GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-2H-iso-2419698 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115192 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo4O39PW7 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -371.6635 | eV |
| Kinetic Energy | 403.3945 | eV |
| Coulomb (Steric+OrbInt) Energy | -76.1060 | eV |
| XC Energy | -379.3691 | eV |
| Solvation | -29.4966 | eV |
| Total Bonding Energy | -453.2408 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072605 |
| Orthogonalized Fragments: | 0.00043585063573 |
| SCF: | 0.00028620375328 |
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 |
|---|---|---|---|
| 0.06428124 | 0.69735611 | -1.57691510 | 1.72542715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.89552363 | 1.11423950 | -2.40923663 | 10.89143944 | 9.43241235 | 5.00408419 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.242640 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.111 | 41.314 | 221.714 | 312.138 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 133.876 | 135.654 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.477 | 220.439 | |
| G (kJ.mol-1 // kcal.mol-1) | -43550.4 // -10408.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.079996 | -2.556870 | 2.555425 |
| W | 2.438484 | -2.596768 | 0.000279 |
| W | 2.545417 | 2.538035 | -0.071950 |
| W | -2.580081 | -2.509079 | -0.097716 |
| W | -2.521317 | 0.123157 | 2.584986 |
| W | 2.532031 | -0.133788 | 2.537393 |
| W | 2.578639 | 0.087107 | -2.558549 |
| P | -0.087266 | -0.037496 | -0.016083 |
| Mo | 0.056046 | 2.510261 | -2.504407 |
| Mo | -0.113297 | 2.581868 | 2.556032 |
| Mo | -2.610310 | 2.489030 | 0.060931 |
| Mo | -2.490239 | -0.294765 | -2.713136 |
| O | 0.828350 | -0.949253 | 0.878139 |
| O | -1.021190 | -0.905321 | -0.892157 |
| O | 0.851032 | 0.854281 | -0.895153 |
| O | -0.928701 | 0.888602 | 0.928339 |
| O | -3.021640 | -1.117979 | 1.187105 |
| O | 3.051445 | -1.163577 | -1.151341 |
| O | -3.060917 | 1.207963 | -1.116314 |
| O | 3.031224 | 1.172546 | 1.181701 |
| O | 1.321081 | -1.242384 | -3.108452 |
| O | 1.158314 | 1.160355 | 2.984390 |
| O | -1.190246 | 1.153059 | -2.990999 |
| O | -1.173815 | -1.151824 | 3.070006 |
| O | -1.150344 | 3.056269 | -1.124924 |
| O | -1.226164 | -2.999412 | 1.246444 |
| O | 1.189661 | 3.054409 | 1.168730 |
| O | 1.161895 | -3.068892 | -1.185448 |
| O | 3.319585 | -1.494409 | 1.506023 |
| O | -3.430197 | -1.553669 | -1.523145 |
| O | 3.387527 | 1.486211 | -1.460868 |
| O | -3.395730 | 1.538380 | 1.589767 |
| O | 1.454610 | -1.487757 | 3.419258 |
| O | 1.503201 | 1.449034 | -3.373775 |
| O | -1.484249 | 1.506548 | 3.453690 |
| O | -1.729838 | -1.476417 | -3.735888 |
| O | -1.530624 | -3.594143 | -1.287199 |
| O | -1.471489 | 3.390599 | 1.543452 |
| O | 1.465686 | -3.399186 | 1.526628 |
| O | 1.513001 | 3.350163 | -1.498727 |
| O | -0.209521 | -3.753516 | 3.778237 |
| O | 3.838005 | -0.115859 | -3.736484 |
| O | -0.210118 | 3.702977 | -3.723726 |
| O | 0.226793 | 3.763389 | 3.769560 |
| O | 3.690377 | -3.789477 | -0.216480 |
| O | 3.758208 | 3.747235 | 0.202968 |
| O | -3.774154 | 3.749542 | -0.183316 |
| O | -3.849000 | -3.642927 | 0.241082 |
| O | -3.830544 | 0.259926 | -3.674491 |
| O | -3.730090 | -0.181866 | 3.793068 |
| O | 3.733300 | 0.161282 | 3.755780 |
| H | 1.085664 | -1.949720 | -2.430014 |
| H | -0.551593 | -3.370975 | -1.288175 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 77 |
| 3,+1 | 38 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.079996 | -2.556870 | 2.555425 | 0.4361414E+07 |
| 2 | 2.438484 | -2.596768 | 0.000279 | 0.4361415E+07 |
| 3 | 2.545417 | 2.538035 | -0.071950 | 0.4361414E+07 |
| 4 | -2.580081 | -2.509079 | -0.097716 | 0.4361414E+07 |
| 5 | -2.521317 | 0.123157 | 2.584986 | 0.4361414E+07 |
| 6 | 2.532031 | -0.133788 | 2.537393 | 0.4361414E+07 |
| 7 | 2.578639 | 0.087107 | -2.558549 | 0.4361415E+07 |
| 8 | -0.087266 | -0.037496 | -0.016083 | 0.2439528E+04 |
| 9 | 0.056046 | 2.510261 | -2.504407 | 0.1240649E+06 |
| 10 | -0.113297 | 2.581868 | 2.556032 | 0.1240649E+06 |
