GENERAL INFO
| Title: | /AsMoW As01Mo04W07O39-2H-iso-2177330 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115691 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo4O39W7 |
| 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 | 0.53 |
| System | 0.04 |
| Elapsed | 0.86 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.05 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.03 |
| System | 0.03 |
| Elapsed | 1.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 1.21 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.39 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -365.7937 | eV |
| Kinetic Energy | 409.0314 | eV |
| Coulomb (Steric+OrbInt) Energy | -86.8113 | eV |
| XC Energy | -375.4192 | eV |
| Solvation | -29.4799 | eV |
| Total Bonding Energy | -448.4727 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073100 |
| Orthogonalized Fragments: | 0.00040986413020 |
| SCF: | 0.00027246156777 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.77270166 | -1.09555177 | -0.11666080 | 1.34570103 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.51268124 | 9.40362493 | -15.87852965 | 9.81865716 | 6.55536456 | 4.69402408 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.151794 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.166 | 41.338 | 224.009 | 314.513 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 132.236 | 134.014 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 217.026 | 222.987 | |
| G (kJ.mol-1 // kcal.mol-1) | -43100.2 // -10301.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.102932 | -2.593819 | 2.520321 |
| W | -0.109742 | 2.560449 | 2.527052 |
| W | 2.496873 | -2.564574 | -0.007260 |
| W | 2.562140 | 2.512484 | -0.095065 |
| W | -2.614101 | 2.476946 | 0.128984 |
| W | -2.516109 | -0.244599 | -2.689117 |
| W | 2.529908 | -0.156840 | 2.561937 |
| As | -0.084852 | -0.053677 | -0.064175 |
| Mo | 0.048670 | 2.539774 | -2.489618 |
| Mo | -2.663329 | -2.519643 | -0.101561 |
| Mo | -2.526620 | 0.103202 | 2.626631 |
| Mo | 2.596645 | 0.125315 | -2.617478 |
| O | 0.920992 | -1.018137 | 0.934717 |
| O | -1.071001 | -1.012258 | -1.042424 |
| O | 0.950944 | 0.942135 | -0.985183 |
| O | -0.987702 | 0.969254 | 0.978291 |
| O | -3.026053 | -1.109198 | 1.171972 |
| O | 3.072596 | -1.136115 | -1.117967 |
| O | -2.975592 | 1.157518 | -1.079850 |
| O | 2.995910 | 1.154892 | 1.185306 |
| O | 1.366800 | -1.259256 | -3.081597 |
| O | 1.118950 | 1.154577 | 2.974119 |
| O | -1.148279 | 1.136779 | -2.990766 |
| O | -1.166422 | -1.139286 | 3.052140 |
| O | -1.150451 | 3.046631 | -1.125735 |
| O | -1.220019 | -2.974261 | 1.233097 |
| O | 1.145499 | 3.020953 | 1.126416 |
| O | 1.194947 | -3.060970 | -1.156788 |
| O | 3.367576 | -1.501582 | 1.565378 |
| O | -3.474713 | -1.561244 | -1.547426 |
| O | 3.446698 | 1.499005 | -1.467800 |
| O | -3.440124 | 1.535576 | 1.591830 |
| O | 1.440665 | -1.487857 | 3.444584 |
| O | 1.551286 | 1.473004 | -3.421620 |
| O | -1.511334 | 1.548133 | 3.447875 |
| O | -1.829125 | -1.424196 | -3.786932 |
| O | -1.597979 | -3.662181 | -1.248303 |
| O | -1.506943 | 3.410159 | 1.519656 |
| O | 1.506411 | -3.419217 | 1.546259 |
| O | 1.544670 | 3.367592 | -1.526489 |
| O | -0.216317 | -3.778197 | 3.749647 |
| O | 3.871002 | -0.110428 | -3.761082 |
| O | -0.216943 | 3.718425 | -3.723208 |
| O | 0.235627 | 3.765144 | 3.729198 |
| O | 3.754298 | -3.756237 | -0.218354 |
| O | 3.757099 | 3.728609 | 0.227290 |
| O | -3.805122 | 3.706507 | -0.191921 |
| O | -3.925691 | -3.631631 | 0.279234 |
| O | -3.873465 | 0.370381 | -3.607564 |
| O | -3.729410 | -0.214589 | 3.822424 |
| O | 3.704289 | 0.187471 | 3.793053 |
| H | 1.162429 | -1.968426 | -2.384789 |
| H | -0.631517 | -3.407595 | -1.246840 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 81 |
| 3,+1 | 39 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.102932 | -2.593819 | 2.520321 | 0.4361414E+07 |
| 2 | -0.109742 | 2.560449 | 2.527052 | 0.4361414E+07 |
| 3 | 2.496873 | -2.564574 | -0.007260 | 0.4361415E+07 |
| 4 | 2.562140 | 2.512484 | -0.095065 | 0.4361414E+07 |
| 5 | -2.614101 | 2.476946 | 0.128984 | 0.4361414E+07 |
| 6 | -2.516109 | -0.244599 | -2.689117 | 0.4361414E+07 |
