GENERAL INFO
| Title: | /Mo Mo06O27-12H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115558 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H12Mo6O27 |
| 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: | -6 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -199.6917 | eV |
| Kinetic Energy | -33.9692 | eV |
| Coulomb (Steric+OrbInt) Energy | 219.6699 | eV |
| XC Energy | -258.8316 | eV |
| Solvation | -49.0064 | eV |
| Total Bonding Energy | -321.8290 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029966 |
| Orthogonalized Fragments: | 0.00020311592494 |
| SCF: | 0.00014781957316 |
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 |
|---|---|---|---|
| -101.53693616 | 116.89094536 | 81.95106006 | 175.18338608 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.47940106 | 439.73110258 | 224.86257873 | -211.81722425 | -340.36379485 | 214.29662531 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.615017 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.674 | 38.338 | 167.123 | 252.135 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 157.312 | 159.089 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 157.962 | 163.924 | |
| G (kJ.mol-1 // kcal.mol-1) | -30698.2 // -7337 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 2.255103 | -2.827990 | -4.186559 |
| O | 5.254359 | -4.495265 | -2.244903 |
| O | 2.114816 | -5.238222 | -4.357787 |
| O | 3.252607 | -7.587297 | -4.819863 |
| O | 0.544444 | -6.025563 | -2.380496 |
| O | 0.346948 | -7.693831 | -4.629307 |
| O | 2.017222 | -8.534009 | -2.542798 |
| O | 3.425819 | -6.065165 | -2.501094 |
| O | 4.534146 | -4.224990 | -4.817515 |
| O | 2.099583 | -4.114202 | -1.593788 |
| O | 2.910800 | -3.392633 | -6.730004 |
| O | 0.141147 | -2.248347 | -5.966983 |
| O | 0.702038 | -4.896246 | -6.678612 |
| O | 7.910259 | -3.296245 | -1.389494 |
| O | 6.485656 | -6.296573 | -0.428007 |
| O | -0.485054 | -4.169093 | -4.069108 |
| O | 4.003177 | -2.429354 | -2.544642 |
| O | 6.517601 | -2.626256 | -3.782482 |
| O | 6.331294 | -0.982915 | -1.569377 |
| O | 1.393216 | -1.376706 | -2.108198 |
| O | 3.371953 | 0.481105 | -2.146624 |
| O | 4.291357 | -8.019495 | -0.220837 |
| O | 4.599799 | -0.744251 | -4.505790 |
| O | 2.020962 | -0.005049 | -4.577650 |
| O | 5.554178 | -7.494623 | -2.751072 |
| O | 5.400118 | -3.041632 | 0.012677 |
| O | 3.849510 | -5.252113 | 0.033365 |
| H | 0.915743 | -1.996050 | -2.699613 |
| H | 1.119633 | -5.247123 | -2.007993 |
| H | 5.928413 | -3.293291 | -4.228322 |
| H | 1.880077 | -3.151688 | -1.532156 |
| H | 3.606468 | -3.678148 | -6.041906 |
| H | 2.783841 | -4.185525 | -7.290693 |
| H | 3.134468 | -4.792253 | -0.534603 |
| H | 4.851139 | -3.888280 | 0.016354 |
| H | -0.146559 | -4.913386 | -3.465460 |
| H | 5.297587 | -1.385212 | -4.178875 |
| H | 4.817226 | -7.448749 | -3.409730 |
| H | 3.448073 | -6.714060 | -5.221880 |
| Mo | 2.995518 | -0.783094 | -3.319028 |
| Mo | 3.566729 | -4.229006 | -3.274158 |