| 11 | -2.610310 | 2.489030 | 0.060931 | 0.1240649E+06 |
| 12 | -2.490239 | -0.294765 | -2.713136 | 0.1240648E+06 |
| 13 | 0.828350 | -0.949253 | 0.878139 | 0.3187798E+03 |
| 14 | -1.021190 | -0.905321 | -0.892157 | 0.3187859E+03 |
| 15 | 0.851032 | 0.854281 | -0.895153 | 0.3187859E+03 |
| 16 | -0.928701 | 0.888602 | 0.928339 | 0.3187807E+03 |
| 17 | -3.021640 | -1.117979 | 1.187105 | 0.3188729E+03 |
| 18 | 3.051445 | -1.163577 | -1.151341 | 0.3188515E+03 |
| 19 | -3.060917 | 1.207963 | -1.116314 | 0.3192102E+03 |
| 20 | 3.031224 | 1.172546 | 1.181701 | 0.3188685E+03 |
| 21 | 1.321081 | -1.242384 | -3.108452 | 0.3187371E+03 |
| 22 | 1.158314 | 1.160355 | 2.984390 | 0.3189425E+03 |
| 23 | -1.190246 | 1.153059 | -2.990999 | 0.3189830E+03 |
| 24 | -1.173815 | -1.151824 | 3.070006 | 0.3188746E+03 |
| 25 | -1.150344 | 3.056269 | -1.124924 | 0.3190074E+03 |
| 26 | -1.226164 | -2.999412 | 1.246444 | 0.3188737E+03 |
| 27 | 1.189661 | 3.054409 | 1.168730 | 0.3189336E+03 |
| 28 | 1.161895 | -3.068892 | -1.185448 | 0.3191269E+03 |
| 29 | 3.319585 | -1.494409 | 1.506023 | 0.3189833E+03 |
| 30 | -3.430197 | -1.553669 | -1.523145 | 0.3189829E+03 |
| 31 | 3.387527 | 1.486211 | -1.460868 | 0.3189543E+03 |
| 32 | -3.395730 | 1.538380 | 1.589767 | 0.3190100E+03 |
| 33 | 1.454610 | -1.487757 | 3.419258 | 0.3189415E+03 |
| 34 | 1.503201 | 1.449034 | -3.373775 | 0.3190087E+03 |
| 35 | -1.484249 | 1.506548 | 3.453690 | 0.3190119E+03 |
| 36 | -1.729838 | -1.476417 | -3.735888 | 0.3194625E+03 |
| 37 | -1.530624 | -3.594143 | -1.287199 | 0.3187344E+03 |
| 38 | -1.471489 | 3.390599 | 1.543452 | 0.3191214E+03 |
| 39 | 1.465686 | -3.399186 | 1.526628 | 0.3189372E+03 |
| 40 | 1.513001 | 3.350163 | -1.498727 | 0.3190165E+03 |
| 41 | -0.209521 | -3.753516 | 3.778237 | 0.3193339E+03 |
| 42 | 3.838005 | -0.115859 | -3.736484 | 0.3193234E+03 |
| 43 | -0.210118 | 3.702977 | -3.723726 | 0.3194774E+03 |
| 44 | 0.226793 | 3.763389 | 3.769560 | 0.3194628E+03 |
| 45 | 3.690377 | -3.789477 | -0.216480 | 0.3192983E+03 |
| 46 | 3.758208 | 3.747235 | 0.202968 | 0.3193376E+03 |
| 47 | -3.774154 | 3.749542 | -0.183316 | 0.3194433E+03 |
| 48 | -3.849000 | -3.642927 | 0.241082 | 0.3193393E+03 |
| 49 | -3.830544 | 0.259926 | -3.674491 | 0.3194194E+03 |
| 50 | -3.730090 | -0.181866 | 3.793068 | 0.3193357E+03 |
| 51 | 3.733300 | 0.161282 | 3.755780 | 0.3193255E+03 |
| 52 | 1.085664 | -1.949720 | -2.430014 | 0.4277156E+00 |
| 53 | -0.551593 | -3.370975 | -1.288175 | 0.4313918E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.726053 | -0.579475 | -1.764658 | 0.4150057E-01 | 0.1697622E+00 | 0.7017322E-01 | 0.2019276E+01 | 0.2877967E-01 | 0.4257689E-01 | -0.4271324E-01 | -0.1363492E-03 |
| 55 | -3.266286 | -3.122187 | 0.084532 | 0.2451858E+00 | 0.9075639E+00 | 0.3276847E+01 | 0.7292810E+01 | 0.1869076E-02 | 0.4270395E+00 | -0.6271879E+00 | -0.2001485E+00 |
| 58 | -2.969486 | 0.874746 | 2.042652 | 0.1442485E+00 | 0.5755149E+00 | 0.1115649E+01 | 0.4750527E+01 | 0.4360065E-01 | 0.2098358E+00 | -0.2757929E+00 | -0.6595707E-01 |
| 60 | -2.835456 | 1.802083 | -0.565865 | 0.1916186E+00 | 0.7716908E+00 | 0.2050623E+01 | 0.5687208E+01 | 0.3022407E-01 | 0.3114804E+00 | -0.4300381E+00 | -0.1185577E+00 |
| 63 | -3.003374 | 1.978449 | 0.868870 | 0.1278004E+00 | 0.4961350E+00 | 0.8287679E+00 | 0.4503675E+01 | 0.3493268E-01 | 0.1757905E+00 | -0.2275472E+00 | -0.5175670E-01 |
| 65 | -1.997179 | -3.069725 | -0.720732 | 0.1534660E+00 | 0.5770274E+00 | 0.1230311E+01 | 0.5253357E+01 | 0.1154511E+00 | 0.2224767E+00 | -0.3006965E+00 | -0.7821985E-01 |
| 67 | -1.856519 | -2.752691 | 0.615001 | 0.1298616E+00 | 0.5437869E+00 | 0.9351245E+00 | 0.4220064E+01 | 0.2050033E-01 | 0.1862484E+00 | -0.2365502E+00 | -0.5030173E-01 |
| 68 | -1.762977 | -1.668083 | -0.478780 | 0.4926055E-01 | 0.1955266E+00 | 0.9723882E-01 | 0.2332954E+01 | 0.1246224E-01 | 0.5159420E-01 | -0.5430675E-01 | -0.2712554E-02 |
| 71 | -1.738645 | 1.659162 | 0.486132 | 0.3709850E-01 | 0.1498017E+00 | 0.5183214E-01 | 0.1898265E+01 | 0.6613423E-02 | 0.3681543E-01 | -0.3618043E-01 | 0.6350018E-03 |