| 7 | 2.529908 | -0.156840 | 2.561937 | 0.4361414E+07 |
| 8 | -0.084852 | -0.053677 | -0.064175 | 0.4276084E+05 |
| 9 | 0.048670 | 2.539774 | -2.489618 | 0.1240648E+06 |
| 10 | -2.663329 | -2.519643 | -0.101561 | 0.1240649E+06 |
| 11 | -2.526620 | 0.103202 | 2.626631 | 0.1240648E+06 |
| 12 | 2.596645 | 0.125315 | -2.617478 | 0.1240649E+06 |
| 13 | 0.920992 | -1.018137 | 0.934717 | 0.3190106E+03 |
| 14 | -1.071001 | -1.012258 | -1.042424 | 0.3190901E+03 |
| 15 | 0.950944 | 0.942135 | -0.985183 | 0.3190294E+03 |
| 16 | -0.987702 | 0.969254 | 0.978291 | 0.3190024E+03 |
| 17 | -3.026053 | -1.109198 | 1.171972 | 0.3190109E+03 |
| 18 | 3.072596 | -1.136115 | -1.117967 | 0.3189196E+03 |
| 19 | -2.975592 | 1.157518 | -1.079850 | 0.3190107E+03 |
| 20 | 2.995910 | 1.154892 | 1.185306 | 0.3188640E+03 |
| 21 | 1.366800 | -1.259256 | -3.081597 | 0.3188241E+03 |
| 22 | 1.118950 | 1.154577 | 2.974119 | 0.3188754E+03 |
| 23 | -1.148279 | 1.136779 | -2.990766 | 0.3189176E+03 |
| 24 | -1.166422 | -1.139286 | 3.052140 | 0.3189786E+03 |
| 25 | -1.150451 | 3.046631 | -1.125735 | 0.3189716E+03 |
| 26 | -1.220019 | -2.974261 | 1.233097 | 0.3189392E+03 |
| 27 | 1.145499 | 3.020953 | 1.126416 | 0.3188682E+03 |
| 28 | 1.194947 | -3.060970 | -1.156788 | 0.3191436E+03 |
| 29 | 3.367576 | -1.501582 | 1.565378 | 0.3190005E+03 |
| 30 | -3.474713 | -1.561244 | -1.547426 | 0.3190080E+03 |
| 31 | 3.446698 | 1.499005 | -1.467800 | 0.3190246E+03 |
| 32 | -3.440124 | 1.535576 | 1.591830 | 0.3190169E+03 |
| 33 | 1.440665 | -1.487857 | 3.444584 | 0.3189478E+03 |
| 34 | 1.551286 | 1.473004 | -3.421620 | 0.3191149E+03 |
| 35 | -1.511334 | 1.548133 | 3.447875 | 0.3190249E+03 |
| 36 | -1.829125 | -1.424196 | -3.786932 | 0.3193078E+03 |
| 37 | -1.597979 | -3.662181 | -1.248303 | 0.3188217E+03 |
| 38 | -1.506943 | 3.410159 | 1.519656 | 0.3189757E+03 |
| 39 | 1.506411 | -3.419217 | 1.546259 | 0.3189597E+03 |
| 40 | 1.544670 | 3.367592 | -1.526489 | 0.3190298E+03 |
| 41 | -0.216317 | -3.778197 | 3.749647 | 0.3193330E+03 |
| 42 | 3.871002 | -0.110428 | -3.761082 | 0.3194594E+03 |
| 43 | -0.216943 | 3.718425 | -3.723208 | 0.3194810E+03 |
| 44 | 0.235627 | 3.765144 | 3.729198 | 0.3193316E+03 |
| 45 | 3.754298 | -3.756237 | -0.218354 | 0.3192905E+03 |
| 46 | 3.757099 | 3.728609 | 0.227290 | 0.3193406E+03 |
| 47 | -3.805122 | 3.706507 | -0.191921 | 0.3193126E+03 |
| 48 | -3.925691 | -3.631631 | 0.279234 | 0.3194862E+03 |
| 49 | -3.873465 | 0.370381 | -3.607564 | 0.3192798E+03 |
| 50 | -3.729410 | -0.214589 | 3.822424 | 0.3194781E+03 |
| 51 | 3.704289 | 0.187471 | 3.793053 | 0.3193296E+03 |
| 52 | 1.162429 | -1.968426 | -2.384789 | 0.4226026E+00 |
| 53 | -0.631517 | -3.407595 | -1.246840 | 0.4385007E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.727961 | 0.527162 | 1.767617 | 0.4282588E-01 | 0.1772111E+00 | 0.7414655E-01 | 0.2038446E+01 | 0.9239805E-02 | 0.4458667E-01 | -0.4487054E-01 | -0.2838788E-03 |
| 57 | -1.757040 | -0.609258 | -1.821108 | 0.5512743E-01 | 0.2228822E+00 | 0.1308870E+00 | 0.2468789E+01 | 0.1564695E-01 | 0.6007409E-01 | -0.6442762E-01 | -0.4353534E-02 |
| 59 | -2.143484 | -0.881650 | -3.280452 | 0.2345252E+00 | 0.9008830E+00 | 0.3059273E+01 | 0.6822247E+01 | 0.1813945E-01 | 0.4062324E+00 | -0.5872441E+00 | -0.1810117E+00 |
| 61 | -3.337974 | -3.114173 | 0.100820 | 0.2345227E+00 | 0.8576297E+00 | 0.2952242E+01 | 0.7166189E+01 | 0.1179943E-02 | 0.3990190E+00 | -0.5836305E+00 | -0.1846115E+00 |
| 63 | -3.007299 | -0.938713 | -2.071247 | 0.1274180E+00 | 0.4885963E+00 | 0.8297654E+00 | 0.4550380E+01 | 0.2970339E-01 | 0.1740702E+00 | -0.2259913E+00 | -0.5192109E-01 |
| 68 | -2.771506 | -0.535639 | 1.855418 | 0.1266329E+00 | 0.5217044E+00 | 0.8529801E+00 | 0.4217930E+01 | 0.4788962E-02 | 0.1786388E+00 | -0.2268514E+00 | -0.4821265E-01 |
| 69 | -2.912419 | 0.077750 | 0.107715 | 0.6090571E-02 | 0.2440969E-01 | 0.8538058E-03 | 0.5734307E+00 | 0.1622315E+01 | 0.4651501E-02 | -0.3200579E-02 | 0.1450921E-02 |
| 70 | -3.169871 | -0.065675 | 3.265643 | 0.2344120E+00 | 0.8444673E+00 | 0.2914189E+01 | 0.7272161E+01 | 0.1030548E-02 | 0.3966238E+00 | -0.5821308E+00 | -0.1855070E+00 |
| 71 | -2.745366 | 0.490113 | -1.837999 | 0.7642822E-01 | 0.3236242E+00 | 0.2910499E+00 | 0.2930860E+01 | 0.7664020E-02 | 0.9345810E-01 | -0.1060101E+00 | -0.1255203E-01 |
