 |
| W | -0.103357 | 2.587173 | 2.473877 |
| O | 0.930263 | -1.039463 | 0.928344 |
| O | -1.076946 | -1.016428 | -1.030153 |
| O | 0.948051 | 0.938202 | -0.995781 |
| O | -0.985552 | 0.964078 | 0.983510 |
| O | -3.018492 | -1.094024 | 1.178786 |
| O | 3.088102 | -1.126809 | -1.135030 |
| O | -3.016674 | 1.179686 | -1.085857 |
| O | 3.016965 | 1.162228 | 1.191053 |
| O | 1.370005 | -1.262931 | -3.094708 |
| O | 1.118725 | 1.174922 | 2.937810 |
| O | -1.111967 | 1.118795 | -2.994112 |
| O | -1.158890 | -1.150776 | 3.069795 |
| O | -1.183107 | 3.064912 | -1.136064 |
| O | -1.231809 | -2.996531 | 1.238688 |
| O | 1.152284 | 3.051174 | 1.091874 |
| O | 1.218949 | -3.098723 | -1.127623 |
| O | 3.381240 | -1.479653 | 1.604998 |
| O | -3.485064 | -1.543123 | -1.567535 |
| O | 3.450786 | 1.486581 | -1.511471 |
| O | -3.465327 | 1.523508 | 1.625981 |
| O | 1.420709 | -1.509296 | 3.489757 |
| O | 1.542583 | 1.481280 | -3.467854 |
| O | -1.495356 | 1.563306 | 3.451175 |
| O | -1.805304 | -1.475899 | -3.805310 |
| O | -1.637255 | -3.664995 | -1.219834 |
| O | -1.519348 | 3.414799 | 1.507180 |
| O | 1.539111 | -3.444182 | 1.584571 |
| O | 1.550704 | 3.360405 | -1.549657 |
| O | -0.228991 | -3.833407 | 3.736622 |
| O | 3.848941 | -0.084525 | -3.816761 |
| O | -0.226884 | 3.747206 | -3.697870 |
| O | 0.242319 | 3.795732 | 3.677694 |
| O | 3.797961 | -3.712535 | -0.187723 |
| O | 3.798994 | 3.695164 | 0.222186 |
| O | -3.872619 | 3.692428 | -0.164430 |
| O | -3.977001 | -3.573399 | 0.274505 |
| O | -3.807951 | 0.371265 | -3.655604 |
| O | -3.681422 | -0.212946 | 3.868218 |
| O | 3.657001 | 0.180163 | 3.855470 |
| H | 1.168410 | -1.954139 | -2.393791 |
| H | -0.674722 | -3.415960 | -1.205359 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 80 |
| 3,+1 | 40 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.102870 | -2.680795 | 2.488791 | 0.1240648E+06 |
| 2 | 0.042131 | 2.595628 | -2.432368 | 0.1240648E+06 |
| 3 | 2.526966 | -2.531846 | -0.041243 | 0.1240648E+06 |
| 4 | 2.612523 | 2.470707 | -0.064486 | 0.1240649E+06 |
| 5 | -2.704481 | 2.447868 | 0.153694 | 0.1240648E+06 |
| 6 | -2.709031 | -2.465982 | -0.117468 | 0.1240649E+06 |
| 7 | -2.449302 | -0.246977 | -2.753443 | 0.1240647E+06 |
| 8 | -2.470370 | 0.096610 | 2.673283 | 0.1240649E+06 |
| 9 | 2.497290 | -0.212902 | 2.632309 | 0.1240649E+06 |
| 10 | 2.575049 | 0.170151 | -2.672788 | 0.1240649E+06 |
| 11 | -0.074812 | -0.060821 | -0.055346 | 0.4276085E+05 |
| 12 | -0.103357 | 2.587173 | 2.473877 | 0.4361414E+07 |
| 13 | 0.930263 | -1.039463 | 0.928344 | 0.3190321E+03 |
| 14 | -1.076946 | -1.016428 | -1.030153 | 0.3190825E+03 |
| 15 | 0.948051 | 0.938202 | -0.995781 | 0.3190385E+03 |
| 16 | -0.985552 | 0.964078 | 0.983510 | 0.3190092E+03 |
| 17 | -3.018492 | -1.094024 | 1.178786 | 0.3190090E+03 |
| 18 | 3.088102 | -1.126809 | -1.135030 | 0.3190332E+03 |
| 19 | -3.016674 | 1.179686 | -1.085857 | 0.3191919E+03 |
| 20 | 3.016965 | 1.162228 | 1.191053 | 0.3190563E+03 |
| 21 | 1.370005 | -1.262931 | -3.094708 | 0.3188033E+03 |
| 22 | 1.118725 | 1.174922 | 2.937810 | 0.3189398E+03 |
| 23 | -1.111967 | 1.118795 | -2.994112 | 0.3189621E+03 |
| 24 | -1.158890 | -1.150776 | 3.069795 | 0.3190708E+03 |
| 25 | -1.183107 | 3.064912 | -1.136064 | 0.3190652E+03 |
| 26 | -1.231809 | -2.996531 | 1.238688 | 0.3190561E+03 |
| 27 | 1.152284 | 3.051174 | 1.091874 | 0.3189353E+03 |
| 28 | 1.218949 | -3.098723 | -1.127623 | 0.3192833E+03 |
| 29 | 3.381240 | -1.479653 | 1.604998 | 0.3191500E+03 |
| 30 | -3.485064 | -1.543123 | -1.567535 | 0.3190790E+03 |
| 31 | 3.450786 | 1.486581 | -1.511471 | 0.3190835E+03 |
| 32 | -3.465327 | 1.523508 | 1.625981 | 0.3190896E+03 |
| 33 | 1.420709 | -1.509296 | 3.489757 | 0.3190919E+03 |
| 34 | 1.542583 | 1.481280 | -3.467854 | 0.3191568E+03 |
| 35 | -1.495356 | 1.563306 | 3.451175 | 0.3190323E+03 |
| 36 | -1.805304 | -1.475899 | -3.805310 | 0.3194431E+03 |
| 37 | -1.637255 | -3.664995 | -1.219834 | 0.3188161E+03 |
| 38 | -1.519348 | 3.414799 | 1.507180 | 0.3190297E+03 |