| 73 | 0.019783 | -3.267202 | -1.247412 | 0.3920052E-01 | 0.1142945E+00 | 0.6640929E-01 | 0.2727351E+01 | 0.2806359E-02 | 0.3203745E-01 | -0.3550129E-01 | -0.3463839E-02 |
| 76 | 0.233013 | -1.163699 | -1.872481 | 0.6001019E-02 | 0.2426523E-01 | 0.8819570E-03 | 0.5627778E+00 | 0.6987181E+00 | 0.4613203E-02 | -0.3160098E-02 | 0.1453106E-02 |
| 78 | -0.618022 | -2.775076 | 1.853159 | 0.1541359E+00 | 0.6510605E+00 | 0.1361830E+01 | 0.4689914E+01 | 0.2196010E-01 | 0.2357358E+00 | -0.3087066E+00 | -0.7297071E-01 |
| 81 | -0.076064 | -3.204126 | 3.216825 | 0.2453570E+00 | 0.8933730E+00 | 0.3237781E+01 | 0.7417277E+01 | 0.1586102E-02 | 0.4249953E+00 | -0.6266473E+00 | -0.2016520E+00 |
| 84 | -0.585053 | -1.805077 | 2.813554 | 0.1359640E+00 | 0.5667914E+00 | 0.1026129E+01 | 0.4370821E+01 | 0.1015758E-01 | 0.1976879E+00 | -0.2536779E+00 | -0.5599003E-01 |
| 85 | 0.817928 | -2.987514 | 1.995684 | 0.1507636E+00 | 0.5995710E+00 | 0.1222122E+01 | 0.4908323E+01 | 0.4877302E-01 | 0.2225489E+00 | -0.2952050E+00 | -0.7265610E-01 |
| 86 | 0.089835 | -1.969519 | -1.015655 | 0.7946465E-02 | 0.3119477E-01 | 0.1573964E-02 | 0.6990174E+00 | 0.5761732E+00 | 0.6107699E-02 | -0.4416705E-02 | 0.1690994E-02 |
| 88 | 0.810728 | -1.976621 | 2.996659 | 0.1418298E+00 | 0.5675286E+00 | 0.1077673E+01 | 0.4683510E+01 | 0.3348800E-01 | 0.2053392E+00 | -0.2687962E+00 | -0.6345702E-01 |
| 89 | 1.133832 | -2.308578 | -2.010814 | 0.4808038E-01 | 0.1278219E+00 | 0.9605389E-01 | 0.3427318E+01 | 0.1474719E-01 | 0.3955724E-01 | -0.4715901E-01 | -0.7601769E-02 |
| 95 | 1.746874 | -2.843786 | -0.633801 | 0.2036264E+00 | 0.7956775E+00 | 0.2293014E+01 | 0.6103790E+01 | 0.3857519E-02 | 0.3349733E+00 | -0.4710271E+00 | -0.1360539E+00 |
| 96 | 1.914389 | -3.002826 | 0.811729 | 0.1298217E+00 | 0.5106782E+00 | 0.8799713E+00 | 0.4491359E+01 | 0.2032042E-01 | 0.1806813E+00 | -0.2336931E+00 | -0.5301177E-01 |
| 97 | 1.601661 | -1.737709 | 0.431184 | 0.4003750E-01 | 0.1556545E+00 | 0.5772700E-01 | 0.2074419E+01 | 0.1180014E-01 | 0.3939626E-01 | -0.3987892E-01 | -0.4826521E-03 |
| 99 | 3.115160 | -3.242226 | -0.116772 | 0.2407197E+00 | 0.8765576E+00 | 0.3108652E+01 | 0.7322942E+01 | 0.1113882E-01 | 0.4135504E+00 | -0.6079615E+00 | -0.1944110E+00 |
| 100 | 2.811759 | -0.580645 | -1.806858 | 0.1400085E+00 | 0.5792083E+00 | 0.1083887E+01 | 0.4491266E+01 | 0.1556709E-01 | 0.2049255E+00 | -0.2650489E+00 | -0.6012343E-01 |
| 102 | 2.749714 | -1.829876 | -0.612223 | 0.1409844E+00 | 0.5829913E+00 | 0.1102470E+01 | 0.4514084E+01 | 0.1180088E-01 | 0.2068182E+00 | -0.2678886E+00 | -0.6107037E-01 |
| 103 | 2.886832 | -2.003673 | 0.794611 | 0.1056340E+00 | 0.4240920E+00 | 0.5626547E+00 | 0.3835536E+01 | 0.2768991E-02 | 0.1384578E+00 | -0.1708927E+00 | -0.3243483E-01 |
| 106 | -3.232325 | 3.162913 | -0.068859 | 0.2301834E+00 | 0.8266578E+00 | 0.2790511E+01 | 0.7206828E+01 | 0.8952769E-02 | 0.3860088E+00 | -0.5653532E+00 | -0.1793444E+00 |
| 107 | -3.013424 | -1.990435 | -0.860062 | 0.1529746E+00 | 0.6053666E+00 | 0.1263335E+01 | 0.4980737E+01 | 0.5818066E-01 | 0.2265266E+00 | -0.3017115E+00 | -0.7518494E-01 |
| 108 | -2.797286 | -1.766741 | 0.587489 | 0.1383076E+00 | 0.5810440E+00 | 0.1069799E+01 | 0.4386797E+01 | 0.1027443E-01 | 0.2030458E+00 | -0.2608305E+00 | -0.5778475E-01 |
| 109 | -2.967224 | -0.954214 | -2.071578 | 0.1255939E+00 | 0.4808549E+00 | 0.7946748E+00 | 0.4513844E+01 | 0.3082183E-01 | 0.1705802E+00 | -0.2209466E+00 | -0.5036643E-01 |
| 110 | -2.000191 | 2.942933 | 0.836829 | 0.9750194E-01 | 0.3864282E+00 | 0.4633470E+00 | 0.3683266E+01 | 0.9176403E-02 | 0.1237096E+00 | -0.1508122E+00 | -0.2710256E-01 |
| 112 | -1.799362 | -0.557604 | 2.825855 | 0.1480140E+00 | 0.6259995E+00 | 0.1247719E+01 | 0.4559082E+01 | 0.1543862E-01 | 0.2232492E+00 | -0.2899985E+00 | -0.6674933E-01 |
| 117 | -0.512063 | 1.703771 | 1.711235 | 0.3593056E-01 | 0.1480611E+00 | 0.4900775E-01 | 0.1820869E+01 | 0.3452353E-01 | 0.3591019E-01 | -0.3480509E-01 | 0.1105099E-02 |
| 118 | -0.835109 | 2.001920 | 3.010167 | 0.1287627E+00 | 0.5063219E+00 | 0.8490494E+00 | 0.4468581E+01 | 0.4007346E-01 | 0.1786595E+00 | -0.2307385E+00 | -0.5207903E-01 |