| 72 | -3.250178 | 0.087569 | -3.184271 | 0.2357051E+00 | 0.8759521E+00 | 0.3020852E+01 | 0.7075350E+01 | 0.2220557E-01 | 0.4042282E+00 | -0.5894683E+00 | -0.1852401E+00 |
| 75 | -2.987472 | 0.856129 | 2.066507 | 0.1202363E+00 | 0.4732282E+00 | 0.7264015E+00 | 0.4265158E+01 | 0.4785568E-01 | 0.1629711E+00 | -0.2076351E+00 | -0.4466402E-01 |
| 76 | -2.793619 | 1.765254 | -0.520548 | 0.1892531E+00 | 0.7775892E+00 | 0.2050194E+01 | 0.5528424E+01 | 0.1729565E-01 | 0.3087166E+00 | -0.4230360E+00 | -0.1143193E+00 |
| 79 | -3.069854 | -2.001950 | -0.868710 | 0.1441441E+00 | 0.5619270E+00 | 0.1078039E+01 | 0.4859532E+01 | 0.7890559E-01 | 0.2074338E+00 | -0.2743858E+00 | -0.6695201E-01 |
| 80 | -2.833283 | -1.773957 | 0.574985 | 0.1335538E+00 | 0.5552320E+00 | 0.9634632E+00 | 0.4330776E+01 | 0.1952750E-01 | 0.1927297E+00 | -0.2466515E+00 | -0.5392173E-01 |
| 82 | -3.257871 | 3.141447 | -0.043949 | 0.2411552E+00 | 0.8896964E+00 | 0.3148897E+01 | 0.7236562E+01 | 0.9613001E-02 | 0.4165470E+00 | -0.6106700E+00 | -0.1941229E+00 |
| 86 | -1.804033 | -0.557419 | 2.831325 | 0.1488049E+00 | 0.6283275E+00 | 0.1235232E+01 | 0.4582710E+01 | 0.3320154E-01 | 0.2246980E+00 | -0.2923142E+00 | -0.6761616E-01 |
| 89 | -2.074986 | -3.104512 | -0.696072 | 0.1396550E+00 | 0.5124461E+00 | 0.9684986E+00 | 0.5055055E+01 | 0.1295106E+00 | 0.1933428E+00 | -0.2585741E+00 | -0.6523130E-01 |
| 90 | -1.979404 | 0.866962 | 3.038819 | 0.1333015E+00 | 0.5195064E+00 | 0.9045675E+00 | 0.4614032E+01 | 0.5518174E-01 | 0.1864602E+00 | -0.2430438E+00 | -0.5658360E-01 |
| 92 | -2.014839 | 2.954622 | 0.863239 | 0.1218402E+00 | 0.4840442E+00 | 0.7635120E+00 | 0.4262974E+01 | 0.1848669E-01 | 0.1666519E+00 | -0.2122927E+00 | -0.4564081E-01 |
| 94 | -1.763193 | 1.689675 | 0.544607 | 0.4953980E-01 | 0.1996694E+00 | 0.9897717E-01 | 0.2306174E+01 | 0.1816993E-01 | 0.5246458E-01 | -0.5501181E-01 | -0.2547230E-02 |
| 98 | -1.832686 | -1.727893 | -0.556042 | 0.4577694E-01 | 0.1873489E+00 | 0.8610692E-01 | 0.2154633E+01 | 0.2592320E-01 | 0.4804432E-01 | -0.4925141E-01 | -0.1207099E-02 |
| 100 | 0.247606 | -1.199061 | -1.920547 | 0.6690761E-02 | 0.2680507E-01 | 0.1096825E-02 | 0.6107387E+00 | 0.5342343E+00 | 0.5149632E-02 | -0.3597997E-02 | 0.1551635E-02 |
| 101 | -1.834445 | 2.764404 | -0.533167 | 0.1173091E+00 | 0.4851647E+00 | 0.7371586E+00 | 0.3992792E+01 | 0.1173411E-01 | 0.1615758E+00 | -0.2018605E+00 | -0.4028468E-01 |
| 104 | -1.787613 | 0.487781 | -2.832292 | 0.1298937E+00 | 0.5378131E+00 | 0.9287721E+00 | 0.4268695E+01 | 0.1540403E-01 | 0.1852922E+00 | -0.2361311E+00 | -0.5083891E-01 |
| 107 | -1.900523 | -2.741071 | 0.597573 | 0.1089960E+00 | 0.4491331E+00 | 0.6161880E+00 | 0.3815829E+01 | 0.1880388E-01 | 0.1462645E+00 | -0.1802457E+00 | -0.3398121E-01 |
| 114 | 0.812232 | -1.994052 | 2.993336 | 0.1345459E+00 | 0.5312486E+00 | 0.9466777E+00 | 0.4582468E+01 | 0.3096104E-01 | 0.1899760E+00 | -0.2471399E+00 | -0.5716385E-01 |
| 115 | -0.236156 | -1.297562 | -3.379304 | 0.4428825E-02 | 0.1690512E-01 | 0.5133523E-03 | 0.4868658E+00 | 0.1875370E+00 | 0.3160458E-02 | -0.2094637E-02 | 0.1065821E-02 |
| 116 | -0.566602 | -1.817897 | 2.787850 | 0.1198958E+00 | 0.4963781E+00 | 0.7731965E+00 | 0.4047070E+01 | 0.1678236E-01 | 0.1664329E+00 | -0.2087713E+00 | -0.4233837E-01 |
| 117 | 0.488686 | 1.706233 | -1.705301 | 0.4761054E-01 | 0.1953321E+00 | 0.9445129E-01 | 0.2206369E+01 | 0.1502957E-01 | 0.5051262E-01 | -0.5219222E-01 | -0.1679602E-02 |
| 118 | -0.854277 | 2.995590 | 1.979018 | 0.1517533E+00 | 0.5959688E+00 | 0.1225392E+01 | 0.4992135E+01 | 0.4330618E-01 | 0.2232930E+00 | -0.2975938E+00 | -0.7430081E-01 |
| 119 | -0.519769 | 0.438218 | 0.437070 | 0.1782465E+00 | 0.4711406E+00 | 0.1197410E+01 | 0.8257169E+01 | 0.5637336E-02 | 0.2406187E+00 | -0.3634523E+00 | -0.1228336E+00 |
| 120 | -0.539147 | 1.727849 | 1.715607 | 0.4757802E-01 | 0.1921551E+00 | 0.9016306E-01 | 0.2240294E+01 | 0.2393204E-01 | 0.4996269E-01 | -0.5188660E-01 | -0.1923907E-02 |
| 121 | -0.584091 | 1.793390 | -2.737721 | 0.1406103E+00 | 0.6036512E+00 | 0.1109138E+01 | 0.4340326E+01 | 0.2515773E-01 | 0.2097770E+00 | -0.2686412E+00 | -0.5886418E-01 |