| 39 | 1.539111 | -3.444182 | 1.584571 | 0.3191264E+03 |
| 40 | 1.550704 | 3.360405 | -1.549657 | 0.3191026E+03 |
| 41 | -0.228991 | -3.833407 | 3.736622 | 0.3194573E+03 |
| 42 | 3.848941 | -0.084525 | -3.816761 | 0.3194495E+03 |
| 43 | -0.226884 | 3.747206 | -3.697870 | 0.3194579E+03 |
| 44 | 0.242319 | 3.795732 | 3.677694 | 0.3193184E+03 |
| 45 | 3.797961 | -3.712535 | -0.187723 | 0.3194130E+03 |
| 46 | 3.798994 | 3.695164 | 0.222186 | 0.3194651E+03 |
| 47 | -3.872619 | 3.692428 | -0.164430 | 0.3194305E+03 |
| 48 | -3.977001 | -3.573399 | 0.274505 | 0.3194726E+03 |
| 49 | -3.807951 | 0.371265 | -3.655604 | 0.3194084E+03 |
| 50 | -3.681422 | -0.212946 | 3.868218 | 0.3194634E+03 |
| 51 | 3.657001 | 0.180163 | 3.855470 | 0.3194535E+03 |
| 52 | 1.168410 | -1.954139 | -2.393791 | 0.4328880E+00 |
| 53 | -0.674722 | -3.415960 | -1.205359 | 0.4452560E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.855757 | -1.705080 | -0.556554 | 0.4809216E-01 | 0.1962743E+00 | 0.9641591E-01 | 0.2232921E+01 | 0.2115638E-01 | 0.5097344E-01 | -0.5287829E-01 | -0.1904853E-02 |
| 55 | -2.117183 | -3.081024 | -0.687183 | 0.1360077E+00 | 0.4938207E+00 | 0.9062839E+00 | 0.5019374E+01 | 0.1264895E+00 | 0.1855814E+00 | -0.2477076E+00 | -0.6212623E-01 |
| 56 | -3.386183 | -3.058128 | 0.090882 | 0.2321719E+00 | 0.8572921E+00 | 0.2910392E+01 | 0.7049641E+01 | 0.2555206E-03 | 0.3946987E+00 | -0.5750745E+00 | -0.1803757E+00 |
| 57 | -2.067113 | 2.938488 | 0.860699 | 0.1060285E+00 | 0.4158776E+00 | 0.5500385E+00 | 0.3935667E+01 | 0.1702586E-01 | 0.1375111E+00 | -0.1710528E+00 | -0.3354170E-01 |
| 61 | -3.176565 | 0.083308 | -3.233313 | 0.2234951E+00 | 0.8236742E+00 | 0.2674871E+01 | 0.6886062E+01 | 0.1891839E-01 | 0.3736070E+00 | -0.5412955E+00 | -0.1676885E+00 |
| 64 | -2.974952 | 0.844025 | 2.106847 | 0.1086930E+00 | 0.4279009E+00 | 0.5828011E+00 | 0.3986628E+01 | 0.3640928E-01 | 0.1423952E+00 | -0.1778152E+00 | -0.3541999E-01 |
| 65 | -1.699300 | 0.520483 | 1.793104 | 0.4350722E-01 | 0.1777293E+00 | 0.7596937E-01 | 0.2086682E+01 | 0.1687117E-01 | 0.4507425E-01 | -0.4571616E-01 | -0.6419154E-03 |
| 69 | -3.088362 | 1.950459 | 0.934574 | 0.1514123E+00 | 0.5768696E+00 | 0.1181362E+01 | 0.5138120E+01 | 0.5596902E-01 | 0.2196460E+00 | -0.2950746E+00 | -0.7542859E-01 |
| 70 | -2.932905 | 0.113676 | 0.123660 | 0.5893113E-02 | 0.2382274E-01 | 0.7915923E-03 | 0.5561553E+00 | 0.2502759E+01 | 0.4522504E-02 | -0.3089323E-02 | 0.1433181E-02 |
| 71 | -2.741866 | -0.528705 | 1.881892 | 0.1178863E+00 | 0.4814071E+00 | 0.7255538E+00 | 0.4057011E+01 | 0.8282097E-02 | 0.1616126E+00 | -0.2028734E+00 | -0.4126082E-01 |
| 73 | -2.974858 | -0.923548 | -2.116474 | 0.1065264E+00 | 0.4032179E+00 | 0.5468516E+00 | 0.4091053E+01 | 0.2869617E-01 | 0.1359357E+00 | -0.1710670E+00 | -0.3513126E-01 |
| 74 | -3.118143 | -0.067744 | 3.311473 | 0.2321557E+00 | 0.8405185E+00 | 0.2864204E+01 | 0.7189489E+01 | 0.3025313E-02 | 0.3918738E+00 | -0.5736180E+00 | -0.1817442E+00 |
| 75 | -2.732038 | 0.495548 | -1.877113 | 0.5921860E-01 | 0.2497077E+00 | 0.1648501E+00 | 0.2482818E+01 | 0.8959752E-02 | 0.6745039E-01 | -0.7247386E-01 | -0.5023474E-02 |
| 76 | -2.850106 | -1.741073 | 0.573209 | 0.1411209E+00 | 0.5831844E+00 | 0.1079529E+01 | 0.4519871E+01 | 0.2289309E-01 | 0.2070273E+00 | -0.2682585E+00 | -0.6123122E-01 |
| 84 | 0.824092 | 1.999919 | -2.954857 | 0.8393994E-01 | 0.3254348E+00 | 0.3245453E+00 | 0.3407456E+01 | 0.1790015E-01 | 0.1004435E+00 | -0.1195283E+00 | -0.1908479E-01 |
| 85 | -1.810056 | 1.677597 | 0.558697 | 0.4265858E-01 | 0.1755264E+00 | 0.7321576E-01 | 0.2044630E+01 | 0.1746373E-01 | 0.4420800E-01 | -0.4453441E-01 | -0.3264083E-03 |
| 87 | -1.930449 | -2.727040 | 0.591126 | 0.9481540E-01 | 0.3879913E+00 | 0.4504855E+00 | 0.3501515E+01 | 0.1645027E-01 | 0.1212718E+00 | -0.1455457E+00 | -0.2427395E-01 |
| 91 | -1.902578 | 2.757956 | -0.518204 | 0.9146515E-01 | 0.3747416E+00 | 0.4182606E+00 | 0.3414345E+01 | 0.8757537E-02 | 0.1157693E+00 | -0.1378532E+00 | -0.2208391E-01 |