| 121 | -0.833441 | 2.991738 | 2.007471 | 0.1590227E+00 | 0.6221343E+00 | 0.1337608E+01 | 0.5170041E+01 | 0.6328319E-01 | 0.2377082E+00 | -0.3198829E+00 | -0.8217464E-01 |
| 123 | -0.584805 | 2.778078 | -1.770739 | 0.1419226E+00 | 0.5848481E+00 | 0.1092928E+01 | 0.4549771E+01 | 0.2085808E-01 | 0.2083466E+00 | -0.2704811E+00 | -0.6213453E-01 |
| 124 | 0.818267 | 1.939453 | -2.941042 | 0.1184921E+00 | 0.4669010E+00 | 0.7063676E+00 | 0.4218948E+01 | 0.3650805E-01 | 0.1598931E+00 | -0.2030610E+00 | -0.4316788E-01 |
| 125 | 0.442424 | -1.718381 | 1.682432 | 0.4231880E-01 | 0.1667631E+00 | 0.6660776E-01 | 0.2123580E+01 | 0.1424764E-01 | 0.4254948E-01 | -0.4340817E-01 | -0.8586918E-03 |
| 128 | 1.138886 | -1.790464 | -2.580223 | 0.3057380E+00 | -0.1525287E+01 | 0.5170813E+01 | -0.6268698E+01 | 0.3182667E-02 | 0.1441840E+00 | -0.6696897E+00 | -0.5255057E+00 |
| 132 | 1.663849 | 1.664718 | -0.475271 | 0.3483949E-01 | 0.1329066E+00 | 0.4007608E-01 | 0.1926872E+01 | 0.1319437E-01 | 0.3282170E-01 | -0.3241673E-01 | 0.4049670E-03 |
| 135 | 1.818099 | 2.795963 | 0.590983 | 0.1514781E+00 | 0.6382542E+00 | 0.1307461E+01 | 0.4647319E+01 | 0.1614917E-01 | 0.2299661E+00 | -0.3003687E+00 | -0.7040260E-01 |
| 136 | 1.984936 | 2.952369 | -0.830040 | 0.1440199E+00 | 0.5714652E+00 | 0.1108006E+01 | 0.4771563E+01 | 0.3244467E-01 | 0.2088601E+00 | -0.2748539E+00 | -0.6599383E-01 |
| 140 | 2.787893 | 1.806029 | 0.596416 | 0.1484163E+00 | 0.6260643E+00 | 0.1254330E+01 | 0.4579278E+01 | 0.1098711E-01 | 0.2237992E+00 | -0.2910822E+00 | -0.6728308E-01 |
| 141 | 2.976185 | 1.966602 | -0.810412 | 0.1450624E+00 | 0.5810819E+00 | 0.1135604E+01 | 0.4749347E+01 | 0.2674860E-01 | 0.2118370E+00 | -0.2784034E+00 | -0.6656649E-01 |
| 142 | -2.770552 | -0.537724 | 1.837234 | 0.1421078E+00 | 0.5939793E+00 | 0.1130607E+01 | 0.4489572E+01 | 0.9724003E-02 | 0.2101096E+00 | -0.2717243E+00 | -0.6161475E-01 |
| 143 | -3.207135 | 0.001969 | -3.225882 | 0.2258041E+00 | 0.8237972E+00 | 0.2713717E+01 | 0.7003996E+01 | 0.1897310E-01 | 0.3777109E+00 | -0.5494725E+00 | -0.1717616E+00 |
| 144 | -2.774838 | 0.487576 | -1.872801 | 0.5937989E-01 | 0.2492179E+00 | 0.1650792E+00 | 0.2499000E+01 | 0.7231795E-02 | 0.6748613E-01 | -0.7266778E-01 | -0.5181654E-02 |
| 145 | -1.958817 | 0.859936 | 3.029203 | 0.1456559E+00 | 0.5768131E+00 | 0.1131915E+01 | 0.4817165E+01 | 0.4056350E-01 | 0.2119107E+00 | -0.2796181E+00 | -0.6770740E-01 |
| 146 | -3.175115 | -0.041206 | 3.238292 | 0.2448272E+00 | 0.8956478E+00 | 0.3237128E+01 | 0.7371829E+01 | 0.8674616E-03 | 0.4243814E+00 | -0.6248508E+00 | -0.2004694E+00 |
| 148 | -2.082317 | -0.926495 | -3.258210 | 0.2266940E+00 | 0.8536376E+00 | 0.2797461E+01 | 0.6803614E+01 | 0.1594290E-01 | 0.3842655E+00 | -0.5551215E+00 | -0.1708561E+00 |
| 149 | -0.215061 | -1.327657 | -3.383382 | 0.5848952E-02 | 0.2330569E-01 | 0.1012992E-02 | 0.5614116E+00 | 0.7646516E-01 | 0.4429451E-02 | -0.3032481E-02 | 0.1396970E-02 |
| 151 | -0.601318 | 1.785939 | -2.744962 | 0.1425935E+00 | 0.6100234E+00 | 0.1143815E+01 | 0.4396424E+01 | 0.2580686E-01 | 0.2134173E+00 | -0.2743287E+00 | -0.6091144E-01 |
| 153 | -0.085260 | 3.147798 | -3.156376 | 0.2340341E+00 | 0.8422004E+00 | 0.2901077E+01 | 0.7272154E+01 | 0.1045186E-02 | 0.3955589E+00 | -0.5805676E+00 | -0.1850088E+00 |
| 154 | 0.067970 | 3.213343 | 3.204843 | 0.2333692E+00 | 0.8328790E+00 | 0.2865076E+01 | 0.7318753E+01 | 0.6095445E-02 | 0.3927980E+00 | -0.5773762E+00 | -0.1845782E+00 |
| 155 | 0.441768 | 1.650419 | -1.668105 | 0.4020136E-01 | 0.1639372E+00 | 0.6345405E-01 | 0.1983065E+01 | 0.8734023E-02 | 0.4086862E-01 | -0.4075294E-01 | 0.1156796E-03 |
| 156 | 0.556657 | 1.826864 | 2.763375 | 0.1273009E+00 | 0.5343474E+00 | 0.8777303E+00 | 0.4154401E+01 | 0.1207951E-01 | 0.1815535E+00 | -0.2295201E+00 | -0.4796661E-01 |
| 158 | 3.201809 | 3.192450 | 0.076442 | 0.2459478E+00 | 0.8848100E+00 | 0.3227903E+01 | 0.7519136E+01 | 0.1305360E-02 | 0.4246769E+00 | -0.6281514E+00 | -0.2034744E+00 |
