GENERAL INFO
| Title: | /AsTaW As01Ta05W07O40-1H-iso-304819632 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114860 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO40Ta5W7 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.53 |
| System | 0.05 |
| Elapsed | 1.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 2.05 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.45 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 1.30 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.06 |
| Elapsed | 2.32 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -394.8537 | eV |
| Kinetic Energy | 431.2248 | eV |
| Coulomb (Steric+OrbInt) Energy | -32.8181 | eV |
| XC Energy | -428.4153 | eV |
| Solvation | -58.1217 | eV |
| Total Bonding Energy | -482.9841 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063781 |
| Orthogonalized Fragments: | 0.00045161972115 |
| SCF: | 0.00032359545812 |
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 |
|---|---|---|---|
| -5.40068007 | 17.26174688 | 1.41838549 | 18.14241076 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.92477155 | -40.72578503 | 29.12450083 | 1.58094686 | -11.19289634 | -18.50571840 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.900468 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.764 | 42.005 | 234.426 | 326.194 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 128.214 | 129.991 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 226.446 | 232.407 | |
| G (kJ.mol-1 // kcal.mol-1) | -46461.4 // -11104.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.090370 | -2.596337 | 2.587106 |
| Ta | -0.102926 | -2.619998 | -2.609237 |
| Ta | -2.518018 | 2.508879 | 0.113252 |
| Ta | -2.577256 | -2.638860 | -0.117794 |
| Ta | 2.587588 | 0.070777 | -2.588606 |
| W | 0.113458 | 2.537858 | -2.588364 |
| W | -0.115112 | 2.559221 | 2.565675 |
| W | 2.564550 | -2.592953 | 0.086744 |
| W | 2.557156 | 2.559897 | -0.125455 |
| W | -2.578162 | -0.159609 | -2.591958 |
| W | -2.585876 | 0.064601 | 2.568402 |
| W | 2.563584 | -0.125857 | 2.562143 |
| O | 0.966698 | -0.979658 | 0.970809 |
| O | -0.990533 | -0.994562 | -0.997061 |
| O | 0.977472 | 0.984060 | -0.994643 |
| O | -1.003846 | 0.983347 | 0.954410 |
| O | -3.074430 | -1.128335 | 1.213103 |
| O | 3.069359 | -1.190591 | -1.109171 |
| O | -2.997474 | 1.153320 | -1.178091 |
| O | 2.991508 | 1.181106 | 1.150657 |
| O | 1.202326 | -1.200606 | -3.076457 |
| O | 1.157853 | 1.168474 | 3.000096 |
| O | -1.147131 | 1.166769 | -3.025126 |
| O | -1.195755 | -1.115313 | 3.081297 |
| O | -1.112763 | 3.011866 | -1.152354 |
| O | -1.220927 | -3.102460 | 1.228950 |
| O | 1.125321 | 3.006135 | 1.147314 |
| O | 1.237150 | -3.105158 | -1.151749 |
| O | 3.437430 | -1.477570 | 1.527464 |
| O | -3.477838 | -1.466459 | -1.575296 |
| O | 3.454445 | 1.587471 | -1.475659 |
| O | -3.427775 | 1.535071 | 1.568913 |
| O | 1.566213 | -1.447393 | 3.468405 |
| O | 1.518335 | 1.584385 | -3.453477 |
| O | -1.498468 | 1.532462 | 3.421543 |
| O | -1.559571 | -1.481872 | -3.494097 |
| O | -1.557897 | -3.496040 | -1.560098 |
| O | -1.490682 | 3.456798 | 1.550073 |
| O | 1.596650 | -3.425348 | 1.534253 |
| O | 1.503504 | 3.441243 | -1.509170 |
| O | -0.167139 | -3.804925 | 3.876174 |
| O | 0.206463 | -3.850546 | -3.865969 |
| O | -0.238642 | 3.781072 | -3.761745 |
| O | 0.241809 | 3.756024 | 3.782957 |
| O | 3.831114 | -3.767321 | -0.175853 |
| O | 3.720947 | 3.806965 | 0.247073 |
| O | -3.852147 | 3.871998 | -0.213876 |
| O | -3.886861 | -3.816191 | 0.186380 |
| O | -3.774070 | 0.256261 | -3.793489 |
| O | -3.785927 | -0.195409 | 3.810842 |
| O | 3.792851 | 0.262637 | 3.738913 |
| O | 3.869627 | -0.202488 | -3.803403 |
| As | -0.008194 | -0.010158 | -0.027459 |
| H | -4.148260 | 4.077321 | -1.120990 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 79 |
| 3,+1 | 37 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.090370 | -2.596337 | 2.587106 | 0.3882646E+07 |
| 2 | -0.102926 | -2.619998 | -2.609237 | 0.3882646E+07 |
| 3 | -2.518018 | 2.508879 | 0.113252 | 0.3882646E+07 |
| 4 | -2.577256 | -2.638860 | -0.117794 | 0.3882646E+07 |