| Mo | 0.905454 | -3.716320 | -5.352338 |
| Mo | 1.668842 | -7.156776 | -3.594141 |
| Mo | 4.869388 | -6.589087 | -1.080852 |
| Mo | 6.265360 | -2.745518 | -1.739965 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,+3 | 2 |
| 3,-1 | 62 |
| 3,+1 | 20 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.255103 | -2.827990 | -4.186559 | 0.3190872E+03 |
| 2 | 5.254359 | -4.495265 | -2.244903 | 0.3191029E+03 |
| 3 | 2.114816 | -5.238222 | -4.357787 | 0.3190229E+03 |
| 4 | 3.252607 | -7.587297 | -4.819863 | 0.3188145E+03 |
| 5 | 0.544444 | -6.025563 | -2.380496 | 0.3187963E+03 |
| 6 | 0.346948 | -7.693831 | -4.629307 | 0.3193715E+03 |
| 7 | 2.017222 | -8.534009 | -2.542798 | 0.3193842E+03 |
| 8 | 3.425819 | -6.065165 | -2.501094 | 0.3190737E+03 |
| 9 | 4.534146 | -4.224990 | -4.817515 | 0.3192725E+03 |
| 10 | 2.099583 | -4.114202 | -1.593788 | 0.3187357E+03 |
| 11 | 2.910800 | -3.392633 | -6.730004 | 0.3186370E+03 |
| 12 | 0.141147 | -2.248347 | -5.966983 | 0.3193939E+03 |
| 13 | 0.702038 | -4.896246 | -6.678612 | 0.3193269E+03 |
| 14 | 7.910259 | -3.296245 | -1.389494 | 0.3193319E+03 |
| 15 | 6.485656 | -6.296573 | -0.428007 | 0.3193806E+03 |
| 16 | -0.485054 | -4.169093 | -4.069108 | 0.3188044E+03 |
| 17 | 4.003177 | -2.429354 | -2.544642 | 0.3191084E+03 |
| 18 | 6.517601 | -2.626256 | -3.782482 | 0.3187551E+03 |
| 19 | 6.331294 | -0.982915 | -1.569377 | 0.3193675E+03 |
| 20 | 1.393216 | -1.376706 | -2.108198 | 0.3188129E+03 |
| 21 | 3.371953 | 0.481105 | -2.146624 | 0.3193552E+03 |
| 22 | 4.291357 | -8.019495 | -0.220837 | 0.3193474E+03 |
| 23 | 4.599799 | -0.744251 | -4.505790 | 0.3187765E+03 |
| 24 | 2.020962 | -0.005049 | -4.577650 | 0.3193666E+03 |
| 25 | 5.554178 | -7.494623 | -2.751072 | 0.3187753E+03 |
| 26 | 5.400118 | -3.041632 | 0.012677 | 0.3187631E+03 |
| 27 | 3.849510 | -5.252113 | 0.033365 | 0.3187664E+03 |
| 28 | 0.915743 | -1.996050 | -2.699613 | 0.4738538E+00 |
| 29 | 1.119633 | -5.247123 | -2.007993 | 0.4054309E+00 |
| 30 | 5.928413 | -3.293291 | -4.228322 | 0.4514128E+00 |
| 31 | 1.880077 | -3.151688 | -1.532156 | 0.4574445E+00 |
| 32 | 3.606468 | -3.678148 | -6.041906 | 0.4204767E+00 |
| 33 | 2.783841 | -4.185525 | -7.290693 | 0.4708085E+00 |
| 34 | 3.134468 | -4.792253 | -0.534603 | 0.4185873E+00 |
| 35 | 4.851139 | -3.888280 | 0.016354 | 0.4329032E+00 |
| 36 | -0.146559 | -4.913386 | -3.465460 | 0.4240878E+00 |
| 37 | 5.297587 | -1.385212 | -4.178875 | 0.4411275E+00 |
| 38 | 4.817226 | -7.448749 | -3.409730 | 0.4560405E+00 |
| 39 | 3.448073 | -6.714060 | -5.221880 | 0.4707102E+00 |
| 40 | 2.995518 | -0.783094 | -3.319028 | 0.1242819E+06 |
| 41 | 3.566729 | -4.229006 | -3.274158 | 0.1242811E+06 |
| 42 | 0.905454 | -3.716320 | -5.352338 | 0.1242818E+06 |
| 43 | 1.668842 | -7.156776 | -3.594141 | 0.1242820E+06 |
| 44 | 4.869388 | -6.589087 | -1.080852 | 0.1242820E+06 |