| 93 | -1.731771 | -0.612082 | -1.849865 | 0.5125887E-01 | 0.2088531E+00 | 0.1135651E+00 | 0.2333748E+01 | 0.1130683E-01 | 0.5511762E-01 | -0.5802197E-01 | -0.2904349E-02 |
| 96 | -2.104505 | -0.904742 | -3.313357 | 0.2249242E+00 | 0.8460899E+00 | 0.2747951E+01 | 0.6775225E+01 | 0.1533474E-01 | 0.3798670E+00 | -0.5482116E+00 | -0.1683446E+00 |
| 97 | -1.772939 | -0.569656 | 2.862564 | 0.1642546E+00 | 0.6854121E+00 | 0.1514030E+01 | 0.4952876E+01 | 0.4020525E-01 | 0.2556837E+00 | -0.3400144E+00 | -0.8433070E-01 |
| 99 | -1.741184 | 0.474631 | -2.861438 | 0.1358590E+00 | 0.5564784E+00 | 0.9962917E+00 | 0.4446099E+01 | 0.1757148E-01 | 0.1958363E+00 | -0.2525530E+00 | -0.5671672E-01 |
| 101 | 0.013522 | 2.978188 | -0.049893 | 0.5716769E-02 | 0.2288776E-01 | 0.7529086E-03 | 0.5502935E+00 | 0.2185944E+01 | 0.4339417E-02 | -0.2956895E-02 | 0.1382522E-02 |
| 102 | -1.945143 | 0.873779 | 3.062935 | 0.1409446E+00 | 0.5456924E+00 | 0.1018033E+01 | 0.4820360E+01 | 0.6209280E-01 | 0.2005501E+00 | -0.2646772E+00 | -0.6412704E-01 |
| 107 | -0.226915 | -1.319791 | -3.396739 | 0.4519177E-02 | 0.1746875E-01 | 0.5503535E-03 | 0.4872855E+00 | 0.1818573E+00 | 0.3266137E-02 | -0.2165085E-02 | 0.1101051E-02 |
| 108 | 0.246694 | -1.203238 | -1.921054 | 0.6482178E-02 | 0.2566289E-01 | 0.1018173E-02 | 0.6051214E+00 | 0.4320484E+00 | 0.4924197E-02 | -0.3432671E-02 | 0.1491526E-02 |
| 112 | -0.512931 | 0.431703 | 0.444987 | 0.1770291E+00 | 0.4632383E+00 | 0.1166153E+01 | 0.8302648E+01 | 0.6126217E-02 | 0.2374608E+00 | -0.3591119E+00 | -0.1216512E+00 |
| 113 | -0.534088 | 1.737705 | 1.692311 | 0.4938284E-01 | 0.1981804E+00 | 0.9786163E-01 | 0.2311244E+01 | 0.2909713E-01 | 0.5211521E-01 | -0.5468532E-01 | -0.2570105E-02 |
| 114 | -0.609381 | -2.826252 | 1.824643 | 0.1629842E+00 | 0.6732291E+00 | 0.1477249E+01 | 0.4977669E+01 | 0.4148837E-01 | 0.2518345E+00 | -0.3353617E+00 | -0.8352722E-01 |
| 116 | 0.504517 | -1.825242 | 1.677737 | 0.4327009E-01 | 0.1777530E+00 | 0.7553233E-01 | 0.2067486E+01 | 0.2302350E-01 | 0.4493807E-01 | -0.4543790E-01 | -0.4998242E-03 |
| 118 | -0.565032 | 1.811197 | -2.714075 | 0.1261601E+00 | 0.5301263E+00 | 0.8626147E+00 | 0.4125126E+01 | 0.7987398E-02 | 0.1794726E+00 | -0.2264137E+00 | -0.4694104E-01 |
| 119 | -0.840306 | 2.032368 | 2.975580 | 0.1286477E+00 | 0.5052335E+00 | 0.8570569E+00 | 0.4471545E+01 | 0.3032778E-01 | 0.1783378E+00 | -0.2303673E+00 | -0.5202947E-01 |
| 121 | -0.612829 | 2.824797 | -1.742536 | 0.1683352E+00 | 0.6908795E+00 | 0.1571439E+01 | 0.5118812E+01 | 0.3564173E-01 | 0.2625000E+00 | -0.3522802E+00 | -0.8978014E-01 |
| 122 | -0.859886 | 3.011027 | 1.947686 | 0.1585623E+00 | 0.6218241E+00 | 0.1346459E+01 | 0.5147688E+01 | 0.5190459E-01 | 0.2370105E+00 | -0.3185650E+00 | -0.8155450E-01 |
| 123 | 0.119292 | -2.017517 | -1.045017 | 0.7847392E-02 | 0.2993499E-01 | 0.1459939E-02 | 0.7133614E+00 | 0.5428925E+00 | 0.5878934E-02 | -0.4274121E-02 | 0.1604813E-02 |
| 124 | -0.554216 | -1.872227 | 2.780186 | 0.9683617E-01 | 0.3967484E+00 | 0.4740351E+00 | 0.3546723E+01 | 0.1394333E-01 | 0.1247563E+00 | -0.1503254E+00 | -0.2556917E-01 |
| 127 | 0.082598 | 3.240320 | 3.124799 | 0.2418744E+00 | 0.8915156E+00 | 0.3170768E+01 | 0.7257729E+01 | 0.5512530E-02 | 0.4181850E+00 | -0.6134911E+00 | -0.1953061E+00 |
| 128 | -0.099753 | 3.210224 | -3.109585 | 0.2304649E+00 | 0.8404540E+00 | 0.2834530E+01 | 0.7102980E+01 | 0.1856355E-02 | 0.3888143E+00 | -0.5675152E+00 | -0.1787008E+00 |
| 129 | -0.562953 | -0.518776 | -0.525368 | 0.1881101E+00 | 0.5053666E+00 | 0.1351206E+01 | 0.8420934E+01 | 0.2390327E-01 | 0.2615469E+00 | -0.3967521E+00 | -0.1352052E+00 |
| 130 | 0.407650 | -0.532800 | 0.418390 | 0.1800662E+00 | 0.4730274E+00 | 0.1215676E+01 | 0.8364635E+01 | 0.4172666E-02 | 0.2437005E+00 | -0.3691441E+00 | -0.1254436E+00 |
| 133 | 0.416688 | 0.419989 | -0.509052 | 0.1808514E+00 | 0.4773859E+00 | 0.1232591E+01 | 0.8348596E+01 | 0.2226221E-02 | 0.2456269E+00 | -0.3719073E+00 | -0.1262804E+00 |