| 5 | 2.587588 | 0.070777 | -2.588606 | 0.3882646E+07 |
| 6 | 0.113458 | 2.537858 | -2.588364 | 0.4361414E+07 |
| 7 | -0.115112 | 2.559221 | 2.565675 | 0.4361414E+07 |
| 8 | 2.564550 | -2.592953 | 0.086744 | 0.4361415E+07 |
| 9 | 2.557156 | 2.559897 | -0.125455 | 0.4361414E+07 |
| 10 | -2.578162 | -0.159609 | -2.591958 | 0.4361415E+07 |
| 11 | -2.585876 | 0.064601 | 2.568402 | 0.4361415E+07 |
| 12 | 2.563584 | -0.125857 | 2.562143 | 0.4361414E+07 |
| 13 | 0.966698 | -0.979658 | 0.970809 | 0.3190319E+03 |
| 14 | -0.990533 | -0.994562 | -0.997061 | 0.3190252E+03 |
| 15 | 0.977472 | 0.984060 | -0.994643 | 0.3190162E+03 |
| 16 | -1.003846 | 0.983347 | 0.954410 | 0.3189884E+03 |
| 17 | -3.074430 | -1.128335 | 1.213103 | 0.3188794E+03 |
| 18 | 3.069359 | -1.190591 | -1.109171 | 0.3188468E+03 |
| 19 | -2.997474 | 1.153320 | -1.178091 | 0.3188718E+03 |
| 20 | 2.991508 | 1.181106 | 1.150657 | 0.3188595E+03 |
| 21 | 1.202326 | -1.200606 | -3.076457 | 0.3188244E+03 |
| 22 | 1.157853 | 1.168474 | 3.000096 | 0.3188585E+03 |
| 23 | -1.147131 | 1.166769 | -3.025126 | 0.3188594E+03 |
| 24 | -1.195755 | -1.115313 | 3.081297 | 0.3188565E+03 |
| 25 | -1.112763 | 3.011866 | -1.152354 | 0.3188764E+03 |
| 26 | -1.220927 | -3.102460 | 1.228950 | 0.3188135E+03 |
| 27 | 1.125321 | 3.006135 | 1.147314 | 0.3188644E+03 |
| 28 | 1.237150 | -3.105158 | -1.151749 | 0.3188523E+03 |
| 29 | 3.437430 | -1.477570 | 1.527464 | 0.3189359E+03 |
| 30 | -3.477838 | -1.466459 | -1.575296 | 0.3189324E+03 |
| 31 | 3.454445 | 1.587471 | -1.475659 | 0.3189389E+03 |
| 32 | -3.427775 | 1.535071 | 1.568913 | 0.3189222E+03 |
| 33 | 1.566213 | -1.447393 | 3.468405 | 0.3189368E+03 |
| 34 | 1.518335 | 1.584385 | -3.453477 | 0.3189247E+03 |
| 35 | -1.498468 | 1.532462 | 3.421543 | 0.3189360E+03 |
| 36 | -1.559571 | -1.481872 | -3.494097 | 0.3189190E+03 |
| 37 | -1.557897 | -3.496040 | -1.560098 | 0.3188675E+03 |
| 38 | -1.490682 | 3.456798 | 1.550073 | 0.3189313E+03 |
| 39 | 1.596650 | -3.425348 | 1.534253 | 0.3189051E+03 |
| 40 | 1.503504 | 3.441243 | -1.509170 | 0.3189301E+03 |
| 41 | -0.167139 | -3.804925 | 3.876174 | 0.3191372E+03 |
| 42 | 0.206463 | -3.850546 | -3.865969 | 0.3191349E+03 |
| 43 | -0.238642 | 3.781072 | -3.761745 | 0.3192791E+03 |
| 44 | 0.241809 | 3.756024 | 3.782957 | 0.3192842E+03 |
| 45 | 3.831114 | -3.767321 | -0.175853 | 0.3192673E+03 |
| 46 | 3.720947 | 3.806965 | 0.247073 | 0.3192765E+03 |
| 47 | -3.852147 | 3.871998 | -0.213876 | 0.3186203E+03 |
| 48 | -3.886861 | -3.816191 | 0.186380 | 0.3191307E+03 |
| 49 | -3.774070 | 0.256261 | -3.793489 | 0.3192774E+03 |
| 50 | -3.785927 | -0.195409 | 3.810842 | 0.3192689E+03 |
| 51 | 3.792851 | 0.262637 | 3.738913 | 0.3192783E+03 |
| 52 | 3.869627 | -0.202488 | -3.803403 | 0.3191328E+03 |
| 53 | -0.008194 | -0.010158 | -0.027459 | 0.4276083E+05 |
| 54 | -4.148260 | 4.077321 | -1.120990 | 0.4629820E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.853977 | -2.875170 | 0.596918 | 0.1302268E+00 | 0.5507970E+00 | 0.9671913E+00 | 0.4185898E+01 | 0.2251592E-01 | 0.1878653E+00 | -0.2380314E+00 | -0.5016608E-01 |
| 56 | -2.028197 | -3.082077 | -0.883562 | 0.1349503E+00 | 0.5408167E+00 | 0.9876000E+00 | 0.4523966E+01 | 0.7709951E-02 | 0.1920793E+00 | -0.2489544E+00 | -0.5687513E-01 |
| 58 | -1.743989 | -1.776703 | -0.541990 | 0.4007951E-01 | 0.1718295E+00 | 0.6924368E-01 | 0.1882433E+01 | 0.2054731E-01 | 0.4211565E-01 | -0.4127392E-01 | 0.8417311E-03 |
| 60 | -3.038684 | -2.012144 | -0.884920 | 0.1001954E+00 | 0.4169739E+00 | 0.5376289E+00 | 0.3572046E+01 | 0.4666983E-02 | 0.1315561E+00 | -0.1588686E+00 | -0.2731259E-01 |
| 62 | -3.222807 | 3.225031 | -0.091126 | 0.1435478E+00 | 0.5787745E+00 | 0.1155090E+01 | 0.4685593E+01 | 0.1112191E+00 | 0.2094583E+00 | -0.2742230E+00 | -0.6476469E-01 |
| 66 | -3.044191 | -0.857543 | -2.037920 | 0.1665966E+00 | 0.6433509E+00 | 0.1476728E+01 | 0.5402676E+01 | 0.3766949E-01 | 0.2520509E+00 | -0.3432640E+00 | -0.9121312E-01 |
| 67 | -2.833756 | -0.573241 | 1.839567 | 0.1688297E+00 | 0.6888587E+00 | 0.1593995E+01 | 0.5158989E+01 | 0.1192974E-01 | 0.2628854E+00 | -0.3535561E+00 | -0.9067071E-01 |