| 122 | -0.606586 | -2.777897 | 1.829976 | 0.1608101E+00 | 0.6770804E+00 | 0.1480483E+01 | 0.4839814E+01 | 0.2882939E-01 | 0.2493860E+00 | -0.3295019E+00 | -0.8011593E-01 |
| 123 | -0.853825 | 2.011231 | 2.998974 | 0.1374876E+00 | 0.5403403E+00 | 0.9913848E+00 | 0.4670734E+01 | 0.3576599E-01 | 0.1952145E+00 | -0.2553438E+00 | -0.6012938E-01 |
| 124 | -0.589632 | 2.788101 | -1.764455 | 0.1513781E+00 | 0.6288445E+00 | 0.1261417E+01 | 0.4711670E+01 | 0.2699248E-01 | 0.2282619E+00 | -0.2993127E+00 | -0.7105079E-01 |
| 125 | 0.103920 | -1.997554 | -1.064899 | 0.8530174E-02 | 0.3291689E-01 | 0.1796157E-02 | 0.7455170E+00 | 0.4820180E+00 | 0.6508653E-02 | -0.4788083E-02 | 0.1720570E-02 |
| 129 | -0.000559 | 2.952320 | -0.004121 | 0.5847242E-02 | 0.2342160E-01 | 0.7948862E-03 | 0.5583611E+00 | 0.1764471E+01 | 0.4448504E-02 | -0.3041609E-02 | 0.1406895E-02 |
| 130 | 0.076252 | 3.211912 | 3.177222 | 0.2444253E+00 | 0.8960404E+00 | 0.3228556E+01 | 0.7348451E+01 | 0.3807554E-02 | 0.4236946E+00 | -0.6233791E+00 | -0.1996845E+00 |
| 132 | 1.674696 | -1.755597 | 0.456629 | 0.4660003E-01 | 0.1851147E+00 | 0.8478085E-01 | 0.2246376E+01 | 0.1031191E-01 | 0.4817900E-01 | -0.5007933E-01 | -0.1900328E-02 |
| 134 | -0.033914 | 0.013015 | 2.930544 | 0.5642428E-02 | 0.2275153E-01 | 0.7203926E-03 | 0.5416423E+00 | 0.3110794E+01 | 0.4305388E-02 | -0.2922894E-02 | 0.1382495E-02 |
| 135 | 0.413300 | 0.426143 | -0.507602 | 0.1826443E+00 | 0.4891878E+00 | 0.1280327E+01 | 0.8282235E+01 | 0.3280782E-02 | 0.2503467E+00 | -0.3783964E+00 | -0.1280497E+00 |
| 136 | -0.004419 | -3.287436 | -1.208280 | 0.2929611E-01 | 0.9259183E-01 | 0.3554744E-01 | 0.2072004E+01 | 0.6589817E-02 | 0.2342575E-01 | -0.2370354E-01 | -0.2777896E-03 |
| 137 | -0.069012 | -3.234168 | 3.185103 | 0.2443269E+00 | 0.8979940E+00 | 0.3232114E+01 | 0.7327548E+01 | 0.3299752E-02 | 0.4238362E+00 | -0.6231740E+00 | -0.1993377E+00 |
| 139 | 0.852458 | -3.016697 | 1.989662 | 0.1605413E+00 | 0.6287747E+00 | 0.1380008E+01 | 0.5197120E+01 | 0.6220334E-01 | 0.2409549E+00 | -0.3247161E+00 | -0.8376119E-01 |
| 140 | 0.545146 | 1.807393 | 2.748971 | 0.1474131E+00 | 0.6206438E+00 | 0.1228428E+01 | 0.4567350E+01 | 0.1123028E-01 | 0.2215530E+00 | -0.2879451E+00 | -0.6639207E-01 |
| 141 | 2.031832 | 0.839605 | -3.023998 | 0.1555875E+00 | 0.6060733E+00 | 0.1272670E+01 | 0.5117359E+01 | 0.7208009E-01 | 0.2302411E+00 | -0.3089640E+00 | -0.7872283E-01 |
| 142 | 0.835689 | 1.967960 | -2.958203 | 0.1003602E+00 | 0.3867630E+00 | 0.4793290E+00 | 0.3861630E+01 | 0.3111373E-01 | 0.1266911E+00 | -0.1566915E+00 | -0.3000040E-01 |
| 143 | 0.558372 | 2.789434 | 1.778198 | 0.1412070E+00 | 0.5912572E+00 | 0.1117366E+01 | 0.4462692E+01 | 0.1008127E-01 | 0.2084845E+00 | -0.2691547E+00 | -0.6067018E-01 |
| 144 | 0.397280 | -0.518799 | 0.416771 | 0.1793827E+00 | 0.4745069E+00 | 0.1219534E+01 | 0.8285873E+01 | 0.2457351E-02 | 0.2429055E+00 | -0.3671842E+00 | -0.1242788E+00 |
| 145 | 0.500418 | -1.769014 | 1.691706 | 0.4872200E-01 | 0.1966228E+00 | 0.9529834E-01 | 0.2277829E+01 | 0.1715865E-01 | 0.5143186E-01 | -0.5370800E-01 | -0.2276147E-02 |
| 148 | 1.193246 | -2.314401 | -1.975198 | 0.5219910E-01 | 0.1300293E+00 | 0.1125817E+00 | 0.3863760E+01 | 0.1182321E-01 | 0.4260498E-01 | -0.5270263E-01 | -0.1009765E-01 |
| 149 | 2.938514 | -1.994300 | 0.821960 | 0.9965102E-01 | 0.3959223E+00 | 0.4886502E+00 | 0.3727974E+01 | 0.1305604E-02 | 0.1274865E+00 | -0.1559925E+00 | -0.2850597E-01 |
| 152 | 0.839032 | 2.954505 | -1.969846 | 0.1285209E+00 | 0.5044142E+00 | 0.8415414E+00 | 0.4471457E+01 | 0.5484442E-01 | 0.1780468E+00 | -0.2299900E+00 | -0.5194325E-01 |
| 154 | 1.690154 | -0.578093 | 1.712820 | 0.4176919E-01 | 0.1662600E+00 | 0.6454742E-01 | 0.2084102E+01 | 0.3076792E-01 | 0.4214761E-01 | -0.4273022E-01 | -0.5826150E-03 |
| 155 | 1.776551 | 0.538578 | 2.765077 | 0.1297494E+00 | 0.5468027E+00 | 0.9318989E+00 | 0.4190747E+01 | 0.1224696E-01 | 0.1866134E+00 | -0.2365262E+00 | -0.4991276E-01 |
| 156 | 2.761032 | 0.540491 | 1.827268 | 0.1335242E+00 | 0.5599722E+00 | 0.9918453E+00 | 0.4292530E+01 | 0.1239707E-01 | 0.1934827E+00 | -0.2469725E+00 | -0.5348971E-01 |