| 45 | 6.265360 | -2.745518 | -1.739965 | 0.1242820E+06 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | 1.990552 | -5.277761 | -2.723273 | 0.1156812E-01 | 0.5136101E-01 | 0.1118524E-02 | 0.7938727E+00 | -0.6742494E+00 | 0.1025909E-01 | -0.7677926E-02 | 0.2581163E-02 |
| 105 | 2.296726 | -2.714644 | -2.545307 | 0.9707180E-02 | 0.4219471E-01 | 0.7170784E-03 | 0.7214013E+00 | -0.6737124E+00 | 0.8300757E-02 | -0.6052836E-02 | 0.2247921E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | 0.085597 | -5.278372 | -3.118463 | 0.4805151E-01 | 0.1180969E+00 | 0.9071083E-01 | 0.3705838E+01 | 0.8849701E-02 | 0.3791815E-01 | -0.4631207E-01 | -0.8393922E-02 |
| 48 | 0.961814 | -7.442713 | -4.148588 | 0.2105741E+00 | 0.8585246E+00 | 0.2538738E+01 | 0.5982306E+01 | 0.1646358E-01 | 0.3570856E+00 | -0.4995401E+00 | -0.1424545E+00 |
| 50 | 1.707134 | -2.543243 | -1.760927 | 0.2859274E-01 | 0.9220827E-01 | 0.3004350E-01 | 0.1998034E+01 | 0.7956934E-01 | 0.2304451E-01 | -0.2303696E-01 | 0.7553633E-05 |
| 53 | 1.132349 | -1.198797 | -5.222236 | 0.5286252E-02 | 0.1946458E-01 | 0.6623723E-03 | 0.5679122E+00 | 0.5286327E+00 | 0.3704688E-02 | -0.2543230E-02 | 0.1161458E-02 |
| 55 | 2.799408 | -4.759981 | -3.830846 | 0.1030887E+00 | 0.3612585E+00 | 0.4704980E+00 | 0.4323279E+01 | 0.6953992E-01 | 0.1252857E+00 | -0.1602567E+00 | -0.3497102E-01 |
| 59 | 2.204915 | -4.039745 | -4.255089 | 0.3808513E-01 | 0.1563108E+00 | 0.3842761E-01 | 0.1900567E+01 | 0.2015263E+02 | 0.3843010E-01 | -0.3778250E-01 | 0.6476015E-03 |
| 61 | 2.811351 | -4.562978 | -0.872132 | 0.5649292E-01 | 0.1282574E+00 | 0.1317114E+00 | 0.4468765E+01 | 0.5082186E-01 | 0.4525757E-01 | -0.5845079E-01 | -0.1319322E-01 |
| 62 | 2.797220 | -4.152776 | -2.412038 | 0.6986834E-01 | 0.2680652E+00 | 0.2113423E+00 | 0.3046773E+01 | 0.5438128E-01 | 0.7870811E-01 | -0.9039992E-01 | -0.1169181E-01 |
| 63 | 2.576070 | -6.588024 | -3.027211 | 0.5174360E-01 | 0.2128595E+00 | 0.1148811E+00 | 0.2326026E+01 | 0.7029306E-02 | 0.5610644E-01 | -0.5899801E-01 | -0.2891571E-02 |
| 66 | 3.516591 | -1.659383 | -2.930385 | 0.9840663E-01 | 0.3912627E+00 | 0.4767163E+00 | 0.3694185E+01 | 0.4302380E-01 | 0.1254353E+00 | -0.1530550E+00 | -0.2761964E-01 |
| 67 | 3.848409 | -0.783520 | -3.929441 | 0.1203829E+00 | 0.4706352E+00 | 0.7387118E+00 | 0.4297377E+01 | 0.1261027E+00 | 0.1627099E+00 | -0.2077610E+00 | -0.4505111E-01 |
| 68 | 4.120126 | -6.301407 | -1.827195 | 0.9612606E-01 | 0.3725721E+00 | 0.4425141E+00 | 0.3730824E+01 | 0.3663277E-01 | 0.1200121E+00 | -0.1468811E+00 | -0.2686903E-01 |
| 70 | 5.060430 | -5.504300 | -1.677558 | 0.4213241E-01 | 0.1712870E+00 | 0.6976501E-01 | 0.2052340E+01 | 0.4999011E-01 | 0.4319529E-01 | -0.4356884E-01 | -0.3735487E-03 |
| 71 | 4.321779 | -5.878666 | -0.518884 | 0.1150275E+00 | 0.4370774E+00 | 0.6508720E+00 | 0.4289344E+01 | 0.8134598E-01 | 0.1509619E+00 | -0.1926544E+00 | -0.4169252E-01 |
| 73 | 4.813000 | -0.411971 | -1.962020 | 0.4655443E-02 | 0.1656118E-01 | 0.4360527E-03 | 0.5400785E+00 | 0.1108213E+01 | 0.3132878E-02 | -0.2125460E-02 | 0.1007418E-02 |