| 70 | -1.746820 | -0.564045 | -1.758253 | 0.4591497E-01 | 0.1866266E+00 | 0.8359751E-01 | 0.2173853E+01 | 0.1677450E-01 | 0.4800854E-01 | -0.4936044E-01 | -0.1351902E-02 |
| 71 | -3.224311 | 0.064410 | -3.241095 | 0.2386254E+00 | 0.8760360E+00 | 0.3070955E+01 | 0.7221359E+01 | 0.5130910E-03 | 0.4095965E+00 | -0.6001839E+00 | -0.1905875E+00 |
| 74 | -3.234475 | -0.075231 | 3.239850 | 0.2379860E+00 | 0.8661261E+00 | 0.3033112E+01 | 0.7271393E+01 | 0.8288330E-03 | 0.4067686E+00 | -0.5970057E+00 | -0.1902371E+00 |
| 76 | -2.759606 | 1.783043 | -0.575894 | 0.1418441E+00 | 0.6087042E+00 | 0.1175199E+01 | 0.4367426E+01 | 0.1609692E-01 | 0.2122203E+00 | -0.2722646E+00 | -0.6004427E-01 |
| 79 | -2.987904 | 1.982714 | 0.886333 | 0.1318551E+00 | 0.5328067E+00 | 0.9413591E+00 | 0.4417791E+01 | 0.2713244E-01 | 0.1868773E+00 | -0.2405530E+00 | -0.5367565E-01 |
| 80 | -2.829346 | -1.839567 | 0.584887 | 0.9809425E-01 | 0.4283294E+00 | 0.5409014E+00 | 0.3356664E+01 | 0.2563446E-01 | 0.1312948E+00 | -0.1555073E+00 | -0.2421246E-01 |
| 84 | -2.022931 | -0.864976 | -3.058016 | 0.1607871E+00 | 0.6286467E+00 | 0.1378853E+01 | 0.5211448E+01 | 0.4039888E-01 | 0.2412811E+00 | -0.3254005E+00 | -0.8411942E-01 |
| 85 | -1.839429 | -0.564722 | 2.829040 | 0.1585963E+00 | 0.6549922E+00 | 0.1409578E+01 | 0.4888763E+01 | 0.9292196E-02 | 0.2425863E+00 | -0.3214245E+00 | -0.7883821E-01 |
| 86 | -1.964944 | 2.998662 | 0.874347 | 0.1215827E+00 | 0.4951251E+00 | 0.7954698E+00 | 0.4152898E+01 | 0.1870853E-01 | 0.1681960E+00 | -0.2126107E+00 | -0.4441473E-01 |
| 87 | -1.766754 | 2.763376 | -0.560839 | 0.1335294E+00 | 0.5717219E+00 | 0.1029397E+01 | 0.4204588E+01 | 0.1786776E-01 | 0.1954476E+00 | -0.2479647E+00 | -0.5251713E-01 |
| 88 | -1.817302 | 0.543853 | -2.804875 | 0.1208649E+00 | 0.5049320E+00 | 0.7886355E+00 | 0.4032247E+01 | 0.9531518E-02 | 0.1689891E+00 | -0.2117452E+00 | -0.4275611E-01 |
| 89 | -1.761710 | 0.517520 | 1.727219 | 0.4207541E-01 | 0.1688582E+00 | 0.6681627E-01 | 0.2077167E+01 | 0.1314376E-01 | 0.4275749E-01 | -0.4330042E-01 | -0.5429307E-03 |
| 91 | -2.000432 | 0.841510 | 3.001091 | 0.1193185E+00 | 0.4672358E+00 | 0.7190303E+00 | 0.4265043E+01 | 0.1849725E-01 | 0.1609052E+00 | -0.2050014E+00 | -0.4409622E-01 |
| 97 | -1.725553 | 1.711993 | 0.521744 | 0.5554716E-01 | 0.2396194E+00 | 0.1486830E+00 | 0.2325560E+01 | 0.1844289E-01 | 0.6315529E-01 | -0.6640573E-01 | -0.3250439E-02 |
| 99 | 0.545207 | 2.780422 | 1.807203 | 0.1418787E+00 | 0.5886314E+00 | 0.1111350E+01 | 0.4518195E+01 | 0.1076418E-01 | 0.2089199E+00 | -0.2706819E+00 | -0.6176204E-01 |
| 102 | 1.847153 | -0.604781 | -2.838724 | 0.1388384E+00 | 0.5868813E+00 | 0.1106978E+01 | 0.4370979E+01 | 0.1687821E-01 | 0.2046988E+00 | -0.2626773E+00 | -0.5797846E-01 |
| 103 | -0.871369 | -2.011782 | -3.062647 | 0.1073222E+00 | 0.4399044E+00 | 0.6178583E+00 | 0.3796679E+01 | 0.2887996E-02 | 0.1429080E+00 | -0.1758400E+00 | -0.3293195E-01 |
| 105 | -0.846937 | 3.024301 | 2.016379 | 0.1476166E+00 | 0.5785836E+00 | 0.1146391E+01 | 0.4910648E+01 | 0.3736472E-01 | 0.2148148E+00 | -0.2849837E+00 | -0.7016889E-01 |
| 109 | -0.873362 | -3.071814 | -2.043917 | 0.1236994E+00 | 0.5071285E+00 | 0.8310704E+00 | 0.4172932E+01 | 0.7138617E-02 | 0.1726969E+00 | -0.2186118E+00 | -0.4591483E-01 |
| 110 | -0.606475 | -2.855581 | 1.861990 | 0.1342527E+00 | 0.5714493E+00 | 0.1036485E+01 | 0.4244635E+01 | 0.1568277E-01 | 0.1963080E+00 | -0.2497536E+00 | -0.5344563E-01 |
| 111 | -0.551243 | 1.737295 | 1.724648 | 0.4381939E-01 | 0.1769653E+00 | 0.7400465E-01 | 0.2120813E+01 | 0.1607794E-01 | 0.4513214E-01 | -0.4602296E-01 | -0.8908195E-03 |
| 112 | -0.559650 | 1.803954 | -2.804195 | 0.1503397E+00 | 0.6244488E+00 | 0.1261292E+01 | 0.4690717E+01 | 0.1513590E-01 | 0.2261212E+00 | -0.2961301E+00 | -0.7000896E-01 |
| 113 | 1.743285 | 0.513711 | -1.752481 | 0.4077373E-01 | 0.1748110E+00 | 0.7218779E-01 | 0.1904051E+01 | 0.1087948E-01 | 0.4300387E-01 | -0.4230500E-01 | 0.6988706E-03 |
| 114 | -0.852251 | 2.001136 | 3.003979 | 0.1503758E+00 | 0.5899628E+00 | 0.1195085E+01 | 0.4966897E+01 | 0.4895230E-01 | 0.2204223E+00 | -0.2933539E+00 | -0.7293162E-01 |