| 135 | 0.793481 | -2.051360 | 2.996041 | 0.1095459E+00 | 0.4238653E+00 | 0.5859291E+00 | 0.4077361E+01 | 0.2480768E-01 | 0.1426547E+00 | -0.1793431E+00 | -0.3668838E-01 |
| 136 | 0.546738 | 1.829613 | 2.705137 | 0.1460053E+00 | 0.6135347E+00 | 0.1200342E+01 | 0.4546967E+01 | 0.8151281E-02 | 0.2184942E+00 | -0.2836047E+00 | -0.6511053E-01 |
| 137 | 0.483586 | 1.730597 | -1.683879 | 0.4768531E-01 | 0.1933956E+00 | 0.9367732E-01 | 0.2234298E+01 | 0.2832167E-01 | 0.5023690E-01 | -0.5212490E-01 | -0.1888008E-02 |
| 139 | 0.843119 | 2.979080 | -1.955815 | 0.1476977E+00 | 0.5696669E+00 | 0.1125719E+01 | 0.4992082E+01 | 0.6732124E-01 | 0.2134372E+00 | -0.2844576E+00 | -0.7102043E-01 |
| 140 | 0.567218 | 2.816817 | 1.734764 | 0.1458755E+00 | 0.6064603E+00 | 0.1191145E+01 | 0.4593192E+01 | 0.1618058E-01 | 0.2171429E+00 | -0.2826708E+00 | -0.6552784E-01 |
| 141 | 1.683009 | -0.614588 | 1.746050 | 0.3853467E-01 | 0.1589147E+00 | 0.5742575E-01 | 0.1906347E+01 | 0.4083414E-01 | 0.3910855E-01 | -0.3848843E-01 | 0.6201214E-03 |
| 143 | 0.866291 | -3.067165 | 1.999356 | 0.1660460E+00 | 0.6352317E+00 | 0.1441424E+01 | 0.5441621E+01 | 0.7660669E-01 | 0.2499007E+00 | -0.3409935E+00 | -0.9109279E-01 |
| 144 | 1.209637 | -2.323117 | -1.961284 | 0.4433021E-01 | 0.1224199E+00 | 0.8105411E-01 | 0.3125557E+01 | 0.1630989E-01 | 0.3634625E-01 | -0.4208753E-01 | -0.5741274E-02 |
| 149 | 1.214515 | -1.797787 | -2.549370 | 0.3096163E+00 | -0.1551124E+01 | 0.5310412E+01 | -0.6295153E+01 | 0.5405293E-02 | 0.1483361E+00 | -0.6844532E+00 | -0.5361171E+00 |
| 150 | 1.696107 | -1.752733 | 0.435027 | 0.4563043E-01 | 0.1835568E+00 | 0.8437892E-01 | 0.2187427E+01 | 0.1662713E-01 | 0.4732268E-01 | -0.4875617E-01 | -0.1433483E-02 |
| 153 | 3.033096 | 1.940633 | -0.831554 | 0.1355516E+00 | 0.5299521E+00 | 0.9463696E+00 | 0.4651051E+01 | 0.5336147E-01 | 0.1910268E+00 | -0.2495655E+00 | -0.5853876E-01 |
| 154 | 1.745402 | 1.674616 | -0.520007 | 0.3978320E-01 | 0.1615360E+00 | 0.6112034E-01 | 0.1977774E+01 | 0.1020190E-01 | 0.4023440E-01 | -0.4008480E-01 | 0.1495979E-03 |
| 155 | 1.729961 | 0.543067 | -1.802188 | 0.3837052E-01 | 0.1576927E+00 | 0.5677185E-01 | 0.1907499E+01 | 0.2755809E-01 | 0.3881539E-01 | -0.3820762E-01 | 0.6077794E-03 |
| 157 | 1.916558 | -0.899870 | 3.067669 | 0.1534359E+00 | 0.5936161E+00 | 0.1229401E+01 | 0.5104886E+01 | 0.6353598E-01 | 0.2252003E+00 | -0.3019965E+00 | -0.7679625E-01 |
| 159 | 1.942355 | -0.597315 | -2.860696 | 0.1443255E+00 | 0.5453753E+00 | 0.1066446E+01 | 0.5017524E+01 | 0.1184883E+00 | 0.2049140E+00 | -0.2734841E+00 | -0.6857014E-01 |
| 160 | 1.824516 | -2.829074 | -0.614985 | 0.1976613E+00 | 0.7518275E+00 | 0.2092908E+01 | 0.6147488E+01 | 0.5197365E-03 | 0.3178817E+00 | -0.4478065E+00 | -0.1299248E+00 |
| 161 | 2.001450 | -2.988234 | 0.812184 | 0.8965599E-01 | 0.3468411E+00 | 0.3786658E+00 | 0.3568191E+01 | 0.1837010E-01 | 0.1093733E+00 | -0.1320364E+00 | -0.2266305E-01 |
| 163 | 2.039820 | 2.919213 | -0.841781 | 0.1091985E+00 | 0.4228765E+00 | 0.5819220E+00 | 0.4065312E+01 | 0.2890252E-01 | 0.1421096E+00 | -0.1785001E+00 | -0.3639049E-01 |
| 165 | 2.950900 | -0.883168 | 2.073209 | 0.1686682E+00 | 0.6488038E+00 | 0.1501730E+01 | 0.5468753E+01 | 0.6339036E-01 | 0.2559734E+00 | -0.3497459E+00 | -0.9377250E-01 |
| 166 | 2.824801 | -0.510168 | -1.862700 | 0.9518060E-01 | 0.3801020E+00 | 0.4419675E+00 | 0.3597165E+01 | 0.1717423E-01 | 0.1203207E+00 | -0.1456160E+00 | -0.2529524E-01 |
| 167 | 2.752489 | 0.507772 | 1.872326 | 0.9835910E-01 | 0.4051597E+00 | 0.4933979E+00 | 0.3564603E+01 | 0.1054510E-01 | 0.1277030E+00 | -0.1541161E+00 | -0.2641308E-01 |
| 168 | 2.980948 | 0.052794 | -0.011945 | 0.5263764E-02 | 0.2113597E-01 | 0.6206467E-03 | 0.5193000E+00 | 0.3278112E+01 | 0.3979992E-02 | -0.2675990E-02 | 0.1304002E-02 |
| 169 | 3.020226 | 0.859033 | -2.045682 | 0.1283939E+00 | 0.5037753E+00 | 0.8444353E+00 | 0.4469755E+01 | 0.3344013E-01 | 0.1777856E+00 | -0.2296273E+00 | -0.5184173E-01 |