| 160 | 0.824779 | 2.932406 | -1.961219 | 0.1287424E+00 | 0.5127760E+00 | 0.8576661E+00 | 0.4411178E+01 | 0.4438452E-01 | 0.1797104E+00 | -0.2312269E+00 | -0.5151643E-01 |
| 161 | 0.573497 | 2.812627 | 1.820685 | 0.1249394E+00 | 0.5217501E+00 | 0.8442095E+00 | 0.4123978E+01 | 0.1149985E-01 | 0.1766119E+00 | -0.2227863E+00 | -0.4617440E-01 |
| 162 | 1.681180 | 0.462935 | -1.695111 | 0.3536491E-01 | 0.1361088E+00 | 0.4196695E-01 | 0.1929070E+01 | 0.2684643E-01 | 0.3362494E-01 | -0.3322267E-01 | 0.4022607E-03 |
| 163 | 1.908994 | -0.629943 | -2.822884 | 0.1570170E+00 | 0.6008623E+00 | 0.1310265E+01 | 0.5241021E+01 | 0.1120633E+00 | 0.2313575E+00 | -0.3124995E+00 | -0.8114197E-01 |
| 164 | 1.947387 | -0.852666 | 2.989309 | 0.1425382E+00 | 0.5662003E+00 | 0.1084912E+01 | 0.4733641E+01 | 0.2935515E-01 | 0.2060413E+00 | -0.2705324E+00 | -0.6449118E-01 |
| 165 | 1.647495 | -0.534047 | 1.675093 | 0.3585345E-01 | 0.1382858E+00 | 0.4324291E-01 | 0.1942617E+01 | 0.4671595E-01 | 0.3424082E-01 | -0.3391018E-01 | 0.3306363E-03 |
| 166 | 1.795641 | 0.554142 | 2.758358 | 0.1405591E+00 | 0.5886756E+00 | 0.1101282E+01 | 0.4448038E+01 | 0.1225093E-01 | 0.2072147E+00 | -0.2672606E+00 | -0.6004585E-01 |
| 167 | -1.801831 | 0.466355 | -2.841509 | 0.1231688E+00 | 0.5085341E+00 | 0.8167159E+00 | 0.4131691E+01 | 0.1479753E-01 | 0.1723017E+00 | -0.2174700E+00 | -0.4516822E-01 |
| 168 | 2.781141 | 0.561018 | 1.812739 | 0.1368847E+00 | 0.5755503E+00 | 0.1052068E+01 | 0.4352991E+01 | 0.1256042E-01 | 0.2003153E+00 | -0.2567430E+00 | -0.5642771E-01 |
| 169 | 2.936446 | -0.860756 | 1.975217 | 0.1675339E+00 | 0.6627735E+00 | 0.1528963E+01 | 0.5293617E+01 | 0.4715660E-01 | 0.2566484E+00 | -0.3476035E+00 | -0.9095507E-01 |
| 170 | -1.691715 | 0.493301 | 1.719615 | 0.4426735E-01 | 0.1744000E+00 | 0.7419152E-01 | 0.2188799E+01 | 0.1210045E-01 | 0.4497193E-01 | -0.4634387E-01 | -0.1371942E-02 |
| 171 | -0.769304 | -3.418451 | -1.286550 | 0.3111329E+00 | -0.1604160E+01 | 0.5439141E+01 | -0.6136801E+01 | 0.1900159E-02 | 0.1428238E+00 | -0.6866877E+00 | -0.5438639E+00 |
| 172 | 0.281038 | -0.406838 | 0.345908 | 0.1965213E+00 | 0.6591900E+00 | 0.2058647E+01 | 0.6944143E+01 | 0.2082557E-02 | 0.3005946E+00 | -0.4363916E+00 | -0.1357971E+00 |
| 173 | 1.994597 | 0.812227 | -2.975475 | 0.1522252E+00 | 0.6027973E+00 | 0.1249650E+01 | 0.4961190E+01 | 0.4032406E-01 | 0.2250742E+00 | -0.2994491E+00 | -0.7437490E-01 |
| 174 | -0.427079 | 0.335805 | 0.367012 | 0.1981109E+00 | 0.6762191E+00 | 0.2121648E+01 | 0.6860771E+01 | 0.1430159E-02 | 0.3060108E+00 | -0.4429669E+00 | -0.1369561E+00 |
| 175 | 3.260032 | -0.022676 | -3.196076 | 0.2448266E+00 | 0.8808852E+00 | 0.3193913E+01 | 0.7495344E+01 | 0.2454776E-02 | 0.4219199E+00 | -0.6236186E+00 | -0.2016986E+00 |
| 176 | 3.182012 | 0.025365 | 3.196710 | 0.2448369E+00 | 0.8819931E+00 | 0.3198633E+01 | 0.7486452E+01 | 0.6217006E-02 | 0.4221238E+00 | -0.6237493E+00 | -0.2016255E+00 |
| 177 | -0.469975 | -0.387172 | -0.369708 | 0.2068871E+00 | 0.7642939E+00 | 0.2488035E+01 | 0.6524918E+01 | 0.3172785E-01 | 0.3351721E+00 | -0.4792708E+00 | -0.1440987E+00 |
| 178 | 0.291652 | 0.323558 | -0.371876 | 0.1994504E+00 | 0.6840259E+00 | 0.2168522E+01 | 0.6859074E+01 | 0.1133396E-02 | 0.3094953E+00 | -0.4479842E+00 | -0.1384888E+00 |
| 179 | 2.991734 | 0.828983 | -1.963483 | 0.1378764E+00 | 0.5627115E+00 | 0.1032934E+01 | 0.4506201E+01 | 0.2406009E-01 | 0.1994390E+00 | -0.2582002E+00 | -0.5876116E-01 |
| 180 | -1.834983 | 2.771662 | -0.562194 | 0.1244581E+00 | 0.5105339E+00 | 0.8245195E+00 | 0.4187552E+01 | 0.6590428E-02 | 0.1741676E+00 | -0.2207018E+00 | -0.4653414E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.781393 | 1.760239 | -1.729508 | 0.1127746E-01 | 0.5480316E-01 | 0.2061089E-02 | 0.7131152E+00 | -0.1292243E+01 | 0.1076223E-01 | -0.7823677E-02 | 0.2938556E-02 |
| 59 | 1.663837 | -0.571319 | -0.541907 | 0.8121041E-02 | 0.3360410E-01 | 0.8648010E-03 | 0.6728327E+00 | -0.1400869E+01 | 0.6542764E-02 | -0.4684503E-02 | 0.1858261E-02 |