| 116 | -0.532010 | -1.768815 | -1.762529 | 0.3949921E-01 | 0.1689530E+00 | 0.6666244E-01 | 0.1868507E+01 | 0.2486046E-01 | 0.4131257E-01 | -0.4038689E-01 | 0.9256716E-03 |
| 117 | -0.590602 | -1.809940 | 2.837276 | 0.1117988E+00 | 0.4833861E+00 | 0.7126427E+00 | 0.3698686E+01 | 0.2120722E-01 | 0.1550599E+00 | -0.1892733E+00 | -0.3421338E-01 |
| 119 | -0.537440 | 2.776811 | -1.821245 | 0.1392380E+00 | 0.5715657E+00 | 0.1061076E+01 | 0.4509654E+01 | 0.1104627E-01 | 0.2026595E+00 | -0.2624275E+00 | -0.5976802E-01 |
| 121 | -0.027662 | 2.936773 | 0.033674 | 0.6119762E-02 | 0.2428846E-01 | 0.8467671E-03 | 0.5809037E+00 | 0.1961015E+01 | 0.4635962E-02 | -0.3199809E-02 | 0.1436152E-02 |
| 123 | -0.482471 | -0.483409 | -0.495609 | 0.1871882E+00 | 0.5111325E+00 | 0.1372752E+01 | 0.8258039E+01 | 0.4508076E-02 | 0.2610618E+00 | -0.3943404E+00 | -0.1332786E+00 |
| 125 | -0.487430 | 0.469076 | 0.443135 | 0.1789588E+00 | 0.4743880E+00 | 0.1216714E+01 | 0.8255333E+01 | 0.3634842E-02 | 0.2422410E+00 | -0.3658849E+00 | -0.1236440E+00 |
| 126 | 0.512828 | -1.748563 | 1.739165 | 0.4016929E-01 | 0.1717925E+00 | 0.6953457E-01 | 0.1889872E+01 | 0.1335864E-01 | 0.4215984E-01 | -0.4137154E-01 | 0.7882988E-03 |
| 127 | 0.062635 | -3.281760 | -3.285197 | 0.2151791E+00 | 0.8014958E+00 | 0.2484168E+01 | 0.6643222E+01 | 0.6444480E-02 | 0.3554374E+00 | -0.5105009E+00 | -0.1550635E+00 |
| 130 | -0.047347 | -3.246353 | 3.280332 | 0.2152566E+00 | 0.8029005E+00 | 0.2488014E+01 | 0.6635581E+01 | 0.2929630E-02 | 0.3558047E+00 | -0.5108843E+00 | -0.1550796E+00 |
| 132 | 0.605698 | -2.864796 | -1.836746 | 0.1072284E+00 | 0.4633047E+00 | 0.6510743E+00 | 0.3599673E+01 | 0.2248063E-01 | 0.1467068E+00 | -0.1775875E+00 | -0.3088066E-01 |
| 134 | 0.886696 | -3.021807 | 2.022031 | 0.1172121E+00 | 0.4791982E+00 | 0.7448341E+00 | 0.4036938E+01 | 0.1131454E-01 | 0.1604703E+00 | -0.2011410E+00 | -0.4067071E-01 |
| 135 | 0.589072 | -1.863678 | -2.848089 | 0.1246015E+00 | 0.5337578E+00 | 0.8875196E+00 | 0.4013049E+01 | 0.2269526E-01 | 0.1782095E+00 | -0.2229795E+00 | -0.4477003E-01 |
| 136 | 0.868121 | -1.981924 | 3.038785 | 0.1024543E+00 | 0.4272756E+00 | 0.5656824E+00 | 0.3617894E+01 | 0.4089436E-02 | 0.1356225E+00 | -0.1644261E+00 | -0.2880360E-01 |
| 137 | 0.534841 | 1.724828 | -1.755152 | 0.4741615E-01 | 0.1930662E+00 | 0.9048582E-01 | 0.2217094E+01 | 0.1575855E-01 | 0.5001294E-01 | -0.5175934E-01 | -0.1746397E-02 |
| 139 | 0.563404 | 1.815910 | 2.780054 | 0.1418649E+00 | 0.5974837E+00 | 0.1128304E+01 | 0.4450535E+01 | 0.1404443E-01 | 0.2103774E+00 | -0.2713838E+00 | -0.6100645E-01 |
| 140 | 0.863774 | 2.018763 | -3.033502 | 0.1577013E+00 | 0.6185268E+00 | 0.1324281E+01 | 0.5128382E+01 | 0.3937611E-01 | 0.2352562E+00 | -0.3158807E+00 | -0.8062449E-01 |
| 142 | 0.850241 | 2.999388 | -2.004459 | 0.1313901E+00 | 0.5102582E+00 | 0.8839079E+00 | 0.4585933E+01 | 0.3069064E-01 | 0.1825435E+00 | -0.2375224E+00 | -0.5497891E-01 |
| 143 | -0.075922 | 3.209637 | -3.222205 | 0.2387000E+00 | 0.8772635E+00 | 0.3075567E+01 | 0.7215014E+01 | 0.1927909E-02 | 0.4099385E+00 | -0.6005610E+00 | -0.1906226E+00 |
| 144 | 0.077086 | 3.206087 | 3.223509 | 0.2396688E+00 | 0.8746360E+00 | 0.3087988E+01 | 0.7285704E+01 | 0.1202082E-02 | 0.4112868E+00 | -0.6039146E+00 | -0.1926278E+00 |
| 149 | 0.462122 | -0.476256 | 0.454176 | 0.1857840E+00 | 0.5018490E+00 | 0.1339848E+01 | 0.8305909E+01 | 0.3336356E-02 | 0.2573212E+00 | -0.3891801E+00 | -0.1318589E+00 |
| 153 | 1.730543 | -1.751772 | 0.519257 | 0.4228326E-01 | 0.1691230E+00 | 0.6732420E-01 | 0.2091019E+01 | 0.2880894E-01 | 0.4292214E-01 | -0.4356353E-01 | -0.6413944E-03 |
| 154 | 2.019689 | -0.831321 | 3.031634 | 0.1651554E+00 | 0.6432800E+00 | 0.1458617E+01 | 0.5325593E+01 | 0.3691279E-01 | 0.2499570E+00 | -0.3390939E+00 | -0.8913697E-01 |
| 155 | 1.985280 | 3.010855 | -0.860386 | 0.1407783E+00 | 0.5510829E+00 | 0.1034634E+01 | 0.4763825E+01 | 0.4399104E-01 | 0.2012331E+00 | -0.2646955E+00 | -0.6346237E-01 |
| 156 | 1.729109 | -0.540834 | 1.729717 | 0.4484113E-01 | 0.1815142E+00 | 0.7862156E-01 | 0.2148640E+01 | 0.1520631E-01 | 0.4650272E-01 | -0.4762690E-01 | -0.1124176E-02 |