| 170 | 3.205787 | -3.163464 | -0.117360 | 0.2254338E+00 | 0.8224799E+00 | 0.2701335E+01 | 0.6996050E+01 | 0.7002161E-02 | 0.3768346E+00 | -0.5480492E+00 | -0.1712146E+00 |
| 171 | 2.954873 | -1.971924 | 0.821358 | 0.8498117E-01 | 0.3348585E+00 | 0.3402875E+00 | 0.3380309E+01 | 0.4273668E-02 | 0.1029733E+00 | -0.1222320E+00 | -0.1925867E-01 |
| 172 | 2.807516 | -1.783976 | -0.624034 | 0.1596643E+00 | 0.6486896E+00 | 0.1392445E+01 | 0.4991783E+01 | 0.2626722E-01 | 0.2430365E+00 | -0.3239006E+00 | -0.8086412E-01 |
| 173 | 2.807775 | 1.773158 | 0.602876 | 0.1620147E+00 | 0.6788803E+00 | 0.1473769E+01 | 0.4887394E+01 | 0.3891239E-01 | 0.2513948E+00 | -0.3330696E+00 | -0.8167477E-01 |
| 174 | 3.246573 | 3.125510 | 0.087553 | 0.2324328E+00 | 0.8359738E+00 | 0.2857433E+01 | 0.7242959E+01 | 0.3739717E-02 | 0.3916175E+00 | -0.5742415E+00 | -0.1826240E+00 |
| 175 | 3.256123 | 0.034218 | -3.283922 | 0.2311737E+00 | 0.8308200E+00 | 0.2819845E+01 | 0.7222210E+01 | 0.1731139E-02 | 0.3884849E+00 | -0.5692647E+00 | -0.1807799E+00 |
| 176 | -3.098741 | -1.968009 | -0.888521 | 0.1557502E+00 | 0.5961134E+00 | 0.1259480E+01 | 0.5211929E+01 | 0.8296111E-01 | 0.2288064E+00 | -0.3085845E+00 | -0.7977808E-01 |
| 177 | -3.328008 | 3.113122 | -0.015901 | 0.2280445E+00 | 0.8274390E+00 | 0.2754300E+01 | 0.7088859E+01 | 0.1067761E-01 | 0.3823065E+00 | -0.5577532E+00 | -0.1754467E+00 |
| 178 | -2.854238 | 1.769824 | -0.507609 | 0.1899065E+00 | 0.7586785E+00 | 0.1992930E+01 | 0.5698865E+01 | 0.2970101E-01 | 0.3065967E+00 | -0.4235238E+00 | -0.1169271E+00 |
| 179 | -0.013467 | -3.304499 | -1.171429 | 0.2505272E-01 | 0.8318339E-01 | 0.2589342E-01 | 0.1776921E+01 | 0.1025086E-01 | 0.2002266E-01 | -0.1924948E-01 | 0.7731862E-03 |
| 180 | -0.890596 | -3.469588 | -1.207035 | 0.3224286E+00 | -0.1676656E+01 | 0.5826425E+01 | -0.6231012E+01 | 0.4071583E-02 | 0.1558600E+00 | -0.7308839E+00 | -0.5750240E+00 |
| 181 | 1.837618 | 2.759504 | 0.545995 | 0.1285222E+00 | 0.5348365E+00 | 0.8913661E+00 | 0.4217181E+01 | 0.7007384E-02 | 0.1831187E+00 | -0.2325282E+00 | -0.4940955E-01 |
| 182 | 2.017135 | 0.867245 | -3.076955 | 0.1708221E+00 | 0.6599209E+00 | 0.1549471E+01 | 0.5491548E+01 | 0.7903415E-01 | 0.2609863E+00 | -0.3569924E+00 | -0.9600606E-01 |
| 183 | 1.767172 | 0.517324 | 2.775138 | 0.1193961E+00 | 0.5016318E+00 | 0.7641619E+00 | 0.3976900E+01 | 0.1058124E-01 | 0.1667278E+00 | -0.2080476E+00 | -0.4131984E-01 |
| 184 | 3.117153 | -0.003102 | 3.285788 | 0.2313037E+00 | 0.8322882E+00 | 0.2826515E+01 | 0.7216230E+01 | 0.5633341E-02 | 0.3889640E+00 | -0.5698559E+00 | -0.1808919E+00 |
| 185 | -0.073708 | -3.296142 | 3.156020 | 0.2311442E+00 | 0.8388046E+00 | 0.2840991E+01 | 0.7151941E+01 | 0.2995664E-02 | 0.3897625E+00 | -0.5698238E+00 | -0.1800613E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -2.200270 | 1.122202 | 1.387472 | 0.2536086E-01 | 0.9895330E-01 | 0.1364683E-01 | 0.1524484E+01 | -0.4597485E+01 | 0.2277775E-01 | -0.2081717E-01 | 0.1960578E-02 |
| 59 | -0.542553 | -0.577147 | 1.687374 | 0.8048869E-02 | 0.3132680E-01 | 0.7805727E-03 | 0.7110856E+00 | -0.1440771E+01 | 0.6149302E-02 | -0.4466903E-02 | 0.1682399E-02 |
| 60 | -2.919624 | -0.256416 | -0.289865 | 0.5427847E-02 | 0.2253281E-01 | 0.4310623E-03 | 0.5126771E+00 | -0.1439768E+01 | 0.4236803E-02 | -0.2840405E-02 | 0.1396398E-02 |
| 62 | -2.926822 | 0.211758 | 0.233645 | 0.5879698E-02 | 0.2438569E-01 | 0.6889467E-03 | 0.5412564E+00 | -0.3451998E+01 | 0.4614237E-02 | -0.3132051E-02 | 0.1482186E-02 |
| 63 | -0.655278 | -1.689195 | 0.514824 | 0.8470627E-02 | 0.3223209E-01 | 0.8779511E-03 | 0.7525186E+00 | -0.1515663E+01 | 0.6382651E-02 | -0.4707279E-02 | 0.1675372E-02 |
| 66 | 0.505827 | 1.680432 | 0.488590 | 0.8023612E-02 | 0.3137636E-01 | 0.7516747E-03 | 0.7062532E+00 | -0.1399083E+01 | 0.6152713E-02 | -0.4461335E-02 | 0.1691378E-02 |
| 67 | -1.699053 | -0.526679 | 0.538180 | 0.9308377E-02 | 0.3566738E-01 | 0.1094917E-02 | 0.7957901E+00 | -0.1541472E+01 | 0.7127219E-02 | -0.5337594E-02 | 0.1789625E-02 |