| 157 | 1.741324 | 0.525395 | -1.770719 | 0.3846937E-01 | 0.1595032E+00 | 0.5752262E-01 | 0.1893952E+01 | 0.3024366E-01 | 0.3917100E-01 | -0.3846621E-01 | 0.7047922E-03 |
| 159 | 1.718209 | 1.692401 | -0.529209 | 0.4429584E-01 | 0.1760593E+00 | 0.7456033E-01 | 0.2170497E+01 | 0.1324360E-01 | 0.4526555E-01 | -0.4651628E-01 | -0.1250732E-02 |
| 160 | 1.792197 | -2.826088 | -0.621577 | 0.2035554E+00 | 0.7875897E+00 | 0.2273128E+01 | 0.6162888E+01 | 0.6394307E-02 | 0.3335078E+00 | -0.4701181E+00 | -0.1366103E+00 |
| 161 | 1.965184 | -2.996409 | 0.815988 | 0.1147069E+00 | 0.4472071E+00 | 0.6620220E+00 | 0.4172732E+01 | 0.1629782E-01 | 0.1522877E+00 | -0.1927735E+00 | -0.4048588E-01 |
| 162 | 1.804852 | 2.766474 | 0.556204 | 0.1404310E+00 | 0.5921560E+00 | 0.1109027E+01 | 0.4415183E+01 | 0.9113346E-02 | 0.2076292E+00 | -0.2672194E+00 | -0.5959021E-01 |
| 163 | 2.008816 | 2.950001 | -0.853594 | 0.1397743E+00 | 0.5476870E+00 | 0.1025307E+01 | 0.4736523E+01 | 0.3459641E-01 | 0.1993700E+00 | -0.2618183E+00 | -0.6244826E-01 |
| 164 | 2.776704 | 1.785378 | 0.587760 | 0.1484287E+00 | 0.6275486E+00 | 0.1253956E+01 | 0.4569080E+01 | 0.1243530E-01 | 0.2240631E+00 | -0.2912390E+00 | -0.6717594E-01 |
| 167 | 2.962164 | -0.875691 | 2.017615 | 0.1716730E+00 | 0.6731851E+00 | 0.1599337E+01 | 0.5428111E+01 | 0.5439178E-01 | 0.2644527E+00 | -0.3606090E+00 | -0.9615638E-01 |
| 168 | 2.826689 | -0.539220 | -1.825654 | 0.1099825E+00 | 0.4443757E+00 | 0.6136749E+00 | 0.3915033E+01 | 0.1517254E-01 | 0.1465520E+00 | -0.1820101E+00 | -0.3545809E-01 |
| 169 | 2.956959 | -0.009461 | 0.048723 | 0.5547293E-02 | 0.2220355E-01 | 0.6931652E-03 | 0.5395015E+00 | 0.2760936E+01 | 0.4199710E-02 | -0.2848533E-02 | 0.1351177E-02 |
| 170 | 3.015481 | 1.961069 | -0.826698 | 0.1507021E+00 | 0.5955286E+00 | 0.1217723E+01 | 0.4938284E+01 | 0.4327743E-01 | 0.2217918E+00 | -0.2947015E+00 | -0.7290969E-01 |
| 171 | 3.208557 | 3.170383 | 0.078587 | 0.2453873E+00 | 0.8952743E+00 | 0.3245786E+01 | 0.7403046E+01 | 0.1434894E-02 | 0.4253689E+00 | -0.6269193E+00 | -0.2015503E+00 |
| 172 | 3.278065 | -0.000368 | -3.228705 | 0.2328151E+00 | 0.8322698E+00 | 0.2852139E+01 | 0.7295153E+01 | 0.1455953E-02 | 0.3916923E+00 | -0.5753171E+00 | -0.1836248E+00 |
| 173 | 3.165228 | 0.028766 | 3.227977 | 0.2449618E+00 | 0.8894214E+00 | 0.3220118E+01 | 0.7430241E+01 | 0.4430281E-02 | 0.4235959E+00 | -0.6248364E+00 | -0.2012405E+00 |
| 174 | 1.938348 | -0.864217 | 3.014184 | 0.1463098E+00 | 0.5746232E+00 | 0.1134727E+01 | 0.4871757E+01 | 0.3717893E-01 | 0.2124132E+00 | -0.2811706E+00 | -0.6875742E-01 |
| 175 | -3.036722 | 1.967169 | 0.909073 | 0.1498168E+00 | 0.5799775E+00 | 0.1183416E+01 | 0.5021147E+01 | 0.4171992E-01 | 0.2180026E+00 | -0.2910108E+00 | -0.7300823E-01 |
| 176 | -0.847427 | -3.462218 | -1.245628 | 0.3170159E+00 | -0.1644686E+01 | 0.5639354E+01 | -0.6175402E+01 | 0.2953166E-02 | 0.1490773E+00 | -0.7093261E+00 | -0.5602488E+00 |
| 177 | -0.565805 | -0.513128 | -0.536355 | 0.1905142E+00 | 0.5164111E+00 | 0.1401595E+01 | 0.8417115E+01 | 0.2408330E-01 | 0.2671807E+00 | -0.4052586E+00 | -0.1380779E+00 |
| 178 | -0.091383 | 3.169518 | -3.149505 | 0.2336850E+00 | 0.8496453E+00 | 0.2915008E+01 | 0.7190521E+01 | 0.4888825E-03 | 0.3961656E+00 | -0.5799198E+00 | -0.1837542E+00 |
| 179 | 1.209083 | -1.808178 | -2.539319 | 0.2996117E+00 | -0.1464574E+01 | 0.4924649E+01 | -0.6311990E+01 | 0.4648102E-02 | 0.1410867E+00 | -0.6483171E+00 | -0.5072303E+00 |
| 180 | 1.949272 | -0.616583 | -2.830415 | 0.1482876E+00 | 0.5594151E+00 | 0.1128411E+01 | 0.5117450E+01 | 0.1159853E+00 | 0.2125183E+00 | -0.2851828E+00 | -0.7266453E-01 |
| 181 | 2.788341 | -1.798990 | -0.602027 | 0.1564442E+00 | 0.6404707E+00 | 0.1360904E+01 | 0.4887046E+01 | 0.1788532E-01 | 0.2371622E+00 | -0.3142067E+00 | -0.7704453E-01 |
| 182 | 3.026280 | 0.845033 | -1.997720 | 0.1215944E+00 | 0.4840666E+00 | 0.7570207E+00 | 0.4248451E+01 | 0.2922558E-01 | 0.1663666E+00 | -0.2117166E+00 | -0.4535000E-01 |
| 183 | 3.176335 | -3.209293 | -0.120750 | 0.2390381E+00 | 0.8773957E+00 | 0.3080013E+01 | 0.7230964E+01 | 0.8797369E-02 | 0.4105833E+00 | -0.6018177E+00 | -0.1912344E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.703308 | -0.533236 | 0.535053 | 0.9204275E-02 | 0.3488201E-01 | 0.1061858E-02 | 0.7985968E+00 | -0.1561472E+01 | 0.6974363E-02 | -0.5228223E-02 | 0.1746140E-02 |