| 157 | 2.774085 | 0.568803 | 1.809803 | 0.1294718E+00 | 0.5467521E+00 | 0.9266366E+00 | 0.4176200E+01 | 0.9570901E-02 | 0.1862648E+00 | -0.2358415E+00 | -0.4957675E-01 |
| 158 | 1.730196 | 1.736138 | -0.549250 | 0.4655161E-01 | 0.1896293E+00 | 0.8654745E-01 | 0.2189101E+01 | 0.1533104E-01 | 0.4890144E-01 | -0.5039557E-01 | -0.1494125E-02 |
| 159 | 1.813884 | 0.562273 | 2.778075 | 0.1331676E+00 | 0.5549876E+00 | 0.9756474E+00 | 0.4311819E+01 | 0.9175984E-02 | 0.1922065E+00 | -0.2456662E+00 | -0.5345963E-01 |
| 160 | 2.953270 | -0.029006 | 0.046812 | 0.5424282E-02 | 0.2148462E-01 | 0.6293035E-03 | 0.5371009E+00 | 0.4168422E+01 | 0.4061579E-02 | -0.2752003E-02 | 0.1309576E-02 |
| 161 | 2.015530 | 0.869727 | -3.032234 | 0.1087854E+00 | 0.4469086E+00 | 0.6368521E+00 | 0.3822481E+01 | 0.5473652E-02 | 0.1456639E+00 | -0.1796007E+00 | -0.3393677E-01 |
| 162 | 2.820300 | -1.840771 | -0.550108 | 0.1519332E+00 | 0.6294835E+00 | 0.1286433E+01 | 0.4735690E+01 | 0.7802773E-02 | 0.2291239E+00 | -0.3008769E+00 | -0.7175300E-01 |
| 163 | 3.007683 | -1.992731 | 0.848466 | 0.1178971E+00 | 0.4615268E+00 | 0.7016517E+00 | 0.4232412E+01 | 0.1812385E-01 | 0.1583116E+00 | -0.2012415E+00 | -0.4292991E-01 |
| 164 | 1.852060 | -2.852572 | -0.575363 | 0.1616406E+00 | 0.6639305E+00 | 0.1460664E+01 | 0.4978224E+01 | 0.1174469E-01 | 0.2483715E+00 | -0.3307604E+00 | -0.8238891E-01 |
| 165 | 2.771631 | 1.822432 | 0.554505 | 0.1446362E+00 | 0.6010436E+00 | 0.1164091E+01 | 0.4569154E+01 | 0.1118529E-01 | 0.2146014E+00 | -0.2789420E+00 | -0.6434055E-01 |
| 166 | 3.021428 | 2.029916 | -0.846713 | 0.1640944E+00 | 0.6386367E+00 | 0.1436607E+01 | 0.5306998E+01 | 0.3707218E-01 | 0.2476579E+00 | -0.3356567E+00 | -0.8799875E-01 |
| 167 | 3.185915 | 3.233698 | 0.075023 | 0.2384135E+00 | 0.8740544E+00 | 0.3061027E+01 | 0.7227023E+01 | 0.2388385E-02 | 0.4088762E+00 | -0.5992388E+00 | -0.1903626E+00 |
| 169 | 2.831373 | -0.597564 | -1.801780 | 0.1177155E+00 | 0.5070144E+00 | 0.7933000E+00 | 0.3842808E+01 | 0.1987393E-01 | 0.1656840E+00 | -0.2046145E+00 | -0.3893043E-01 |
| 170 | 3.012363 | -0.846210 | 1.999143 | 0.1540910E+00 | 0.6043371E+00 | 0.1263260E+01 | 0.5050054E+01 | 0.5212661E-01 | 0.2278868E+00 | -0.3046893E+00 | -0.7680253E-01 |
| 171 | 3.276894 | -0.075477 | -3.241907 | 0.2144193E+00 | 0.8007114E+00 | 0.2468571E+01 | 0.6610640E+01 | 0.3319568E-02 | 0.3540025E+00 | -0.5078272E+00 | -0.1538247E+00 |
| 172 | 3.227767 | 0.083344 | 3.198010 | 0.2386954E+00 | 0.8734700E+00 | 0.3064824E+01 | 0.7246114E+01 | 0.1862555E-02 | 0.4092976E+00 | -0.6002277E+00 | -0.1909301E+00 |
| 173 | 3.031894 | 0.869938 | -1.993451 | 0.1016674E+00 | 0.4236111E+00 | 0.5549943E+00 | 0.3602596E+01 | 0.4468167E-02 | 0.1341893E+00 | -0.1624759E+00 | -0.2828655E-01 |
| 174 | -3.281446 | -3.272121 | 0.044888 | 0.2144803E+00 | 0.7998800E+00 | 0.2468872E+01 | 0.6620652E+01 | 0.2469931E-02 | 0.3539686E+00 | -0.5079672E+00 | -0.1539986E+00 |
| 175 | -2.786773 | 0.536891 | -1.839640 | 0.1298419E+00 | 0.5306732E+00 | 0.9086248E+00 | 0.4323252E+01 | 0.7250608E-02 | 0.1840386E+00 | -0.2354089E+00 | -0.5137031E-01 |
| 176 | -3.018534 | 0.846544 | 2.030858 | 0.1349541E+00 | 0.5300035E+00 | 0.9441571E+00 | 0.4616480E+01 | 0.2675862E-01 | 0.1902819E+00 | -0.2480629E+00 | -0.5778099E-01 |
| 177 | 0.465844 | 0.469987 | -0.492888 | 0.1845605E+00 | 0.5003042E+00 | 0.1325851E+01 | 0.8240311E+01 | 0.4913087E-02 | 0.2551616E+00 | -0.3852472E+00 | -0.1300856E+00 |
| 178 | 1.793524 | 2.780368 | 0.551156 | 0.1309088E+00 | 0.5509147E+00 | 0.9452646E+00 | 0.4221597E+01 | 0.9697723E-02 | 0.1887250E+00 | -0.2397212E+00 | -0.5099627E-01 |
| 179 | 2.038975 | -3.018710 | 0.858681 | 0.1481901E+00 | 0.5830067E+00 | 0.1159437E+01 | 0.4904992E+01 | 0.2796184E-01 | 0.2163196E+00 | -0.2868875E+00 | -0.7056792E-01 |
| 180 | -4.079704 | 4.029195 | -0.916448 | 0.3357721E+00 | -0.1749205E+01 | 0.6372948E+01 | -0.6390185E+01 | 0.1468005E-02 | 0.1742052E+00 | -0.7857115E+00 | -0.6115064E+00 |
| 181 | 3.249121 | -3.227526 | -0.054342 | 0.2378391E+00 | 0.8655235E+00 | 0.3027564E+01 | 0.7268975E+01 | 0.3148198E-02 | 0.4063984E+00 | -0.5964160E+00 | -0.1900176E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | 0.556345 | -0.567128 | -1.700548 | 0.8117561E-02 | 0.2994586E-01 | 0.7381356E-03 | 0.7544878E+00 | -0.1482500E+01 | 0.5932385E-02 | -0.4378304E-02 | 0.1554081E-02 |