| 68 | -1.707949 | 0.514901 | -0.533823 | 0.9188372E-02 | 0.3518192E-01 | 0.1089553E-02 | 0.7895105E+00 | -0.1574411E+01 | 0.7021007E-02 | -0.5246535E-02 | 0.1774473E-02 |
| 72 | -1.756960 | 1.736209 | -1.729444 | 0.1079234E-01 | 0.5155039E-01 | 0.1814753E-02 | 0.7045423E+00 | -0.1286285E+01 | 0.1010504E-01 | -0.7322485E-02 | 0.2782556E-02 |
| 77 | 0.036530 | -2.976806 | 0.092265 | 0.4487077E-02 | 0.1770761E-01 | 0.3485687E-03 | 0.4750352E+00 | -0.2623031E+01 | 0.3301757E-02 | -0.2176612E-02 | 0.1125145E-02 |
| 78 | -2.251190 | -1.127154 | -1.441431 | 0.2884149E-01 | 0.1179103E+00 | 0.1902092E-01 | 0.1585225E+01 | -0.3900701E+01 | 0.2743982E-01 | -0.2540206E-01 | 0.2037762E-02 |
| 80 | -1.283554 | 1.171512 | 2.197991 | 0.2718744E-01 | 0.1086990E+00 | 0.1679336E-01 | 0.1558361E+01 | -0.5547045E+01 | 0.2517451E-01 | -0.2317427E-01 | 0.2000239E-02 |
| 81 | -0.253590 | -0.567078 | -2.999455 | 0.3233036E-02 | 0.1272078E-01 | 0.1300746E-03 | 0.3829277E+00 | -0.1282666E+01 | 0.2323095E-02 | -0.1465994E-02 | 0.8571010E-03 |
| 82 | 0.179572 | 2.964278 | -0.210047 | 0.5672658E-02 | 0.2349757E-01 | 0.6227706E-03 | 0.5291367E+00 | -0.2702679E+01 | 0.4434321E-02 | -0.2994250E-02 | 0.1440071E-02 |
| 83 | -0.584995 | 1.681747 | -0.525699 | 0.8087377E-02 | 0.3098129E-01 | 0.7658902E-03 | 0.7247580E+00 | -0.1444071E+01 | 0.6099130E-02 | -0.4452936E-02 | 0.1646194E-02 |
| 86 | -0.337935 | -1.130138 | -2.740282 | 0.3516372E-02 | 0.1406888E-01 | 0.1467037E-03 | 0.3982708E+00 | -0.1333082E+01 | 0.2578281E-02 | -0.1639342E-02 | 0.9389388E-03 |
| 89 | 0.339089 | -1.619473 | -1.633940 | 0.5976911E-02 | 0.2342364E-01 | 0.5575026E-03 | 0.5790997E+00 | -0.1906036E+01 | 0.4469134E-02 | -0.3082356E-02 | 0.1386778E-02 |
| 90 | -0.570044 | 0.492256 | -1.667022 | 0.9551552E-02 | 0.3721874E-01 | 0.1180989E-02 | 0.7961130E+00 | -0.1528350E+01 | 0.7437720E-02 | -0.5570755E-02 | 0.1866965E-02 |
| 92 | -1.450913 | 2.151637 | 1.047094 | 0.2708679E-01 | 0.1064652E+00 | 0.1419255E-01 | 0.1581252E+01 | -0.2698495E+01 | 0.2475872E-01 | -0.2290113E-01 | 0.1857587E-02 |
| 95 | -1.788465 | -1.722597 | 1.807627 | 0.1185558E-01 | 0.5834155E-01 | 0.2284044E-02 | 0.7280697E+00 | -0.1259289E+01 | 0.1149345E-01 | -0.8401522E-02 | 0.3091933E-02 |
| 104 | -0.220824 | 2.987067 | 0.177705 | 0.5603332E-02 | 0.2317052E-01 | 0.5663003E-03 | 0.5257202E+00 | -0.2124464E+01 | 0.4369304E-02 | -0.2945977E-02 | 0.1423326E-02 |
| 105 | 2.977825 | -0.186187 | 0.235444 | 0.5161503E-02 | 0.2127534E-01 | 0.4777789E-03 | 0.4993025E+00 | -0.2142684E+01 | 0.3988508E-02 | -0.2658181E-02 | 0.1330327E-02 |
| 109 | 0.389483 | -1.783166 | -0.710554 | 0.7237434E-02 | 0.2780767E-01 | 0.7602294E-03 | 0.6710522E+00 | -0.1802052E+01 | 0.5412127E-02 | -0.3872338E-02 | 0.1539789E-02 |
| 111 | 0.500752 | -0.766595 | -1.760505 | 0.5858275E-02 | 0.2286865E-01 | 0.4886657E-03 | 0.5736613E+00 | -0.1677084E+01 | 0.4358060E-02 | -0.2998959E-02 | 0.1359102E-02 |
| 117 | -0.210195 | -2.349347 | -1.087687 | 0.7221199E-02 | 0.2806114E-01 | 0.7795826E-03 | 0.6625063E+00 | -0.1783874E+01 | 0.5451469E-02 | -0.3887652E-02 | 0.1563817E-02 |
| 125 | 1.669388 | 0.482154 | 0.544539 | 0.7370796E-02 | 0.2860202E-01 | 0.6434674E-03 | 0.6725746E+00 | -0.1429124E+01 | 0.5568544E-02 | -0.3986584E-02 | 0.1581960E-02 |
| 126 | 0.151926 | -0.170970 | 2.948821 | 0.5349990E-02 | 0.2208821E-01 | 0.5239973E-03 | 0.5105532E+00 | -0.2250442E+01 | 0.4151251E-02 | -0.2780451E-02 | 0.1370800E-02 |
| 131 | 1.680967 | -0.540520 | -0.567973 | 0.8068323E-02 | 0.3126045E-01 | 0.7690355E-03 | 0.7154678E+00 | -0.1429917E+01 | 0.6141984E-02 | -0.4468857E-02 | 0.1673127E-02 |
| 132 | 0.530887 | 0.452333 | 1.632661 | 0.8460453E-02 | 0.3344004E-01 | 0.8873258E-03 | 0.7238841E+00 | -0.1439952E+01 | 0.6581953E-02 | -0.4803896E-02 | 0.1778057E-02 |
| 134 | 1.124581 | -1.317399 | 2.179142 | 0.2421622E-01 | 0.9485157E-01 | 0.1280642E-01 | 0.1472581E+01 | -0.5870067E+01 | 0.2162845E-01 | -0.1954402E-01 | 0.2084439E-02 |