| 74 | 5.435246 | -3.596006 | -4.403414 | 0.3874328E-01 | 0.1158144E+00 | 0.6073842E-01 | 0.2639437E+01 | 0.4693134E-01 | 0.3203926E-01 | -0.3512493E-01 | -0.3085668E-02 |
| 76 | 5.720078 | -3.652390 | -2.010017 | 0.9795800E-01 | 0.3878553E+00 | 0.4687543E+00 | 0.3698366E+01 | 0.3956172E-01 | 0.1244105E+00 | -0.1518572E+00 | -0.2744668E-01 |
| 78 | 6.374194 | -2.703275 | -2.811906 | 0.1035949E+00 | 0.3945131E+00 | 0.5151735E+00 | 0.3991315E+01 | 0.8228824E-01 | 0.1313616E+00 | -0.1640949E+00 | -0.3273333E-01 |
| 79 | 5.795000 | -2.922615 | -0.829291 | 0.1257683E+00 | 0.4891309E+00 | 0.8115867E+00 | 0.4447749E+01 | 0.1078888E+00 | 0.1721689E+00 | -0.2220552E+00 | -0.4988623E-01 |
| 80 | 3.177215 | -8.155278 | -1.458916 | 0.5150219E-02 | 0.1820055E-01 | 0.5801999E-03 | 0.5815291E+00 | 0.5833901E+00 | 0.3474431E-02 | -0.2398725E-02 | 0.1075706E-02 |
| 81 | 1.097349 | -6.545681 | -2.955371 | 0.1188727E+00 | 0.4478028E+00 | 0.6949275E+00 | 0.4422454E+01 | 0.7877133E-01 | 0.1571499E+00 | -0.2023492E+00 | -0.4519924E-01 |
| 82 | 1.628724 | -3.254319 | -4.745931 | 0.1215721E+00 | 0.4749116E+00 | 0.7409602E+00 | 0.4329027E+01 | 0.8532902E-01 | 0.1648146E+00 | -0.2109014E+00 | -0.4608674E-01 |
| 83 | 2.878469 | -3.500618 | -3.749852 | 0.9113506E-01 | 0.3192539E+00 | 0.3566682E+00 | 0.3983695E+01 | 0.5384049E-01 | 0.1062011E+00 | -0.1325887E+00 | -0.2638760E-01 |
| 84 | 1.929214 | -3.370533 | -1.545239 | 0.3289651E+00 | -0.1654394E+01 | 0.5924023E+01 | -0.6529659E+01 | 0.1053101E-02 | 0.1743772E+00 | -0.7623531E+00 | -0.5879759E+00 |
| 85 | 1.935975 | -3.564393 | -6.051350 | 0.4029076E-01 | 0.1565944E+00 | 0.5989303E-01 | 0.2083752E+01 | 0.1109256E+00 | 0.3969507E-01 | -0.4024153E-01 | -0.5464621E-03 |
| 86 | 2.501425 | -7.358292 | -4.239273 | 0.1077114E+00 | 0.3973340E+00 | 0.5491474E+00 | 0.4228895E+01 | 0.1033050E+00 | 0.1362341E+00 | -0.1731348E+00 | -0.3690065E-01 |
| 87 | 3.194050 | -0.108020 | -2.688966 | 0.2097527E+00 | 0.8424209E+00 | 0.2489437E+01 | 0.6057079E+01 | 0.1344765E-01 | 0.3530122E+00 | -0.4954193E+00 | -0.1424070E+00 |
| 88 | 2.607028 | -1.840490 | -3.770031 | 0.5086788E-01 | 0.2079657E+00 | 0.1094746E+00 | 0.2313986E+01 | 0.1992823E-01 | 0.5471220E-01 | -0.5743296E-01 | -0.2720764E-02 |
| 89 | 4.252820 | -7.497921 | -3.901503 | 0.1818106E-01 | 0.5971182E-01 | 0.1132918E-01 | 0.1450724E+01 | 0.7394878E-01 | 0.1356136E-01 | -0.1219477E-01 | 0.1366594E-02 |
| 91 | 3.493575 | -5.193901 | -2.860251 | 0.1232121E+00 | 0.4332295E+00 | 0.7034071E+00 | 0.4852706E+01 | 0.9890512E-01 | 0.1598022E+00 | -0.2112971E+00 | -0.5149486E-01 |
| 92 | 1.530480 | -4.508437 | -4.825225 | 0.7530727E-01 | 0.3207537E+00 | 0.2781334E+00 | 0.2885159E+01 | 0.4914464E-01 | 0.9201833E-01 | -0.1038482E+00 | -0.1182991E-01 |
| 94 | 5.735957 | -6.426957 | -0.736848 | 0.2083439E+00 | 0.8453260E+00 | 0.2471726E+01 | 0.5968845E+01 | 0.4143039E-01 | 0.3511218E+00 | -0.4909122E+00 | -0.1397903E+00 |