| 59 | -2.204802 | -1.459958 | -1.037078 | 0.2510999E-01 | 0.9609398E-01 | 0.1076097E-01 | 0.1544050E+01 | -0.2255107E+01 | 0.2219791E-01 | -0.2037232E-01 | 0.1825586E-02 |
| 61 | -1.794566 | -1.778304 | 1.800747 | 0.1129029E-01 | 0.5308004E-01 | 0.1884818E-02 | 0.7376609E+00 | -0.1262363E+01 | 0.1047814E-01 | -0.7686260E-02 | 0.2791876E-02 |
| 63 | -2.965873 | -0.201059 | -0.183796 | 0.5072730E-02 | 0.2045316E-01 | 0.4231027E-03 | 0.5045710E+00 | -0.1937775E+01 | 0.3838863E-02 | -0.2564436E-02 | 0.1274427E-02 |
| 65 | -1.035477 | -1.450863 | -2.214634 | 0.2500480E-01 | 0.9599996E-01 | 0.1091437E-01 | 0.1534785E+01 | -0.2344407E+01 | 0.2213913E-01 | -0.2027827E-01 | 0.1860858E-02 |
| 68 | -1.708942 | -0.563519 | 0.517998 | 0.8038445E-02 | 0.3055306E-01 | 0.7546762E-03 | 0.7275204E+00 | -0.1460620E+01 | 0.6018342E-02 | -0.4398419E-02 | 0.1619923E-02 |
| 69 | -0.552480 | -0.535903 | 1.685764 | 0.7928841E-02 | 0.3021195E-01 | 0.7241902E-03 | 0.7190912E+00 | -0.1438953E+01 | 0.5940539E-02 | -0.4328091E-02 | 0.1612448E-02 |
| 73 | -1.661492 | 0.514638 | -0.575398 | 0.9101249E-02 | 0.3526867E-01 | 0.1001951E-02 | 0.7751618E+00 | -0.1456706E+01 | 0.7017234E-02 | -0.5217300E-02 | 0.1799934E-02 |
| 78 | -2.183925 | 1.071773 | 1.394385 | 0.2864218E-01 | 0.1101725E+00 | 0.1649954E-01 | 0.1677066E+01 | -0.3722192E+01 | 0.2606070E-01 | -0.2457826E-01 | 0.1482438E-02 |
| 81 | -0.131761 | -0.163173 | -2.965379 | 0.5008479E-02 | 0.1971256E-01 | 0.4367680E-03 | 0.5125228E+00 | -0.2816301E+01 | 0.3706391E-02 | -0.2484642E-02 | 0.1221749E-02 |
| 82 | -1.732146 | 1.752472 | -1.765034 | 0.1233627E-01 | 0.6046105E-01 | 0.2433632E-02 | 0.7506608E+00 | -0.1253124E+01 | 0.1196791E-01 | -0.8820566E-02 | 0.3147348E-02 |
| 83 | -1.170145 | 2.189899 | 1.290849 | 0.2827987E-01 | 0.1090293E+00 | 0.1740842E-01 | 0.1659073E+01 | -0.6911854E+01 | 0.2570854E-01 | -0.2415975E-01 | 0.1548792E-02 |
| 92 | -1.364235 | 1.105668 | 2.164017 | 0.2713377E-01 | 0.1074556E+00 | 0.1609536E-01 | 0.1571211E+01 | -0.4575213E+01 | 0.2494407E-01 | -0.2302425E-01 | 0.1919825E-02 |
| 93 | -0.549583 | 0.527816 | -1.681995 | 0.8748720E-02 | 0.3373591E-01 | 0.9328309E-03 | 0.7587434E+00 | -0.1477227E+01 | 0.6689190E-02 | -0.4944401E-02 | 0.1744789E-02 |
| 94 | 2.193835 | 1.029824 | -1.448256 | 0.2546165E-01 | 0.9718991E-01 | 0.1114899E-01 | 0.1562438E+01 | -0.2306380E+01 | 0.2252554E-01 | -0.2075359E-01 | 0.1771942E-02 |
| 95 | -1.108981 | -2.212020 | -1.394799 | 0.2527158E-01 | 0.9492937E-01 | 0.1284222E-01 | 0.1579792E+01 | -0.5448277E+01 | 0.2207026E-01 | -0.2040817E-01 | 0.1662085E-02 |
| 96 | -0.082685 | -3.003314 | -0.068593 | 0.4419045E-02 | 0.1685049E-01 | 0.3371821E-03 | 0.4866478E+00 | -0.4177229E+01 | 0.3150092E-02 | -0.2087562E-02 | 0.1062530E-02 |
| 98 | -0.520745 | 1.655908 | -0.549703 | 0.9237895E-02 | 0.3591362E-01 | 0.1023905E-02 | 0.7803851E+00 | -0.1440298E+01 | 0.7153373E-02 | -0.5328340E-02 | 0.1825033E-02 |
| 100 | 1.796104 | -1.801394 | -1.770456 | 0.1136378E-01 | 0.5334610E-01 | 0.1897783E-02 | 0.7419622E+00 | -0.1256222E+01 | 0.1054022E-01 | -0.7743907E-02 | 0.2796309E-02 |
| 101 | -0.579959 | -1.714567 | 0.555295 | 0.7623769E-02 | 0.2805314E-01 | 0.6310149E-03 | 0.7254062E+00 | -0.1451504E+01 | 0.5523436E-02 | -0.4033588E-02 | 0.1489848E-02 |
| 104 | -0.192819 | 2.929521 | 0.198366 | 0.6070239E-02 | 0.2469126E-01 | 0.6743864E-03 | 0.5637407E+00 | -0.2548259E+01 | 0.4695189E-02 | -0.3217561E-02 | 0.1477627E-02 |
| 106 | 2.175344 | -1.348993 | 1.097572 | 0.2687709E-01 | 0.1063001E+00 | 0.1549020E-01 | 0.1563327E+01 | -0.4107902E+01 | 0.2464092E-01 | -0.2270683E-01 | 0.1934097E-02 |
| 108 | 1.656501 | 0.537287 | 0.528875 | 0.8597217E-02 | 0.3350775E-01 | 0.9041235E-03 | 0.7419895E+00 | -0.1456367E+01 | 0.6620558E-02 | -0.4864179E-02 | 0.1756379E-02 |
| 122 | 0.168001 | -0.164973 | 2.968249 | 0.5295860E-02 | 0.2134351E-01 | 0.4946543E-03 | 0.5194873E+00 | -0.2362715E+01 | 0.4019238E-02 | -0.2702599E-02 | 0.1316639E-02 |