| 61 | -0.641654 | -1.686928 | 0.549652 | 0.8955983E-02 | 0.3722499E-01 | 0.1093782E-02 | 0.7149911E+00 | -0.1433679E+01 | 0.7313146E-02 | -0.5320044E-02 | 0.1993102E-02 |
| 62 | -2.140990 | 1.328571 | 1.081026 | 0.2459300E-01 | 0.9622998E-01 | 0.1214492E-01 | 0.1489322E+01 | -0.3326175E+01 | 0.2200989E-01 | -0.1996228E-01 | 0.2047607E-02 |
| 64 | -2.003334 | 2.034389 | 2.057024 | 0.1223843E-01 | 0.5720533E-01 | 0.1987954E-02 | 0.7829241E+00 | -0.1182748E+01 | 0.1140037E-01 | -0.8499397E-02 | 0.2900968E-02 |
| 66 | -1.787168 | -1.723540 | 1.807904 | 0.1254474E-01 | 0.6315228E-01 | 0.2656760E-02 | 0.7390273E+00 | -0.1249116E+01 | 0.1247002E-01 | -0.9151962E-02 | 0.3318054E-02 |
| 69 | 0.023719 | -2.954143 | 0.094168 | 0.4595421E-02 | 0.1882782E-01 | 0.3653898E-03 | 0.4648956E+00 | -0.2027078E+01 | 0.3502677E-02 | -0.2298399E-02 | 0.1204278E-02 |
| 70 | -0.569209 | -0.559276 | 1.706387 | 0.8702760E-02 | 0.3633559E-01 | 0.1019858E-02 | 0.6983009E+00 | -0.1409850E+01 | 0.7113147E-02 | -0.5142397E-02 | 0.1970750E-02 |
| 72 | -1.724067 | -0.512634 | 0.570716 | 0.9874635E-02 | 0.4182305E-01 | 0.1408519E-02 | 0.7488575E+00 | -0.1456370E+01 | 0.8275487E-02 | -0.6095213E-02 | 0.2180275E-02 |
| 74 | -2.181538 | -1.074121 | -1.378637 | 0.2669780E-01 | 0.1085006E+00 | 0.1521118E-01 | 0.1514631E+01 | -0.3082005E+01 | 0.2493086E-01 | -0.2273658E-01 | 0.2194285E-02 |
| 75 | -0.219807 | -2.243155 | -1.064936 | 0.7486789E-02 | 0.3020559E-01 | 0.9450924E-03 | 0.6536599E+00 | -0.1919773E+01 | 0.5856940E-02 | -0.4162481E-02 | 0.1694458E-02 |
| 77 | -2.920725 | -0.191751 | -0.229223 | 0.4987529E-02 | 0.2056602E-01 | 0.3891908E-03 | 0.4878339E+00 | -0.1596463E+01 | 0.3845703E-02 | -0.2549902E-02 | 0.1295801E-02 |
| 82 | 1.208622 | -1.128649 | 2.112007 | 0.2396731E-01 | 0.9283286E-01 | 0.1174410E-01 | 0.1478916E+01 | -0.4122058E+01 | 0.2119264E-01 | -0.1917707E-01 | 0.2015571E-02 |
| 83 | 1.666972 | 0.500606 | 0.560626 | 0.7603114E-02 | 0.3115912E-01 | 0.7482789E-03 | 0.6501502E+00 | -0.1407525E+01 | 0.6037275E-02 | -0.4284770E-02 | 0.1752506E-02 |
| 87 | 1.958759 | -2.019529 | 2.017547 | 0.1256442E-01 | 0.5912151E-01 | 0.2122951E-02 | 0.7914770E+00 | -0.1182649E+01 | 0.1180331E-01 | -0.8826235E-02 | 0.2977071E-02 |
| 90 | 1.854594 | -1.792964 | -1.749024 | 0.1442143E-01 | 0.6856026E-01 | 0.3539390E-02 | 0.8587918E+00 | -0.1384078E+01 | 0.1388000E-01 | -0.1061994E-01 | 0.3260064E-02 |
| 91 | 1.216569 | -2.152386 | 1.080390 | 0.2577993E-01 | 0.1027407E+00 | 0.1471594E-01 | 0.1508946E+01 | -0.4898966E+01 | 0.2358304E-01 | -0.2148090E-01 | 0.2102135E-02 |
| 93 | 0.295300 | -1.522199 | -1.658760 | 0.5738033E-02 | 0.2306661E-01 | 0.5766022E-03 | 0.5494158E+00 | -0.2181445E+01 | 0.4372483E-02 | -0.2978314E-02 | 0.1394169E-02 |
| 98 | 2.051417 | -1.315916 | 1.061888 | 0.2460365E-01 | 0.9746892E-01 | 0.1318784E-01 | 0.1471452E+01 | -0.4757552E+01 | 0.2222069E-01 | -0.2007415E-01 | 0.2146541E-02 |
| 101 | 2.960317 | -0.061783 | 0.079414 | 0.5046217E-02 | 0.2061955E-01 | 0.5330012E-03 | 0.4961472E+00 | -0.7621025E+01 | 0.3862855E-02 | -0.2570823E-02 | 0.1292032E-02 |
| 104 | 0.511224 | 1.697696 | 0.556114 | 0.7621835E-02 | 0.3129293E-01 | 0.7603266E-03 | 0.6500292E+00 | -0.1415698E+01 | 0.6063044E-02 | -0.4302854E-02 | 0.1760189E-02 |
| 105 | -0.221826 | -0.394648 | -3.025717 | 0.3294133E-02 | 0.1295729E-01 | 0.1538753E-03 | 0.3878535E+00 | -0.1620336E+01 | 0.2368945E-02 | -0.1498568E-02 | 0.8703770E-03 |
| 111 | -0.343534 | -1.112230 | -2.569527 | 0.3664050E-02 | 0.1472682E-01 | 0.1506365E-03 | 0.4074804E+00 | -0.1292126E+01 | 0.2704506E-02 | -0.1727309E-02 | 0.9771976E-03 |
| 113 | -1.361920 | 2.114892 | 1.051270 | 0.2329200E-01 | 0.9110854E-01 | 0.1090138E-01 | 0.1436808E+01 | -0.3373813E+01 | 0.2063915E-01 | -0.1850117E-01 | 0.2137983E-02 |
| 114 | -0.608056 | 0.510480 | -1.671032 | 0.8783277E-02 | 0.3717987E-01 | 0.1127416E-02 | 0.6929994E+00 | -0.1470872E+01 | 0.7270214E-02 | -0.5245459E-02 | 0.2024755E-02 |
| 115 | -1.760157 | 0.543193 | -0.519510 | 0.8777160E-02 | 0.3642565E-01 | 0.1114665E-02 | 0.7065277E+00 | -0.1507779E+01 | 0.7143264E-02 | -0.5180115E-02 | 0.1963149E-02 |