| 95 | 1.911831 | -6.151520 | -3.986506 | 0.9101122E-01 | 0.3598322E+00 | 0.3969702E+00 | 0.3526453E+01 | 0.3361064E-01 | 0.1128442E+00 | -0.1357303E+00 | -0.2288612E-01 |
| 96 | 0.808263 | -4.348806 | -6.064224 | 0.2002389E+00 | 0.7798316E+00 | 0.2184285E+01 | 0.6056101E+01 | 0.3289458E-01 | 0.3267527E+00 | -0.4585475E+00 | -0.1317948E+00 |
| 97 | 2.814399 | -4.007023 | -7.162514 | 0.3399363E+00 | -0.1767212E+01 | 0.6563558E+01 | -0.6456351E+01 | 0.1667808E-01 | 0.1808705E+00 | -0.8035440E+00 | -0.6226735E+00 |
| 99 | 5.207792 | -7.055344 | -1.970022 | 0.1147151E+00 | 0.4315455E+00 | 0.6418258E+00 | 0.4324681E+01 | 0.1175589E+00 | 0.1496866E+00 | -0.1914869E+00 | -0.4180024E-01 |
| 100 | 1.414393 | -4.884365 | -1.883748 | 0.6723665E-01 | 0.1321549E+00 | 0.1917511E+00 | 0.5797047E+01 | 0.3702956E-01 | 0.5394697E-01 | -0.7485523E-01 | -0.2090826E-01 |
| 102 | 2.157333 | -1.113214 | -2.699925 | 0.9657512E-01 | 0.3640876E+00 | 0.4356017E+00 | 0.3847536E+01 | 0.9214026E-01 | 0.1190496E+00 | -0.1470773E+00 | -0.2802771E-01 |
| 103 | 4.559030 | -7.354050 | -0.620274 | 0.2093737E+00 | 0.8319734E+00 | 0.2452867E+01 | 0.6114683E+01 | 0.1090469E-01 | 0.3506311E+00 | -0.4932689E+00 | -0.1426378E+00 |
| 104 | 5.139912 | -1.241007 | -4.250204 | 0.3148096E+00 | -0.1566975E+01 | 0.5467873E+01 | -0.6406649E+01 | 0.7460728E-02 | 0.1571317E+00 | -0.7060072E+00 | -0.5488755E+00 |
| 108 | 4.528245 | -4.335939 | 0.017760 | 0.4843175E-01 | 0.1242187E+00 | 0.9624992E-01 | 0.3569795E+01 | 0.1292612E-01 | 0.3917957E-01 | -0.4730448E-01 | -0.8124909E-02 |
| 109 | 5.101650 | -2.586142 | -2.166586 | 0.4281240E-01 | 0.1727553E+00 | 0.7177077E-01 | 0.2089927E+01 | 0.4605941E-01 | 0.4383613E-01 | -0.4448343E-01 | -0.6473063E-03 |
| 110 | 5.702880 | -1.800993 | -4.044509 | 0.3923952E-01 | 0.1096640E+00 | 0.6045701E-01 | 0.2847225E+01 | 0.1301141E-01 | 0.3128726E-01 | -0.3515851E-01 | -0.3871255E-02 |
| 111 | 6.062146 | -3.143265 | -4.126090 | 0.3223038E+00 | -0.1602444E+01 | 0.5697668E+01 | -0.6515374E+01 | 0.9220553E-02 | 0.1679478E+00 | -0.7365065E+00 | -0.5685587E+00 |
| 112 | 6.293222 | -1.801711 | -1.652321 | 0.2058012E+00 | 0.8451967E+00 | 0.2428398E+01 | 0.5848822E+01 | 0.3593048E-01 | 0.3468413E+00 | -0.4823835E+00 | -0.1355422E+00 |
| 113 | 0.186264 | -3.969127 | -4.668288 | 0.1357456E+00 | 0.5147870E+00 | 0.9367409E+00 | 0.4799488E+01 | 0.1228848E+00 | 0.1887443E+00 | -0.2487918E+00 | -0.6004751E-01 |
| 114 | 3.895400 | -3.860316 | -5.642758 | 0.5401253E-01 | 0.1313350E+00 | 0.1240029E+00 | 0.4049395E+01 | 0.2100352E-01 | 0.4404865E-01 | -0.5526354E-01 | -0.1121489E-01 |
| 115 | 4.076143 | -4.223837 | -4.099836 | 0.1838233E+00 | 0.7380387E+00 | 0.1873199E+01 | 0.5548835E+01 | 0.3360304E-01 | 0.2936421E+00 | -0.4027745E+00 | -0.1091324E+00 |
| 116 | 4.454731 | -4.363162 | -2.728952 | 0.1238436E+00 | 0.4497799E+00 | 0.7313119E+00 | 0.4714138E+01 | 0.9606961E-01 | 0.1633102E+00 | -0.2141753E+00 | -0.5086519E-01 |