| 124 | 1.686469 | -0.531433 | -0.559495 | 0.8308982E-02 | 0.3151870E-01 | 0.8039470E-03 | 0.7452315E+00 | -0.1461660E+01 | 0.6231814E-02 | -0.4583952E-02 | 0.1647861E-02 |
| 128 | 0.510620 | 1.666505 | 0.514991 | 0.8716119E-02 | 0.3400176E-01 | 0.9265332E-03 | 0.7481414E+00 | -0.1450798E+01 | 0.6726882E-02 | -0.4953323E-02 | 0.1773558E-02 |
| 129 | 0.514362 | 0.550359 | 1.651221 | 0.8336068E-02 | 0.3244708E-01 | 0.8403963E-03 | 0.7278462E+00 | -0.1445775E+01 | 0.6391866E-02 | -0.4671963E-02 | 0.1719903E-02 |
| 131 | 0.543076 | -1.718973 | -0.584368 | 0.7724355E-02 | 0.2896016E-01 | 0.6756657E-03 | 0.7182063E+00 | -0.1455971E+01 | 0.5693335E-02 | -0.4146628E-02 | 0.1546707E-02 |
| 133 | 1.028204 | -1.423156 | 2.193911 | 0.2490055E-01 | 0.9479558E-01 | 0.1073531E-01 | 0.1543500E+01 | -0.2378077E+01 | 0.2189580E-01 | -0.2009271E-01 | 0.1803091E-02 |
| 138 | 2.951120 | 0.187244 | -0.179267 | 0.5355660E-02 | 0.2156384E-01 | 0.5069845E-03 | 0.5238922E+00 | -0.2411702E+01 | 0.4064688E-02 | -0.2738414E-02 | 0.1326273E-02 |
| 141 | 0.222208 | 2.945683 | -0.214456 | 0.5968012E-02 | 0.2497630E-01 | 0.6346231E-03 | 0.5417528E+00 | -0.1958425E+01 | 0.4726508E-02 | -0.3208940E-02 | 0.1517567E-02 |
| 147 | 1.204560 | 2.186737 | -1.256939 | 0.2836311E-01 | 0.1157315E+00 | 0.1949666E-01 | 0.1570670E+01 | -0.7699351E+01 | 0.2686257E-01 | -0.2479228E-01 | 0.2070293E-02 |
| 148 | 1.450822 | 1.030679 | -2.197784 | 0.2586378E-01 | 0.9953650E-01 | 0.1181800E-01 | 0.1565973E+01 | -0.2367666E+01 | 0.2308406E-01 | -0.2128400E-01 | 0.1800065E-02 |
| 150 | 1.048983 | -2.177167 | 1.431108 | 0.2588590E-01 | 0.9993371E-01 | 0.1268021E-01 | 0.1561972E+01 | -0.2832501E+01 | 0.2315952E-01 | -0.2133561E-01 | 0.1823909E-02 |
| 151 | 1.741360 | 1.765154 | 1.747281 | 0.1254201E-01 | 0.6305860E-01 | 0.2638381E-02 | 0.7398564E+00 | -0.1244056E+01 | 0.1245370E-01 | -0.9142742E-02 | 0.3310954E-02 |
| 152 | 2.006211 | -1.990610 | 2.027862 | 0.1193814E-01 | 0.5412574E-01 | 0.1600954E-02 | 0.7939086E+00 | -0.1079088E+01 | 0.1081141E-01 | -0.8091387E-02 | 0.2720025E-02 |
| 168 | 2.954219 | -0.123355 | 0.144723 | 0.5416782E-02 | 0.2192088E-01 | 0.5751859E-03 | 0.5251993E+00 | -0.4342847E+01 | 0.4133182E-02 | -0.2786143E-02 | 0.1347039E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 64 | -1.129864 | -1.145262 | 1.118125 | 0.4721167E-02 | 0.1740289E-01 | 0.1109268E-03 | 0.5261068E+00 | -0.9478614E-01 | 0.3281973E-02 | -0.2213223E-02 | 0.1068750E-02 |
| 72 | 2.317121 | 0.005231 | -0.011186 | 0.4536905E-02 | 0.1840332E-01 | 0.1541221E-03 | 0.4655680E+00 | -0.3088207E+00 | 0.3424220E-02 | -0.2247610E-02 | 0.1176610E-02 |
| 75 | -0.020472 | 0.004717 | 2.306293 | 0.4421722E-02 | 0.1788583E-01 | 0.1420364E-03 | 0.4589407E+00 | -0.3004472E+00 | 0.3322994E-02 | -0.2174530E-02 | 0.1148463E-02 |
| 77 | -2.360779 | -0.064396 | -0.030350 | 0.4476887E-02 | 0.1816084E-01 | 0.1563156E-03 | 0.4614283E+00 | -0.4246680E+00 | 0.3375970E-02 | -0.2211730E-02 | 0.1164240E-02 |
| 90 | -1.102048 | 1.091617 | -1.154382 | 0.5372442E-02 | 0.2074198E-01 | 0.1556867E-03 | 0.5474978E+00 | -0.1251192E+00 | 0.3930172E-02 | -0.2674848E-02 | 0.1255324E-02 |
| 107 | 0.008482 | -0.035841 | -2.368227 | 0.4380126E-02 | 0.1742415E-01 | 0.1444612E-03 | 0.4637378E+00 | -0.3020547E+00 | 0.3240702E-02 | -0.2125366E-02 | 0.1115336E-02 |
| 115 | -0.023076 | -2.419970 | -0.010050 | 0.3898696E-02 | 0.1522352E-01 | 0.1097808E-03 | 0.4371499E+00 | -0.2162901E+00 | 0.2814544E-02 | -0.1823207E-02 | 0.9913368E-03 |
| 118 | 0.016860 | 2.279954 | -0.009838 | 0.4990996E-02 | 0.2055935E-01 | 0.1860156E-03 | 0.4885576E+00 | -0.3262684E+00 | 0.3845077E-02 | -0.2550315E-02 | 0.1294762E-02 |
| 120 | 1.090732 | 1.102842 | 1.103741 | 0.5079853E-02 | 0.1988671E-01 | 0.1442297E-03 | 0.5201581E+00 | -0.1347556E-01 | 0.3745462E-02 | -0.2519246E-02 | 0.1226216E-02 |
| 145 | 1.115418 | -1.163015 | -1.133193 | 0.4863830E-02 | 0.1786714E-01 | 0.1171681E-03 | 0.5385039E+00 | -0.1663806E+00 | 0.3378753E-02 | -0.2290722E-02 | 0.1088031E-02 |