| 119 | -0.580522 | 1.682983 | -0.515367 | 0.8419642E-02 | 0.3450400E-01 | 0.9454386E-03 | 0.6959313E+00 | -0.1439235E+01 | 0.6751185E-02 | -0.4876369E-02 | 0.1874816E-02 |
| 120 | -0.145961 | 2.980755 | 0.185449 | 0.5117167E-02 | 0.2116149E-01 | 0.4962042E-03 | 0.4948228E+00 | -0.2502819E+01 | 0.3963214E-02 | -0.2636056E-02 | 0.1327158E-02 |
| 126 | 0.512627 | 0.493674 | 1.680049 | 0.8392387E-02 | 0.3516463E-01 | 0.9746881E-03 | 0.6791770E+00 | -0.1432012E+01 | 0.6855896E-02 | -0.4920636E-02 | 0.1935260E-02 |
| 127 | 0.368627 | -1.765420 | -0.674391 | 0.7291948E-02 | 0.2994472E-01 | 0.8624312E-03 | 0.6310040E+00 | -0.1745225E+01 | 0.5778088E-02 | -0.4069997E-02 | 0.1708092E-02 |
| 130 | 0.439573 | -0.778059 | -1.764050 | 0.5616633E-02 | 0.2323292E-01 | 0.5177231E-03 | 0.5263841E+00 | -0.1742794E+01 | 0.4381713E-02 | -0.2955197E-02 | 0.1426517E-02 |
| 131 | 2.009373 | 1.982355 | -2.009581 | 0.1240803E-01 | 0.5891022E-01 | 0.2121740E-02 | 0.7779061E+00 | -0.1185128E+01 | 0.1172781E-01 | -0.8728070E-02 | 0.2999743E-02 |
| 133 | 1.189703 | 2.077631 | -1.145753 | 0.2386243E-01 | 0.9513247E-01 | 0.1301033E-01 | 0.1432657E+01 | -0.7469318E+01 | 0.2153425E-01 | -0.1928539E-01 | 0.2248865E-02 |
| 134 | 1.759374 | 1.779187 | 1.753642 | 0.1230046E-01 | 0.6165946E-01 | 0.2539057E-02 | 0.7325140E+00 | -0.1255858E+01 | 0.1215851E-01 | -0.8902156E-02 | 0.3256354E-02 |
| 138 | 2.088482 | 1.148940 | -1.168960 | 0.2309704E-01 | 0.9157293E-01 | 0.1186996E-01 | 0.1409635E+01 | -0.6168246E+01 | 0.2064067E-01 | -0.1838811E-01 | 0.2252561E-02 |
| 147 | -0.110876 | 0.109485 | 2.937542 | 0.5221014E-02 | 0.2147417E-01 | 0.5536443E-03 | 0.5042218E+00 | -0.4684348E+01 | 0.4030184E-02 | -0.2691826E-02 | 0.1338358E-02 |
| 152 | -1.056228 | 1.326625 | 2.150957 | 0.2378518E-01 | 0.9293050E-01 | 0.1112932E-01 | 0.1458699E+01 | -0.3125934E+01 | 0.2113665E-01 | -0.1904067E-01 | 0.2095975E-02 |
| 157 | 1.110138 | 1.192490 | -2.109562 | 0.2434125E-01 | 0.9853735E-01 | 0.1397377E-01 | 0.1429718E+01 | -0.7641556E+01 | 0.2229292E-01 | -0.1995150E-01 | 0.2341418E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.832834 | 1.859646 | 1.870701 | 0.1188178E-01 | 0.5373589E-01 | 0.1133261E-02 | 0.7933856E+00 | -0.6087913E+00 | 0.1073237E-01 | -0.8030765E-02 | 0.2701604E-02 |
| 79 | -0.104981 | -2.400281 | -0.071235 | 0.4027268E-02 | 0.1660509E-01 | 0.1226870E-03 | 0.4230480E+00 | -0.2099591E+00 | 0.3060212E-02 | -0.1969153E-02 | 0.1091059E-02 |
| 80 | -1.133677 | -1.113527 | 1.164398 | 0.5234727E-02 | 0.2170898E-01 | 0.1689398E-03 | 0.5009532E+00 | -0.1468840E+00 | 0.4071296E-02 | -0.2715347E-02 | 0.1355949E-02 |
| 92 | 1.080894 | 1.100711 | 1.077378 | 0.4533440E-02 | 0.1856439E-01 | 0.1266035E-03 | 0.4609413E+00 | -0.2394711E+00 | 0.3450610E-02 | -0.2260123E-02 | 0.1190487E-02 |
| 94 | 1.783494 | -1.847028 | 1.833187 | 0.1219761E-01 | 0.5571277E-01 | 0.1219959E-02 | 0.7994344E+00 | -0.6123137E+00 | 0.1114124E-01 | -0.8354289E-02 | 0.2786952E-02 |
| 116 | -0.013351 | 2.321726 | 0.051427 | 0.4238757E-02 | 0.1749216E-01 | 0.1368288E-03 | 0.4373549E+00 | -0.3825027E+00 | 0.3234122E-02 | -0.2095204E-02 | 0.1138918E-02 |
| 122 | -2.422539 | 0.032081 | 0.003024 | 0.4661695E-02 | 0.1945262E-01 | 0.1974513E-03 | 0.4608306E+00 | -0.4786186E+00 | 0.3615619E-02 | -0.2368082E-02 | 0.1247537E-02 |
| 129 | 0.944707 | -1.141985 | -1.226709 | 0.4246515E-02 | 0.1750215E-01 | 0.1355115E-03 | 0.4384394E+00 | -0.4851987E+00 | 0.3236759E-02 | -0.2097982E-02 | 0.1138778E-02 |
| 137 | 1.805423 | 1.783006 | -1.806153 | 0.1187956E-01 | 0.5414157E-01 | 0.1099413E-02 | 0.7871961E+00 | -0.5714256E+00 | 0.1079943E-01 | -0.8063468E-02 | 0.2735963E-02 |
| 139 | 2.302550 | -0.022975 | 0.033875 | 0.4142247E-02 | 0.1717057E-01 | 0.1290222E-03 | 0.4287676E+00 | -0.2881015E+00 | 0.3168518E-02 | -0.2044396E-02 | 0.1124123E-02 |
| 150 | -0.003046 | -0.019843 | 2.340789 | 0.4484294E-02 | 0.1861212E-01 | 0.1607168E-03 | 0.4514825E+00 | -0.2912316E+00 | 0.3452146E-02 | -0.2251264E-02 | 0.1200883E-02 |