| 117 | 3.787075 | -3.276742 | -2.892191 | 0.1254405E+00 | 0.4411119E+00 | 0.7304137E+00 | 0.4910521E+01 | 0.9744203E-01 | 0.1637724E+00 | -0.2172667E+00 | -0.5349439E-01 |
| 118 | 7.145569 | -3.040651 | -1.553781 | 0.2075526E+00 | 0.8250214E+00 | 0.2407413E+01 | 0.6077079E+01 | 0.1051941E-01 | 0.3464086E+00 | -0.4865618E+00 | -0.1401532E+00 |
| 119 | 0.499616 | -2.930422 | -5.679520 | 0.2081156E+00 | 0.8871444E+00 | 0.2564362E+01 | 0.5677100E+01 | 0.2722249E-01 | 0.3577077E+00 | -0.4936293E+00 | -0.1359216E+00 |
| 120 | 2.474527 | -0.373383 | -3.997226 | 0.2060677E+00 | 0.8442223E+00 | 0.2435343E+01 | 0.5868219E+01 | 0.3316320E-01 | 0.3471238E+00 | -0.4831920E+00 | -0.1360682E+00 |
| 121 | 4.975283 | -3.699160 | 0.013944 | 0.3071671E+00 | -0.1506778E+01 | 0.5198349E+01 | -0.6395214E+01 | 0.8512121E-02 | 0.1503773E+00 | -0.6774490E+00 | -0.5270717E+00 |
| 122 | 1.026515 | -1.852882 | -2.563659 | 0.3385206E+00 | -0.1670337E+01 | 0.6172720E+01 | -0.6783453E+01 | 0.7954030E-02 | 0.1937210E+00 | -0.8050262E+00 | -0.6113052E+00 |
| 123 | 1.862384 | -7.891112 | -3.029653 | 0.2084825E+00 | 0.8535963E+00 | 0.2495765E+01 | 0.5917570E+01 | 0.3122934E-01 | 0.3527334E+00 | -0.4920677E+00 | -0.1393343E+00 |
| 124 | 3.294469 | -4.895453 | -0.408885 | 0.2952000E+00 | -0.1416501E+01 | 0.4727985E+01 | -0.6366833E+01 | 0.8225641E-02 | 0.1396926E+00 | -0.6335105E+00 | -0.4938179E+00 |
| 125 | 0.992456 | -5.421541 | -2.091856 | 0.2819592E+00 | -0.1300484E+01 | 0.4242261E+01 | -0.6424194E+01 | 0.6189188E-02 | 0.1313594E+00 | -0.5878399E+00 | -0.4564804E+00 |
| 126 | 3.453308 | -3.617633 | -6.195321 | 0.3001698E+00 | -0.1505227E+01 | 0.5039600E+01 | -0.6160599E+01 | 0.2060877E-01 | 0.1355080E+00 | -0.6473227E+00 | -0.5118147E+00 |
| 127 | 3.402331 | -6.913915 | -5.129859 | 0.3368902E+00 | -0.1685214E+01 | 0.6235016E+01 | -0.6669685E+01 | 0.9978944E-02 | 0.1874580E+00 | -0.7962195E+00 | -0.6087615E+00 |
| 128 | -0.220059 | -4.747171 | -3.603085 | 0.3001145E+00 | -0.1450463E+01 | 0.4879813E+01 | -0.6391237E+01 | 0.5886854E-02 | 0.1445167E+00 | -0.6516491E+00 | -0.5071324E+00 |
| 129 | 4.983138 | -7.458856 | -3.259932 | 0.3281196E+00 | -0.1666003E+01 | 0.5947932E+01 | -0.6456405E+01 | 0.9984243E-02 | 0.1705158E+00 | -0.7575325E+00 | -0.5870167E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | 1.975823 | -2.843681 | -2.642036 | 0.1008101E-01 | 0.4283448E-01 | 0.1189297E-02 | 0.7568204E+00 | -0.1232080E+01 | 0.8489831E-02 | -0.6271041E-02 | 0.2218790E-02 |
| 51 | 1.324483 | -1.458955 | -5.042373 | 0.5046469E-02 | 0.1982124E-01 | 0.3958897E-03 | 0.5161726E+00 | -0.1860549E+01 | 0.3729840E-02 | -0.2504369E-02 | 0.1225471E-02 |
| 52 | 2.518444 | -2.541124 | -2.116792 | 0.1089923E-01 | 0.4508804E-01 | 0.1459698E-02 | 0.8188638E+00 | -0.1338406E+01 | 0.9053046E-02 | -0.6834083E-02 | 0.2218963E-02 |
| 54 | 3.049993 | -2.248697 | -3.416438 | 0.3256716E-01 | 0.1303019E+00 | 0.1862674E-01 | 0.1756422E+01 | -0.2000863E+01 | 0.3125303E-01 | -0.2993059E-01 | 0.1322444E-02 |