| 56 | 1.339240 | -2.201108 | 1.055403 | 0.2874290E-01 | 0.1135880E+00 | 0.1748164E-01 | 0.1636182E+01 | -0.3690610E+01 | 0.2667511E-01 | -0.2495322E-01 | 0.1721888E-02 |
| 58 | -0.565299 | 1.664370 | -0.538439 | 0.8685690E-02 | 0.3337266E-01 | 0.8814254E-03 | 0.7578143E+00 | -0.1434792E+01 | 0.6615872E-02 | -0.4888579E-02 | 0.1727294E-02 |
| 60 | -1.326979 | 1.137688 | 2.190328 | 0.2695396E-01 | 0.1075070E+00 | 0.1611080E-01 | 0.1553152E+01 | -0.4677175E+01 | 0.2487511E-01 | -0.2287347E-01 | 0.2001636E-02 |
| 65 | -0.561009 | -0.550053 | 1.673704 | 0.8316638E-02 | 0.3264942E-01 | 0.8307921E-03 | 0.7205278E+00 | -0.1418419E+01 | 0.6421770E-02 | -0.4681186E-02 | 0.1740584E-02 |
| 66 | -2.896150 | -0.284412 | -0.281861 | 0.5610010E-02 | 0.2340915E-01 | 0.4556566E-03 | 0.5213949E+00 | -0.1399943E+01 | 0.4410085E-02 | -0.2967881E-02 | 0.1442204E-02 |
| 67 | -2.899598 | 0.213608 | 0.255874 | 0.6054245E-02 | 0.2523528E-01 | 0.7006569E-03 | 0.5491677E+00 | -0.2592856E+01 | 0.4783314E-02 | -0.3257807E-02 | 0.1525507E-02 |
| 73 | 0.506827 | 0.470392 | 1.646153 | 0.8386356E-02 | 0.3327442E-01 | 0.8524872E-03 | 0.7168992E+00 | -0.1407763E+01 | 0.6539671E-02 | -0.4760736E-02 | 0.1778935E-02 |
| 74 | 1.197350 | 2.137792 | -1.251669 | 0.2827580E-01 | 0.1164901E+00 | 0.2012140E-01 | 0.1552443E+01 | -0.1196076E+02 | 0.2695019E-01 | -0.2477786E-01 | 0.2172333E-02 |
| 77 | -2.185761 | 1.084715 | 1.411932 | 0.2696197E-01 | 0.1058905E+00 | 0.1479670E-01 | 0.1577643E+01 | -0.3297779E+01 | 0.2460915E-01 | -0.2274566E-01 | 0.1863483E-02 |
| 78 | -1.794588 | -1.707279 | 1.795510 | 0.1228613E-01 | 0.6150329E-01 | 0.2524082E-02 | 0.7329482E+00 | -0.1253539E+01 | 0.1212883E-01 | -0.8881835E-02 | 0.3246994E-02 |
| 84 | 0.506025 | -0.751841 | -1.755363 | 0.6016879E-02 | 0.2349699E-01 | 0.5169622E-03 | 0.5837404E+00 | -0.1682507E+01 | 0.4487671E-02 | -0.3101094E-02 | 0.1386576E-02 |
| 85 | 0.012381 | -2.946402 | 0.066195 | 0.4648519E-02 | 0.1843038E-01 | 0.3773634E-03 | 0.4841017E+00 | -0.2601694E+01 | 0.3443487E-02 | -0.2279380E-02 | 0.1164107E-02 |
| 87 | -1.673764 | 0.513024 | -0.536944 | 0.1022582E-01 | 0.3889197E-01 | 0.1350691E-02 | 0.8535910E+00 | -0.1596802E+01 | 0.7865238E-02 | -0.6007483E-02 | 0.1857754E-02 |
| 88 | -0.339800 | -1.132416 | -2.752405 | 0.3565973E-02 | 0.1412345E-01 | 0.1530647E-03 | 0.4061025E+00 | -0.1375640E+01 | 0.2592890E-02 | -0.1654918E-02 | 0.9379721E-03 |
| 91 | -1.731583 | 1.740798 | -1.720676 | 0.1164872E-01 | 0.5689722E-01 | 0.2192295E-02 | 0.7249681E+00 | -0.1277674E+01 | 0.1120156E-01 | -0.8178824E-02 | 0.3022740E-02 |
| 93 | 2.167264 | 1.048962 | -1.380998 | 0.2551286E-01 | 0.1005923E+00 | 0.1326307E-01 | 0.1514654E+01 | -0.3267678E+01 | 0.2311382E-01 | -0.2107957E-01 | 0.2034251E-02 |
| 96 | 1.649593 | 0.488200 | 0.532348 | 0.7825768E-02 | 0.3079937E-01 | 0.7242166E-03 | 0.6901597E+00 | -0.1398340E+01 | 0.6018915E-02 | -0.4337988E-02 | 0.1680927E-02 |
| 97 | 0.324146 | -1.569685 | -1.675101 | 0.6329261E-02 | 0.2534124E-01 | 0.6795607E-03 | 0.5888983E+00 | -0.2071203E+01 | 0.4845349E-02 | -0.3355388E-02 | 0.1489961E-02 |
| 99 | -2.249651 | -1.368567 | -1.157211 | 0.2977422E-01 | 0.1240986E+00 | 0.2191097E-01 | 0.1588230E+01 | -0.5703540E+01 | 0.2889548E-01 | -0.2676631E-01 | 0.2129168E-02 |
| 102 | 0.207975 | 2.937095 | -0.212279 | 0.5753475E-02 | 0.2413751E-01 | 0.6181576E-03 | 0.5273970E+00 | -0.2184038E+01 | 0.4553338E-02 | -0.3072297E-02 | 0.1481041E-02 |
| 103 | 1.729957 | 1.758934 | 1.736175 | 0.1244125E-01 | 0.6255685E-01 | 0.2605585E-02 | 0.7358310E+00 | -0.1249575E+01 | 0.1234411E-01 | -0.9049010E-02 | 0.3295101E-02 |
| 105 | -0.579852 | 0.519708 | -1.663207 | 0.9532739E-02 | 0.3679141E-01 | 0.1163819E-02 | 0.8027178E+00 | -0.1539944E+01 | 0.7362448E-02 | -0.5527044E-02 | 0.1835404E-02 |
| 106 | -0.197817 | 0.178356 | 2.921011 | 0.5605769E-02 | 0.2337107E-01 | 0.6155081E-03 | 0.5215867E+00 | -0.2824544E+01 | 0.4403097E-02 | -0.2963426E-02 | 0.1439671E-02 |
| 108 | -0.236279 | -2.335273 | -1.109683 | 0.7776386E-02 | 0.3082536E-01 | 0.9361662E-03 | 0.6823407E+00 | -0.1772503E+01 | 0.6013952E-02 | -0.4321564E-02 | 0.1692389E-02 |