| 159 | -1.176324 | 1.108374 | -1.108335 | 0.4859577E-02 | 0.1978855E-01 | 0.1421912E-03 | 0.4855081E+00 | -0.2484030E+00 | 0.3698405E-02 | -0.2449671E-02 | 0.1248733E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 125 | 1 | 13 | 2.440851 | 2.441949 | 27 |
| 2 | 84 | 1 | 24 | 1.952176 | 1.952568 | 27 |
| 3 | 78 | 1 | 26 | 1.901402 | 1.901883 | 27 |
| 4 | 88 | 1 | 33 | 1.943907 | 1.944543 | 25 |
| 5 | 85 | 1 | 39 | 1.920432 | 1.921066 | 26 |
| 6 | 81 | 1 | 41 | 1.735238 | 1.735240 | 21 |
| 7 | 172 | 2 | 13 | 1.571397 | 1.571437 | 21 |
| 8 | 177 | 2 | 14 | 1.546880 | 1.546973 | 21 |
| 9 | 178 | 2 | 15 | 1.564747 | 1.564789 | 21 |
| 10 | 174 | 2 | 16 | 1.567674 | 1.567687 | 19 |
| 11 | 155 | 3 | 15 | 2.442125 | 2.443219 | 27 |
| 12 | 151 | 3 | 23 | 1.905785 | 1.906314 | 27 |
| 13 | 123 | 3 | 25 | 1.912191 | 1.912841 | 23 |
| 14 | 124 | 3 | 34 | 1.994057 | 1.994927 | 24 |
| 15 | 160 | 3 | 40 | 1.959475 | 1.960277 | 23 |
| 16 | 153 | 3 | 43 | 1.726311 | 1.726324 | 22 |
| 17 | 117 | 4 | 16 | 2.486246 | 2.487336 | 29 |
| 18 | 156 | 4 | 22 | 1.954785 | 1.955404 | 23 |
| 19 | 161 | 4 | 27 | 1.961021 | 1.961576 | 25 |
| 20 | 118 | 4 | 35 | 1.960004 | 1.960714 | 23 |
| 21 | 121 | 4 | 38 | 1.877246 | 1.877899 | 23 |
| 22 | 154 | 4 | 44 | 1.727514 | 1.727527 | 23 |
| 23 | 97 | 5 | 13 | 2.465254 | 2.466272 | 29 |
| 24 | 102 | 5 | 18 | 1.938037 | 1.938418 | 25 |
| 25 | 95 | 5 | 28 | 1.805140 | 1.805273 | 23 |
| 26 | 103 | 5 | 29 | 2.063685 | 2.064231 | 25 |
| 27 | 96 | 5 | 39 | 1.979886 | 1.980494 | 25 |
| 28 | 99 | 5 | 45 | 1.742634 | 1.742655 | 23 |
| 29 | 132 | 6 | 15 | 2.526585 | 2.527657 | 29 |
| 30 | 140 | 6 | 20 | 1.916301 | 1.916683 | 23 |
| 31 | 135 | 6 | 27 | 1.908928 | 1.909418 | 26 |
| 32 | 141 | 6 | 31 | 1.935090 | 1.935655 | 23 |
| 33 | 136 | 6 | 40 | 1.939363 | 1.939971 | 26 |
| 34 | 158 | 6 | 46 | 1.734533 | 1.734535 | 20 |
| 35 | 71 | 7 | 16 | 2.478220 | 2.479216 | 29 |
| 36 | 60 | 7 | 19 | 1.797243 | 1.797613 | 22 |
| 37 | 180 | 7 | 25 | 1.964564 | 1.965069 | 23 |
| 38 | 63 | 7 | 32 | 1.964169 | 1.964910 | 23 |
| 39 | 110 | 7 | 38 | 2.075478 | 2.076266 | 27 |
| 40 | 106 | 7 | 47 | 1.732940 | 1.732964 | 22 |
| 41 | 68 | 8 | 14 | 2.373461 | 2.375055 | 28 |
| 42 | 108 | 8 | 17 | 1.944453 | 1.944907 | 23 |
| 43 | 67 | 8 | 26 | 1.969843 | 1.970272 | 25 |
| 44 | 107 | 8 | 30 | 1.915034 | 1.915666 | 23 |
| 45 | 65 | 8 | 37 | 1.921872 | 1.923138 | 23 |
| 46 | 55 | 8 | 48 | 1.735093 | 1.735102 | 21 |
| 47 | 54 | 9 | 14 | 2.418026 | 2.419616 | 27 |
| 48 | 144 | 9 | 19 | 2.265768 | 2.266270 | 27 |
| 49 | 167 | 9 | 23 | 1.965549 | 1.966136 | 25 |
| 50 | 109 | 9 | 30 | 1.970898 | 1.971677 | 26 |
| 51 | 148 | 9 | 36 | 1.737968 | 1.738001 | 24 |
| 52 | 143 | 9 | 49 | 1.740201 | 1.740237 | 23 |
| 53 | 170 | 10 | 16 | 2.422150 | 2.423306 | 27 |
| 54 | 142 | 10 | 17 | 1.935152 | 1.935566 | 23 |
| 55 | 112 | 10 | 24 | 1.917442 | 1.917922 | 25 |
| 56 | 58 | 10 | 32 | 1.938534 | 1.939165 | 25 |
| 57 | 145 | 10 | 35 | 1.934923 | 1.935528 | 26 |
| 58 | 146 | 10 | 50 | 1.735981 | 1.735984 | 20 |
| 59 | 165 | 11 | 13 | 2.514088 | 2.515110 | 29 |
| 60 | 168 | 11 | 20 | 1.947718 | 1.948131 | 24 |
| 61 | 166 | 11 | 22 | 1.939513 | 1.940008 | 25 |
| 62 | 169 | 11 | 29 | 1.880227 | 1.880741 | 25 |
| 63 | 164 | 11 | 33 | 1.942100 | 1.942683 | 27 |
| 64 | 176 | 11 | 51 | 1.736254 | 1.736259 | 21 |
| 65 | 162 | 12 | 15 | 2.517949 | 2.518925 | 29 |
| 66 | 100 | 12 | 18 | 1.941131 | 1.941644 | 25 |
| 67 | 163 | 12 | 21 | 1.910862 | 1.912136 | 26 |
| 68 | 179 | 12 | 31 | 1.953637 | 1.954196 | 23 |
| 69 | 173 | 12 | 34 | 1.917291 | 1.917845 | 23 |
| 70 | 175 | 12 | 42 | 1.736297 | 1.736299 | 20 |
| 71 | 76 | 14 | 21 | 3.242193 | 3.288008 | 35 |
| 72 | 86 | 14 | 28 | 3.087543 | 3.089361 | 33 |
| 73 | 149 | 21 | 36 | 3.123548 | 3.126698 | 33 |
| 74 | 128 | 21 | 52 | 1.007980 | 1.008073 | 18 |
| 75 | 89 | 28 | 52 | 1.675501 | 1.680092 | 23 |
| 76 | 73 | 28 | 53 | 1.742942 | 1.743905 | 25 |
| 77 | 171 | 37 | 53 | 1.004144 | 1.004267 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 56518.02 |
| System | 450.26 |
| Elapsed | 57976.28 |
Report data
This HTML file