| 146 | 1.945687 | -1.936966 | 1.969855 | 0.1192584E-01 | 0.5372465E-01 | 0.1354647E-02 | 0.7984623E+00 | -0.8986814E+00 | 0.1074149E-01 | -0.8051813E-02 | 0.2689675E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 126 | 1 | 13 | 2.448268 | 2.450324 | 31 |
| 2 | 117 | 1 | 24 | 2.022813 | 2.023023 | 29 |
| 3 | 110 | 1 | 26 | 1.954546 | 1.954730 | 24 |
| 4 | 136 | 1 | 33 | 2.067576 | 2.067912 | 29 |
| 5 | 134 | 1 | 39 | 2.016095 | 2.016478 | 26 |
| 6 | 130 | 1 | 41 | 1.785691 | 1.785699 | 24 |
| 7 | 116 | 2 | 14 | 2.455402 | 2.457383 | 31 |
| 8 | 135 | 2 | 21 | 1.984100 | 1.984271 | 27 |
| 9 | 132 | 2 | 28 | 2.038492 | 2.038685 | 27 |
| 10 | 103 | 2 | 36 | 2.049420 | 2.049724 | 25 |
| 11 | 109 | 2 | 37 | 1.996267 | 1.996634 | 25 |
| 12 | 127 | 2 | 42 | 1.785874 | 1.785879 | 25 |
| 13 | 137 | 3 | 15 | 2.387625 | 2.389396 | 30 |
| 14 | 112 | 3 | 23 | 1.913042 | 1.913488 | 25 |
| 15 | 119 | 3 | 25 | 1.946902 | 1.947210 | 26 |
| 16 | 140 | 3 | 34 | 1.905573 | 1.906090 | 26 |
| 17 | 142 | 3 | 40 | 1.978128 | 1.978720 | 28 |
| 18 | 143 | 3 | 43 | 1.745388 | 1.745394 | 23 |
| 19 | 111 | 4 | 16 | 2.422684 | 2.424127 | 27 |
| 20 | 139 | 4 | 22 | 1.934771 | 1.935223 | 29 |
| 21 | 99 | 4 | 27 | 1.936532 | 1.936971 | 25 |
| 22 | 114 | 4 | 35 | 1.923647 | 1.924246 | 25 |
| 23 | 105 | 4 | 38 | 1.931135 | 1.931503 | 25 |
| 24 | 144 | 4 | 44 | 1.743992 | 1.744003 | 27 |
| 25 | 153 | 5 | 13 | 2.436682 | 2.438249 | 30 |
| 26 | 162 | 5 | 18 | 1.910933 | 1.911267 | 28 |
| 27 | 164 | 5 | 28 | 1.886322 | 1.886611 | 26 |
| 28 | 163 | 5 | 29 | 2.020315 | 2.020858 | 28 |
| 29 | 179 | 5 | 39 | 1.930024 | 1.930598 | 24 |
| 30 | 181 | 5 | 45 | 1.747078 | 1.747084 | 22 |
| 31 | 158 | 6 | 15 | 2.394609 | 2.396473 | 31 |
| 32 | 165 | 6 | 20 | 1.928260 | 1.928699 | 25 |
| 33 | 178 | 6 | 27 | 1.967033 | 1.967458 | 25 |
| 34 | 166 | 6 | 31 | 1.890447 | 1.890886 | 24 |
| 35 | 155 | 6 | 40 | 1.949775 | 1.950387 | 27 |
| 36 | 167 | 6 | 46 | 1.745957 | 1.745966 | 22 |
| 37 | 97 | 7 | 16 | 2.308140 | 2.309739 | 27 |
| 38 | 76 | 7 | 19 | 1.932611 | 1.932997 | 25 |
| 39 | 87 | 7 | 25 | 1.956910 | 1.957250 | 24 |
| 40 | 79 | 7 | 32 | 1.973552 | 1.973955 | 25 |
| 41 | 86 | 7 | 38 | 2.004601 | 2.004981 | 27 |
| 42 | 62 | 7 | 47 | 1.935202 | 1.936777 | 25 |
| 43 | 58 | 8 | 14 | 2.448370 | 2.450436 | 28 |
| 44 | 80 | 8 | 17 | 2.073681 | 2.073878 | 25 |
| 45 | 55 | 8 | 26 | 1.966793 | 1.966976 | 25 |
| 46 | 60 | 8 | 30 | 2.076026 | 2.076369 | 25 |
| 47 | 56 | 8 | 37 | 1.963184 | 1.963488 | 26 |
| 48 | 174 | 8 | 48 | 1.787092 | 1.787101 | 23 |
| 49 | 70 | 9 | 14 | 2.400293 | 2.402251 | 28 |
| 50 | 175 | 9 | 19 | 1.974493 | 1.974793 | 25 |
| 51 | 88 | 9 | 23 | 1.998690 | 1.999132 | 25 |
| 52 | 66 | 9 | 30 | 1.884376 | 1.884806 | 25 |
| 53 | 84 | 9 | 36 | 1.897304 | 1.897803 | 25 |
| 54 | 71 | 9 | 49 | 1.745515 | 1.745526 | 23 |
| 55 | 89 | 10 | 16 | 2.439649 | 2.441013 | 27 |
| 56 | 67 | 10 | 17 | 1.870459 | 1.870721 | 24 |
| 57 | 85 | 10 | 24 | 1.894122 | 1.894415 | 26 |
| 58 | 176 | 10 | 32 | 1.967245 | 1.967623 | 24 |
| 59 | 91 | 10 | 35 | 2.016165 | 2.016784 | 27 |
| 60 | 74 | 10 | 50 | 1.746821 | 1.746834 | 24 |
| 61 | 156 | 11 | 13 | 2.410677 | 2.412663 | 31 |
| 62 | 157 | 11 | 20 | 1.970676 | 1.971101 | 28 |
| 63 | 159 | 11 | 22 | 1.960401 | 1.960824 | 27 |
| 64 | 170 | 11 | 29 | 1.913451 | 1.914031 | 24 |
| 65 | 154 | 11 | 33 | 1.887463 | 1.887904 | 26 |
| 66 | 172 | 11 | 51 | 1.745512 | 1.745521 | 22 |
| 67 | 113 | 12 | 15 | 2.442800 | 2.444681 | 27 |
| 68 | 169 | 12 | 18 | 2.002968 | 2.003233 | 25 |
| 69 | 102 | 12 | 21 | 1.942515 | 1.942702 | 24 |
| 70 | 173 | 12 | 31 | 2.071341 | 2.071667 | 25 |
| 71 | 161 | 12 | 34 | 2.045071 | 2.045362 | 27 |
| 72 | 171 | 12 | 52 | 1.787185 | 1.787191 | 22 |
| 73 | 149 | 13 | 53 | 1.699083 | 1.699090 | 24 |
| 74 | 123 | 14 | 53 | 1.695338 | 1.695342 | 23 |
| 75 | 177 | 15 | 53 | 1.701603 | 1.701607 | 20 |
| 76 | 125 | 16 | 53 | 1.715354 | 1.715365 | 24 |
| 77 | 160 | 18 | 20 | 3.276862 | 3.282345 | 35 |
| 78 | 121 | 25 | 27 | 3.208975 | 3.214994 | 35 |
| 79 | 180 | 47 | 54 | 0.976062 | 0.976212 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 259375.62 |
| System | 457.41 |
| Elapsed | 261377.15 |
Report data
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