| 138 | 1.909529 | -1.796753 | -1.726900 | 0.1451079E-01 | 0.6635680E-01 | 0.3593084E-02 | 0.8964911E+00 | -0.1473257E+01 | 0.1353814E-01 | -0.1048709E-01 | 0.3051055E-02 |
| 142 | 2.034453 | 1.975552 | -2.044327 | 0.1166243E-01 | 0.5415160E-01 | 0.1657867E-02 | 0.7632207E+00 | -0.1115150E+01 | 0.1074733E-01 | -0.7956769E-02 | 0.2790566E-02 |
| 145 | 1.081361 | 1.351682 | -2.212185 | 0.2510718E-01 | 0.9891289E-01 | 0.1309280E-01 | 0.1499766E+01 | -0.3556267E+01 | 0.2266657E-01 | -0.2060492E-01 | 0.2061649E-02 |
| 146 | 1.745618 | 1.779228 | 1.709619 | 0.1217954E-01 | 0.6036217E-01 | 0.2452574E-02 | 0.7360370E+00 | -0.1267369E+01 | 0.1191156E-01 | -0.8732580E-02 | 0.3178981E-02 |
| 147 | 1.435234 | 2.119273 | -1.033256 | 0.2652980E-01 | 0.1043628E+00 | 0.1369326E-01 | 0.1558203E+01 | -0.2758369E+01 | 0.2416956E-01 | -0.2224843E-01 | 0.1921132E-02 |
| 148 | 2.171664 | 1.121092 | -1.323194 | 0.2490788E-01 | 0.9978410E-01 | 0.1444879E-01 | 0.1467055E+01 | -0.7861363E+01 | 0.2273022E-01 | -0.2051441E-01 | 0.2215810E-02 |
| 151 | 1.400482 | -2.231381 | 1.022956 | 0.2620840E-01 | 0.1026444E+00 | 0.1330029E-01 | 0.1552430E+01 | -0.2772775E+01 | 0.2374692E-01 | -0.2183273E-01 | 0.1914190E-02 |
| 152 | 2.154826 | -1.415306 | 1.055513 | 0.2546159E-01 | 0.9972267E-01 | 0.1297923E-01 | 0.1522749E+01 | -0.3127256E+01 | 0.2294764E-01 | -0.2096461E-01 | 0.1983029E-02 |
| 158 | 2.983375 | 0.156482 | -0.121672 | 0.5252450E-02 | 0.2158556E-01 | 0.5532405E-03 | 0.5066636E+00 | -0.3774654E+01 | 0.4053286E-02 | -0.2710182E-02 | 0.1343104E-02 |
| 162 | 1.974461 | -2.028847 | 2.048390 | 0.1167459E-01 | 0.5312479E-01 | 0.1632332E-02 | 0.7793253E+00 | -0.1120970E+01 | 0.1057919E-01 | -0.7877191E-02 | 0.2702004E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 79 | -2.341784 | -0.002216 | -0.002024 | 0.4984213E-02 | 0.2038185E-01 | 0.2009575E-03 | 0.4916967E+00 | -0.4783873E+00 | 0.3814545E-02 | -0.2533628E-02 | 0.1280917E-02 |
| 88 | 1.019989 | -1.143828 | -1.231418 | 0.4463041E-02 | 0.1720905E-01 | 0.1373366E-03 | 0.4844413E+00 | -0.4829375E+00 | 0.3215540E-02 | -0.2128818E-02 | 0.1086722E-02 |
| 94 | -1.128349 | -1.124735 | 1.170843 | 0.5068923E-02 | 0.1969911E-01 | 0.1417129E-03 | 0.5232300E+00 | -0.1908662E+00 | 0.3712650E-02 | -0.2500523E-02 | 0.1212127E-02 |
| 98 | -0.261328 | -0.597126 | -2.848902 | 0.3223841E-02 | 0.1273068E-01 | 0.1128071E-03 | 0.3808183E+00 | -0.5630935E+00 | 0.2323782E-02 | -0.1464896E-02 | 0.8588865E-03 |
| 100 | -1.159814 | 1.151194 | -1.101478 | 0.5107012E-02 | 0.1970727E-01 | 0.1405808E-03 | 0.5295797E+00 | -0.3064960E+00 | 0.3719403E-02 | -0.2511987E-02 | 0.1207416E-02 |
| 103 | -0.119041 | -2.432436 | -0.101242 | 0.3906305E-02 | 0.1558036E-01 | 0.1084974E-03 | 0.4285279E+00 | -0.2576455E+00 | 0.2874920E-02 | -0.1854749E-02 | 0.1020171E-02 |
| 106 | 1.115883 | 1.071223 | 1.043732 | 0.4659457E-02 | 0.1826423E-01 | 0.1242410E-03 | 0.4904227E+00 | -0.3154737E+00 | 0.3417255E-02 | -0.2268452E-02 | 0.1148803E-02 |
| 110 | 0.023686 | -0.077079 | 2.299263 | 0.4529925E-02 | 0.1854886E-01 | 0.1566034E-03 | 0.4607312E+00 | -0.3947548E+00 | 0.3447562E-02 | -0.2257908E-02 | 0.1189653E-02 |
| 115 | 2.301920 | -0.007588 | 0.030276 | 0.4241750E-02 | 0.1724321E-01 | 0.1316288E-03 | 0.4441915E+00 | -0.3396158E+00 | 0.3193005E-02 | -0.2075208E-02 | 0.1117797E-02 |
| 120 | -0.031146 | 2.291826 | -0.010357 | 0.4544106E-02 | 0.1851400E-01 | 0.1475935E-03 | 0.4640096E+00 | -0.3345830E+00 | 0.3443611E-02 | -0.2258723E-02 | 0.1184889E-02 |
| 156 | 1.942661 | 1.886480 | -1.953628 | 0.1161445E-01 | 0.5339938E-01 | 0.1267281E-02 | 0.7686723E+00 | -0.8316227E+00 | 0.1061017E-01 | -0.7870501E-02 | 0.2739672E-02 |
| 164 | 1.895108 | -1.953346 | 1.958891 | 0.1163926E-01 | 0.5252314E-01 | 0.1283564E-02 | 0.7842804E+00 | -0.8275544E+00 | 0.1047023E-01 | -0.7809668E-02 | 0.2660559E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 116 | 1 | 13 | 2.411129 | 2.412753 | 31 |
| 2 | 124 | 1 | 24 | 2.066534 | 2.067020 | 29 |