| 110 | -0.656918 | -1.663196 | 0.509713 | 0.8772650E-02 | 0.3328251E-01 | 0.9395144E-03 | 0.7725888E+00 | -0.1520771E+01 | 0.6618489E-02 | -0.4916351E-02 | 0.1702139E-02 |
| 111 | -1.297001 | 2.164302 | 1.171715 | 0.2908845E-01 | 0.1180563E+00 | 0.2001832E-01 | 0.1605924E+01 | -0.6193912E+01 | 0.2757561E-01 | -0.2563715E-01 | 0.1938467E-02 |
| 112 | 1.669319 | -0.538262 | -0.554359 | 0.8235272E-02 | 0.3217626E-01 | 0.8040493E-03 | 0.7192407E+00 | -0.1415152E+01 | 0.6326979E-02 | -0.4609894E-02 | 0.1717085E-02 |
| 113 | -0.204449 | 2.954714 | 0.198003 | 0.5758690E-02 | 0.2391997E-01 | 0.6080059E-03 | 0.5329978E+00 | -0.2187850E+01 | 0.4517881E-02 | -0.3055771E-02 | 0.1462110E-02 |
| 126 | 0.402666 | -1.742585 | -0.691380 | 0.7648964E-02 | 0.2934982E-01 | 0.8272403E-03 | 0.6971807E+00 | -0.1739949E+01 | 0.5744226E-02 | -0.4150996E-02 | 0.1593230E-02 |
| 128 | 0.127580 | -0.150132 | 2.941234 | 0.5606190E-02 | 0.2308066E-01 | 0.6071669E-03 | 0.5282157E+00 | -0.2862423E+01 | 0.4354759E-02 | -0.2939352E-02 | 0.1415406E-02 |
| 131 | 0.496965 | 1.670676 | 0.499592 | 0.8257623E-02 | 0.3258456E-01 | 0.8093754E-03 | 0.7134438E+00 | -0.1397690E+01 | 0.6399395E-02 | -0.4652650E-02 | 0.1746744E-02 |
| 138 | 1.228474 | -1.184105 | 2.157421 | 0.2699089E-01 | 0.1068497E+00 | 0.1609496E-01 | 0.1566277E+01 | -0.5099811E+01 | 0.2478147E-01 | -0.2285050E-01 | 0.1930967E-02 |
| 146 | 1.122623 | 1.300549 | -2.187456 | 0.2682662E-01 | 0.1088596E+00 | 0.1713513E-01 | 0.1521795E+01 | -0.6818782E+01 | 0.2504585E-01 | -0.2287680E-01 | 0.2169048E-02 |
| 147 | 1.906883 | -1.776257 | -1.727826 | 0.1510538E-01 | 0.7123997E-01 | 0.4058409E-02 | 0.8928435E+00 | -0.1450419E+01 | 0.1452358E-01 | -0.1123718E-01 | 0.3286408E-02 |
| 150 | 2.005463 | 1.945180 | -1.997645 | 0.1193550E-01 | 0.5608476E-01 | 0.1666207E-02 | 0.7658949E+00 | -0.1053113E+01 | 0.1113725E-01 | -0.8253316E-02 | 0.2883937E-02 |
| 151 | 2.963633 | 0.180171 | -0.147050 | 0.5487110E-02 | 0.2276168E-01 | 0.5700135E-03 | 0.5167910E+00 | -0.2459226E+01 | 0.4283740E-02 | -0.2877060E-02 | 0.1406680E-02 |
| 153 | 2.130659 | -1.378647 | 1.081111 | 0.2715995E-01 | 0.1067991E+00 | 0.1558414E-01 | 0.1583411E+01 | -0.3913541E+01 | 0.2484597E-01 | -0.2299217E-01 | 0.1853804E-02 |
| 166 | 2.951257 | -0.159072 | 0.199054 | 0.5516636E-02 | 0.2264883E-01 | 0.5875362E-03 | 0.5240322E+00 | -0.2940248E+01 | 0.4269335E-02 | -0.2876462E-02 | 0.1392873E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | 1.081141 | 1.070278 | 1.065080 | 0.4761578E-02 | 0.1882681E-01 | 0.1290140E-03 | 0.4932735E+00 | -0.1684593E+00 | 0.3524751E-02 | -0.2342799E-02 | 0.1181953E-02 |
| 64 | -1.146486 | -1.097644 | 1.153661 | 0.5240921E-02 | 0.2032807E-01 | 0.1510721E-03 | 0.5360390E+00 | -0.1976509E+00 | 0.3842038E-02 | -0.2602059E-02 | 0.1239979E-02 |
| 81 | -2.329394 | -0.028750 | 0.012389 | 0.5189011E-02 | 0.2117492E-01 | 0.2196711E-03 | 0.5061343E+00 | -0.4930866E+00 | 0.3975710E-02 | -0.2657689E-02 | 0.1318020E-02 |
| 83 | -1.122562 | 1.145616 | -1.125273 | 0.5553238E-02 | 0.2138458E-01 | 0.1653080E-03 | 0.5611636E+00 | -0.3018591E+00 | 0.4064108E-02 | -0.2782069E-02 | 0.1282038E-02 |
| 95 | -0.008511 | 2.285405 | -0.002423 | 0.4737018E-02 | 0.1940610E-01 | 0.1647990E-03 | 0.4744421E+00 | -0.3095836E+00 | 0.3617978E-02 | -0.2384431E-02 | 0.1233547E-02 |
| 109 | -0.120166 | -2.405560 | -0.100520 | 0.4069318E-02 | 0.1631431E-01 | 0.1221092E-03 | 0.4381072E+00 | -0.2943060E+00 | 0.3016861E-02 | -0.1955144E-02 | 0.1061717E-02 |
| 127 | 1.018166 | -1.118699 | -1.229051 | 0.4618936E-02 | 0.1794018E-01 | 0.1461131E-03 | 0.4920654E+00 | -0.4706861E+00 | 0.3357853E-02 | -0.2230661E-02 | 0.1127193E-02 |
| 133 | -0.005406 | -0.037831 | 2.285358 | 0.4656104E-02 | 0.1914080E-01 | 0.1618921E-03 | 0.4674022E+00 | -0.2809197E+00 | 0.3562903E-02 | -0.2340605E-02 | 0.1222298E-02 |
| 158 | 2.280425 | -0.004120 | 0.018569 | 0.4476100E-02 | 0.1825528E-01 | 0.1446037E-03 | 0.4589067E+00 | -0.2947644E+00 | 0.3391607E-02 | -0.2219396E-02 | 0.1172212E-02 |
| 165 | 1.965500 | 1.906303 | -1.959683 | 0.1193152E-01 | 0.5579772E-01 | 0.1485213E-02 | 0.7694071E+00 | -0.9374628E+00 | 0.1108842E-01 | -0.8227406E-02 | 0.2861011E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 145 | 1 | 13 | 2.380365 | 2.382039 | 27 |