| 56 | 2.073304 | -5.516753 | -2.285832 | 0.1293021E-01 | 0.5819777E-01 | 0.2859426E-02 | 0.8434310E+00 | -0.1508314E+01 | 0.1174487E-01 | -0.8940298E-02 | 0.2804572E-02 |
| 57 | 2.282210 | -4.047910 | -4.194526 | 0.3807222E-01 | 0.1546642E+00 | 0.3608773E-01 | 0.1919716E+01 | -0.1326614E+02 | 0.3814868E-01 | -0.3763130E-01 | 0.5173747E-03 |
| 58 | 1.812889 | -5.060893 | -2.844438 | 0.1188838E-01 | 0.5093124E-01 | 0.1763431E-02 | 0.8378512E+00 | -0.1269234E+01 | 0.1026657E-01 | -0.7800336E-02 | 0.2466237E-02 |
| 60 | 2.090713 | -4.028232 | -4.348440 | 0.3804757E-01 | 0.1560636E+00 | 0.3589952E-01 | 0.1900450E+01 | -0.9260250E+01 | 0.3836856E-01 | -0.3772123E-01 | 0.6473388E-03 |
| 64 | 0.783825 | -5.160038 | -3.709580 | 0.1370987E-01 | 0.5675680E-01 | 0.2926605E-02 | 0.9534936E+00 | -0.1615890E+01 | 0.1171435E-01 | -0.9239503E-02 | 0.2474848E-02 |
| 65 | 2.553691 | -6.014124 | -3.411971 | 0.3268145E-01 | 0.1306838E+00 | 0.1767124E-01 | 0.1761544E+01 | -0.1844114E+01 | 0.3137252E-01 | -0.3007409E-01 | 0.1298429E-02 |
| 69 | 3.258141 | -7.785243 | -1.664866 | 0.4855225E-02 | 0.1758778E-01 | 0.3091863E-03 | 0.5454450E+00 | -0.1840182E+01 | 0.3331013E-02 | -0.2265079E-02 | 0.1065933E-02 |
| 72 | 3.191031 | -5.142121 | -1.427287 | 0.1569627E-01 | 0.7024527E-01 | 0.4228359E-02 | 0.9652875E+00 | -0.1536313E+01 | 0.1453283E-01 | -0.1150435E-01 | 0.3028486E-02 |
| 75 | 5.380444 | -3.743853 | -3.535813 | 0.1444937E-01 | 0.6160755E-01 | 0.2955101E-02 | 0.9587983E+00 | -0.1418617E+01 | 0.1272914E-01 | -0.1005640E-01 | 0.2672745E-02 |
| 77 | 4.836668 | -4.390905 | -0.841302 | 0.1334972E-01 | 0.5554013E-01 | 0.2713779E-02 | 0.9320946E+00 | -0.1569667E+01 | 0.1141371E-01 | -0.8942398E-02 | 0.2471317E-02 |
| 90 | 3.939433 | -7.083902 | -3.524423 | 0.1196377E-01 | 0.4475601E-01 | 0.1594973E-02 | 0.9635529E+00 | -0.1390055E+01 | 0.9256200E-02 | -0.7323399E-02 | 0.1932801E-02 |
| 93 | 4.747243 | -0.647805 | -2.094376 | 0.4585241E-02 | 0.1669317E-01 | 0.3006754E-03 | 0.5224098E+00 | -0.2244555E+01 | 0.3145556E-02 | -0.2117820E-02 | 0.1027736E-02 |
| 98 | 3.145717 | -3.509623 | -5.161422 | 0.1314938E-01 | 0.5909506E-01 | 0.2899259E-02 | 0.8542217E+00 | -0.1495054E+01 | 0.1195252E-01 | -0.9131279E-02 | 0.2821243E-02 |
| 101 | 5.093619 | -2.035859 | -3.464355 | 0.1315242E-01 | 0.5288683E-01 | 0.2370587E-02 | 0.9548645E+00 | -0.1518474E+01 | 0.1091863E-01 | -0.8615549E-02 | 0.2303079E-02 |
| 106 | 4.993744 | -3.180942 | -2.258891 | 0.3133506E-01 | 0.1236791E+00 | 0.1504253E-01 | 0.1735273E+01 | -0.1736554E+01 | 0.2955555E-01 | -0.2819134E-01 | 0.1364216E-02 |
| 107 | 4.554517 | -5.539532 | -2.016244 | 0.3080289E-01 | 0.1235215E+00 | 0.1476638E-01 | 0.1688586E+01 | -0.1709260E+01 | 0.2927760E-01 | -0.2767484E-01 | 0.1602763E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 59 | 1 | 5 | 2.420375 | 2.421307 | 27 |
| 2 | 88 | 1 | 15 | 2.341458 | 2.341861 | 27 |
| 3 | 83 | 1 | 18 | 2.125013 | 2.125086 | 25 |