| 3 | 114 | 1 | 26 | 1.855752 | 1.856446 | 24 |
| 4 | 135 | 1 | 33 | 2.027570 | 2.028300 | 26 |
| 5 | 143 | 1 | 39 | 1.860957 | 1.861546 | 25 |
| 6 | 185 | 1 | 41 | 1.730817 | 1.730837 | 22 |
| 7 | 130 | 2 | 13 | 1.713348 | 1.713358 | 24 |
| 8 | 129 | 2 | 14 | 1.693431 | 1.693482 | 23 |
| 9 | 133 | 2 | 15 | 1.711349 | 1.711356 | 21 |
| 10 | 112 | 2 | 16 | 1.720200 | 1.720205 | 22 |
| 11 | 137 | 3 | 15 | 2.373086 | 2.374784 | 31 |
| 12 | 118 | 3 | 23 | 1.956665 | 1.957198 | 28 |
| 13 | 121 | 3 | 25 | 1.844408 | 1.844988 | 23 |
| 14 | 84 | 3 | 34 | 2.136671 | 2.137410 | 29 |
| 15 | 139 | 3 | 40 | 1.907840 | 1.908603 | 27 |
| 16 | 128 | 3 | 43 | 1.732050 | 1.732079 | 25 |
| 17 | 113 | 4 | 16 | 2.373584 | 2.375481 | 32 |
| 18 | 136 | 4 | 22 | 1.924363 | 1.924842 | 28 |
| 19 | 140 | 4 | 27 | 1.924023 | 1.924496 | 27 |
| 20 | 119 | 4 | 35 | 1.985214 | 1.985773 | 27 |
| 21 | 122 | 4 | 38 | 1.903811 | 1.904400 | 27 |
| 22 | 127 | 4 | 44 | 1.740483 | 1.740494 | 26 |
| 23 | 150 | 5 | 13 | 2.390976 | 2.392702 | 30 |
| 24 | 172 | 5 | 18 | 1.866915 | 1.867469 | 26 |
| 25 | 160 | 5 | 28 | 1.792339 | 1.792527 | 24 |
| 26 | 171 | 5 | 29 | 2.132370 | 2.133198 | 27 |
| 27 | 161 | 5 | 39 | 2.109855 | 2.110570 | 28 |
| 28 | 170 | 5 | 45 | 1.740951 | 1.740982 | 23 |
| 29 | 154 | 6 | 15 | 2.446702 | 2.448558 | 32 |
| 30 | 173 | 6 | 20 | 1.857974 | 1.858530 | 25 |
| 31 | 181 | 6 | 27 | 1.951002 | 1.951541 | 27 |
| 32 | 153 | 6 | 31 | 1.940349 | 1.941210 | 27 |
| 33 | 163 | 6 | 40 | 2.030949 | 2.031718 | 28 |
| 34 | 174 | 6 | 46 | 1.728927 | 1.728941 | 23 |
| 35 | 85 | 7 | 16 | 2.417632 | 2.419075 | 31 |
| 36 | 178 | 7 | 19 | 1.800621 | 1.801050 | 23 |
| 37 | 91 | 7 | 25 | 2.087774 | 2.088188 | 30 |
| 38 | 69 | 7 | 32 | 1.897618 | 1.898188 | 26 |
| 39 | 57 | 7 | 38 | 2.042406 | 2.043182 | 27 |
| 40 | 177 | 7 | 47 | 1.736283 | 1.736316 | 23 |
| 41 | 54 | 8 | 14 | 2.365989 | 2.368231 | 29 |
| 42 | 76 | 8 | 17 | 1.912671 | 1.913502 | 27 |
| 43 | 87 | 8 | 26 | 2.074326 | 2.074876 | 27 |
| 44 | 176 | 8 | 30 | 1.885892 | 1.886615 | 24 |
| 45 | 55 | 8 | 37 | 1.949755 | 1.951284 | 26 |
| 46 | 56 | 8 | 48 | 1.728515 | 1.728545 | 23 |
| 47 | 93 | 9 | 14 | 2.333483 | 2.335844 | 30 |
| 48 | 75 | 9 | 19 | 2.266743 | 2.267112 | 29 |
| 49 | 99 | 9 | 23 | 1.926582 | 1.927146 | 27 |
| 50 | 73 | 9 | 30 | 2.039406 | 2.040125 | 27 |
| 51 | 96 | 9 | 36 | 1.741094 | 1.741123 | 24 |
| 52 | 61 | 9 | 49 | 1.744145 | 1.744182 | 24 |
| 53 | 65 | 10 | 16 | 2.410916 | 2.412388 | 31 |
| 54 | 71 | 10 | 17 | 1.987855 | 1.988521 | 28 |
| 55 | 97 | 10 | 24 | 1.852882 | 1.853526 | 24 |
| 56 | 64 | 10 | 32 | 2.030473 | 2.031262 | 27 |
| 57 | 102 | 10 | 35 | 1.925348 | 1.926107 | 29 |
| 58 | 74 | 10 | 50 | 1.729261 | 1.729278 | 25 |
| 59 | 141 | 11 | 13 | 2.458104 | 2.459963 | 31 |
| 60 | 167 | 11 | 20 | 2.058705 | 2.059262 | 28 |
| 61 | 183 | 11 | 22 | 1.979855 | 1.980557 | 24 |
| 62 | 165 | 11 | 29 | 1.855099 | 1.855730 | 25 |
| 63 | 157 | 11 | 33 | 1.890735 | 1.891344 | 27 |
| 64 | 184 | 11 | 51 | 1.730766 | 1.730788 | 23 |
| 65 | 155 | 12 | 15 | 2.459547 | 2.461286 | 31 |
| 66 | 166 | 12 | 18 | 2.076061 | 2.076719 | 29 |
| 67 | 159 | 12 | 21 | 1.919341 | 1.921154 | 28 |
| 68 | 169 | 12 | 31 | 1.961774 | 1.962588 | 27 |
| 69 | 182 | 12 | 34 | 1.848560 | 1.849116 | 23 |
| 70 | 175 | 12 | 42 | 1.730992 | 1.731008 | 22 |
| 71 | 108 | 14 | 21 | 3.211031 | 3.257568 | 35 |
| 72 | 123 | 14 | 28 | 3.101063 | 3.106207 | 33 |
| 73 | 70 | 17 | 19 | 3.209107 | 3.224885 | 35 |
| 74 | 168 | 18 | 20 | 3.264263 | 3.271141 | 35 |
| 75 | 107 | 21 | 36 | 3.260813 | 3.266412 | 35 |
| 76 | 149 | 21 | 52 | 1.004835 | 1.004943 | 23 |
| 77 | 101 | 25 | 27 | 3.227685 | 3.234937 | 35 |
| 78 | 144 | 28 | 52 | 1.707574 | 1.712050 | 26 |
| 79 | 179 | 28 | 53 | 1.921632 | 1.922388 | 24 |
| 80 | 180 | 37 | 53 | 0.994333 | 0.994467 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 234473.62 |
| System | 430.49 |
| Elapsed | 236066.27 |
Report data
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