| 2 | 116 | 1 | 24 | 2.002437 | 2.002811 | 28 |
| 3 | 122 | 1 | 26 | 1.884644 | 1.885176 | 27 |
| 4 | 114 | 1 | 33 | 1.966454 | 1.967094 | 29 |
| 5 | 139 | 1 | 39 | 1.897323 | 1.897896 | 27 |
| 6 | 137 | 1 | 41 | 1.736639 | 1.736643 | 21 |
| 7 | 144 | 2 | 13 | 1.714552 | 1.714570 | 23 |
| 8 | 177 | 2 | 14 | 1.687702 | 1.687754 | 22 |
| 9 | 135 | 2 | 15 | 1.706685 | 1.706698 | 22 |
| 10 | 119 | 2 | 16 | 1.717050 | 1.717058 | 22 |
| 11 | 117 | 3 | 15 | 2.372734 | 2.374368 | 30 |
| 12 | 121 | 3 | 23 | 1.911082 | 1.911604 | 27 |
| 13 | 124 | 3 | 25 | 1.885464 | 1.886046 | 27 |
| 14 | 142 | 3 | 34 | 2.065062 | 2.065794 | 27 |
| 15 | 152 | 3 | 40 | 1.962375 | 1.963208 | 26 |
| 16 | 178 | 3 | 43 | 1.726706 | 1.726727 | 24 |
| 17 | 120 | 4 | 16 | 2.387756 | 2.389689 | 31 |
| 18 | 140 | 4 | 22 | 1.919903 | 1.920343 | 29 |
| 19 | 143 | 4 | 27 | 1.936356 | 1.936758 | 25 |
| 20 | 123 | 4 | 35 | 1.958867 | 1.959449 | 27 |
| 21 | 118 | 4 | 38 | 1.920683 | 1.921289 | 27 |
| 22 | 130 | 4 | 44 | 1.736584 | 1.736593 | 25 |
| 23 | 132 | 5 | 13 | 2.400456 | 2.402040 | 30 |
| 24 | 181 | 5 | 18 | 1.898848 | 1.899311 | 27 |
| 25 | 160 | 5 | 28 | 1.806332 | 1.806451 | 24 |
| 26 | 149 | 5 | 29 | 2.088365 | 2.088915 | 27 |
| 27 | 161 | 5 | 39 | 2.030973 | 2.031536 | 25 |
| 28 | 183 | 5 | 45 | 1.745205 | 1.745225 | 24 |
| 29 | 159 | 6 | 15 | 2.419557 | 2.421372 | 27 |
| 30 | 164 | 6 | 20 | 1.915870 | 1.916306 | 27 |
| 31 | 162 | 6 | 27 | 1.938410 | 1.938846 | 27 |
| 32 | 170 | 6 | 31 | 1.921973 | 1.922616 | 27 |
| 33 | 163 | 6 | 40 | 1.953313 | 1.953926 | 25 |
| 34 | 171 | 6 | 46 | 1.735165 | 1.735172 | 24 |
| 35 | 94 | 7 | 16 | 2.374790 | 2.376284 | 30 |
| 36 | 76 | 7 | 19 | 1.825608 | 1.825923 | 23 |
| 37 | 101 | 7 | 25 | 2.010256 | 2.010617 | 28 |
| 38 | 175 | 7 | 32 | 1.925723 | 1.926244 | 26 |
| 39 | 92 | 7 | 38 | 2.007649 | 2.008263 | 29 |
| 40 | 82 | 7 | 47 | 1.741646 | 1.741661 | 24 |
| 41 | 98 | 8 | 14 | 2.385989 | 2.388259 | 30 |
| 42 | 80 | 8 | 17 | 1.934634 | 1.935405 | 26 |
| 43 | 107 | 8 | 26 | 2.017704 | 2.018379 | 26 |
| 44 | 79 | 8 | 30 | 1.915046 | 1.915878 | 26 |
| 45 | 89 | 8 | 37 | 1.937881 | 1.939363 | 28 |
| 46 | 61 | 8 | 48 | 1.724842 | 1.724869 | 23 |
| 47 | 57 | 9 | 14 | 2.321473 | 2.323812 | 30 |
| 48 | 71 | 9 | 19 | 2.183300 | 2.183628 | 28 |
| 49 | 104 | 9 | 23 | 1.967271 | 1.967722 | 27 |
| 50 | 63 | 9 | 30 | 1.988953 | 1.989580 | 26 |
| 51 | 59 | 9 | 36 | 1.751741 | 1.751756 | 24 |
| 52 | 72 | 9 | 49 | 1.750474 | 1.750495 | 24 |
| 53 | 54 | 10 | 16 | 2.415645 | 2.417084 | 32 |
| 54 | 68 | 10 | 17 | 1.958412 | 1.959021 | 27 |
| 55 | 86 | 10 | 24 | 1.890761 | 1.891379 | 27 |
| 56 | 75 | 10 | 32 | 1.989221 | 1.990130 | 26 |
| 57 | 90 | 10 | 35 | 1.947581 | 1.948359 | 28 |
| 58 | 70 | 10 | 50 | 1.725576 | 1.725592 | 25 |
| 59 | 154 | 11 | 13 | 2.445054 | 2.446739 | 27 |
| 60 | 156 | 11 | 20 | 1.957783 | 1.958192 | 24 |
| 61 | 155 | 11 | 22 | 1.969901 | 1.970300 | 24 |
| 62 | 167 | 11 | 29 | 1.871670 | 1.872163 | 26 |
| 63 | 174 | 11 | 33 | 1.933164 | 1.933776 | 26 |
| 64 | 173 | 11 | 51 | 1.735906 | 1.735913 | 23 |
| 65 | 157 | 12 | 15 | 2.457624 | 2.459114 | 27 |
| 66 | 168 | 12 | 18 | 2.016498 | 2.017155 | 27 |
| 67 | 180 | 12 | 21 | 1.909178 | 1.910747 | 27 |
| 68 | 182 | 12 | 31 | 1.982769 | 1.983628 | 27 |
| 69 | 141 | 12 | 34 | 1.885652 | 1.886324 | 28 |
| 70 | 172 | 12 | 42 | 1.728407 | 1.728423 | 23 |
| 71 | 100 | 14 | 21 | 3.187805 | 3.231535 | 35 |
| 72 | 125 | 14 | 28 | 3.056929 | 3.061680 | 35 |
| 73 | 69 | 17 | 19 | 3.195505 | 3.207586 | 35 |
| 74 | 169 | 18 | 20 | 3.249563 | 3.254772 | 35 |
| 75 | 115 | 21 | 36 | 3.276986 | 3.281972 | 35 |
| 76 | 179 | 21 | 52 | 1.015004 | 1.015099 | 20 |
| 77 | 134 | 22 | 24 | 3.238953 | 3.244532 | 35 |
| 78 | 129 | 25 | 27 | 3.216245 | 3.221618 | 35 |
| 79 | 148 | 28 | 52 | 1.643988 | 1.647235 | 24 |
| 80 | 136 | 28 | 53 | 1.861244 | 1.861840 | 26 |
| 81 | 176 | 37 | 53 | 0.999432 | 0.999566 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 248967.13 |
| System | 454.13 |
| Elapsed | 250752.92 |
Report data
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