| 4 | 82 | 1 | 20 | 1.992416 | 1.993024 | 25 |
| 5 | 116 | 2 | 18 | 1.994582 | 1.994695 | 25 |
| 6 | 70 | 2 | 28 | 2.426377 | 2.426587 | 32 |
| 7 | 76 | 2 | 39 | 2.082955 | 2.083540 | 25 |
| 8 | 122 | 3 | 27 | 0.980479 | 0.980531 | 16 |
| 9 | 125 | 4 | 7 | 1.037096 | 1.037142 | 16 |
| 10 | 100 | 4 | 12 | 1.554149 | 1.555788 | 23 |
| 11 | 55 | 5 | 18 | 2.073842 | 2.074059 | 29 |
| 12 | 92 | 5 | 20 | 2.183546 | 2.183834 | 26 |
| 13 | 95 | 5 | 22 | 2.112558 | 2.112904 | 25 |
| 14 | 86 | 6 | 22 | 2.048427 | 2.049179 | 25 |
| 15 | 89 | 6 | 44 | 2.110854 | 2.111850 | 27 |
| 16 | 127 | 6 | 45 | 0.981004 | 0.981052 | 16 |
| 17 | 81 | 7 | 22 | 2.004208 | 2.005202 | 25 |
| 18 | 47 | 7 | 42 | 1.700462 | 1.701447 | 23 |
| 19 | 48 | 8 | 22 | 1.762782 | 1.762803 | 22 |
| 20 | 123 | 9 | 22 | 1.767331 | 1.767502 | 21 |
| 21 | 80 | 9 | 31 | 3.290580 | 3.308429 | 35 |
| 22 | 91 | 10 | 18 | 1.997239 | 1.997421 | 27 |
| 23 | 63 | 10 | 22 | 2.339516 | 2.339609 | 27 |
| 24 | 68 | 10 | 28 | 2.091763 | 2.092181 | 25 |
| 25 | 115 | 11 | 18 | 1.821501 | 1.821590 | 23 |
| 26 | 74 | 11 | 25 | 1.777411 | 1.783285 | 25 |
| 27 | 114 | 11 | 32 | 1.630569 | 1.632876 | 23 |
| 28 | 62 | 12 | 18 | 2.233683 | 2.234279 | 27 |
| 29 | 84 | 12 | 29 | 0.989149 | 0.989165 | 18 |
| 30 | 61 | 12 | 40 | 1.628685 | 1.630510 | 23 |
| 31 | 85 | 13 | 20 | 2.454415 | 2.454748 | 27 |
| 32 | 126 | 13 | 32 | 1.019290 | 1.019404 | 16 |
| 33 | 97 | 13 | 37 | 0.979371 | 0.979512 | 19 |
| 34 | 119 | 14 | 20 | 1.765474 | 1.765524 | 21 |
| 35 | 53 | 14 | 34 | 3.239805 | 3.249091 | 35 |
| 36 | 66 | 15 | 23 | 2.079717 | 2.080503 | 25 |
| 37 | 102 | 15 | 27 | 2.094244 | 2.094974 | 25 |
| 38 | 87 | 15 | 30 | 1.764775 | 1.764847 | 24 |
| 39 | 67 | 15 | 33 | 1.995904 | 1.997019 | 25 |
| 40 | 120 | 15 | 34 | 1.771791 | 1.771983 | 21 |
| 41 | 96 | 16 | 20 | 1.786787 | 1.787147 | 22 |
| 42 | 118 | 17 | 39 | 1.769695 | 1.769723 | 23 |
| 43 | 117 | 18 | 23 | 1.990334 | 1.990593 | 23 |
| 44 | 94 | 19 | 28 | 1.767511 | 1.767700 | 24 |
| 45 | 113 | 20 | 21 | 1.945557 | 1.946175 | 23 |
| 46 | 128 | 21 | 42 | 1.016338 | 1.016450 | 16 |
| 47 | 109 | 23 | 39 | 2.421763 | 2.422009 | 27 |
| 48 | 111 | 24 | 25 | 0.995415 | 0.995479 | 19 |
| 49 | 78 | 24 | 39 | 2.061487 | 2.062641 | 26 |
| 50 | 110 | 24 | 43 | 1.784867 | 1.786056 | 23 |
| 51 | 73 | 26 | 30 | 3.351756 | 3.382848 | 37 |
| 52 | 112 | 26 | 39 | 1.772066 | 1.772313 | 23 |
| 53 | 50 | 27 | 29 | 1.928579 | 1.935754 | 31 |
| 54 | 103 | 28 | 31 | 1.766299 | 1.766327 | 22 |
| 55 | 99 | 28 | 35 | 2.019546 | 2.020410 | 24 |
| 56 | 71 | 28 | 38 | 2.017208 | 2.018158 | 28 |
| 57 | 104 | 33 | 43 | 1.002304 | 1.002402 | 17 |
| 58 | 129 | 35 | 44 | 0.989461 | 0.989524 | 16 |
| 59 | 79 | 36 | 39 | 1.976886 | 1.978038 | 31 |
| 60 | 121 | 36 | 41 | 1.009061 | 1.009143 | 18 |
| 61 | 124 | 38 | 40 | 1.022420 | 1.022464 | 16 |
| 62 | 108 | 38 | 41 | 1.692214 | 1.692596 | 23 |
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