GENERAL INFO

Title: /PMoW P01Mo04W07O39-1H-iso-2419276
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115081
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O39PW7
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
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 0.34
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
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 1.43

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.5019 eV
Kinetic Energy 401.3042 eV
Coulomb (Steric+OrbInt) Energy -63.6995 eV
XC Energy -382.0333 eV
Solvation -42.8656 eV
Total Bonding Energy -452.7962 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072554
Orthogonalized Fragments: 0.00042364870746
SCF: 0.00028407779000

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-1.44089739 0.08852473 3.07686405 3.39869303

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.26348372 7.72286738 -5.52205187 14.34354688 6.44728710 2.91993684

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.948960 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.109 41.337 222.537 312.984
Internal Energy (kcal.mol-1): 0.889 0.889 127.075 128.853
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.037 218.999
G (kJ.mol-1 // kcal.mol-1) -43537 // -10405.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.070434 -2.570760 2.557427
W 2.411531 -2.631335 -0.008222
W 2.604387 2.524716 -0.143355
W -2.555786 2.462506 0.065768
W -2.469671 -0.260714 -2.671042
W 2.532037 -0.136489 2.537549
W 2.475444 -0.043118 -2.635582
P -0.070593 -0.041566 -0.057099
Mo 0.100905 2.516168 -2.536491
Mo -0.052338 2.586866 2.511759
Mo -2.612265 -2.524168 -0.086881
Mo -2.524469 0.134125 2.628103
O 0.817681 -0.971348 0.849210
O -1.014618 -0.887353 -0.939271
O 0.890175 0.826773 -0.945933
O -0.889164 0.911866 0.883816
O -3.002734 -1.156443 1.187489
O 2.984999 -1.192450 -1.165872
O -3.015557 1.147240 -1.111951
O 2.993612 1.204635 1.213589
O 1.327786 -1.150813 -3.348830
O 1.121538 1.153520 3.015565
O -1.163115 1.164712 -3.015788
O -1.182954 -1.174392 3.078402
O -1.150733 3.032479 -1.122587
O -1.203984 -3.043294 1.254064
O 1.174782 3.063513 1.177960
O 1.159180 -3.255147 -1.095943
O 3.325803 -1.468965 1.512361
O -3.425633 -1.565004 -1.537889
O 3.416248 1.526687 -1.451388
O -3.404485 1.481476 1.549116
O 1.439330 -1.464303 3.422891
O 1.540829 1.555008 -3.367962
O -1.505884 1.499610 3.439917
O -1.741422 -1.448717 -3.734714
O -1.526804 -3.595220 -1.275684
O -1.518734 3.357833 1.543360
O 1.501489 -3.396873 1.586029
O 1.484670 3.404582 -1.441569
O -0.210726 -3.756531 3.800412
O 3.859951 -0.153675 -3.706843
O -0.198899 3.745522 -3.717048
O 0.227566 3.768813 3.749744
O 3.727707 -3.770671 -0.187646
O 3.786914 3.759920 0.191229
O -3.762335 3.700090 -0.195332
O -3.872241 -3.662749 0.248661
O -3.825968 0.298498 -3.635293
O -3.745662 -0.188779 3.812518
O 3.725557 0.170103 3.767769
H -0.545279 -3.365683 -1.254194

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 75
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.070434 -2.570760 2.557427 0.4361414E+07
2 2.411531 -2.631335 -0.008222 0.4361415E+07
3 2.604387 2.524716 -0.143355 0.4361415E+07
4 -2.555786 2.462506 0.065768 0.4361414E+07
5 -2.469671 -0.260714 -2.671042 0.4361414E+07
6 2.532037 -0.136489 2.537549 0.4361415E+07
7 2.475444 -0.043118 -2.635582 0.4361415E+07
8 -0.070593 -0.041566 -0.057099 0.2439544E+04
9 0.100905 2.516168 -2.536491 0.1240649E+06
10 -0.052338 2.586866 2.511759 0.1240650E+06
11 -2.612265 -2.524168 -0.086881 0.1240650E+06
12 -2.524469 0.134125 2.628103 0.1240650E+06
13 0.817681 -0.971348 0.849210 0.3187816E+03
14 -1.014618 -0.887353 -0.939271 0.3187869E+03
15 0.890175 0.826773 -0.945933 0.3187927E+03
16 -0.889164 0.911866 0.883816 0.3187843E+03
17 -3.002734 -1.156443 1.187489 0.3190172E+03
18 2.984999 -1.192450 -1.165872 0.3188140E+03
19 -3.015557 1.147240 -1.111951 0.3190097E+03
20 2.993612 1.204635 1.213589 0.3188480E+03
21 1.327786 -1.150813 -3.348830 0.3193445E+03
22 1.121538 1.153520 3.015565 0.3189504E+03
23 -1.163115 1.164712 -3.015788 0.3189130E+03
24 -1.182954 -1.174392 3.078402 0.3189419E+03
25 -1.150733 3.032479 -1.122587 0.3189318E+03
26 -1.203984 -3.043294 1.254064 0.3189386E+03
27 1.174782 3.063513 1.177960 0.3189852E+03
28 1.159180 -3.255147 -1.095943 0.3192124E+03
29 3.325803 -1.468965 1.512361 0.3190008E+03
30 -3.425633 -1.565004 -1.537889 0.3189855E+03
31 3.416248 1.526687 -1.451388 0.3190427E+03
32 -3.404485 1.481476 1.549116 0.3190103E+03
33 1.439330 -1.464303 3.422891 0.3189300E+03
34 1.540829 1.555008 -3.367962 0.3190026E+03
35 -1.505884 1.499610 3.439917 0.3190915E+03
36 -1.741422 -1.448717 -3.734714 0.3192980E+03
37 -1.526804 -3.595220 -1.275684 0.3188047E+03
38 -1.518734 3.357833 1.543360 0.3190333E+03
39 1.501489 -3.396873 1.586029 0.3189259E+03
40 1.484670 3.404582 -1.441569 0.3189909E+03
41 -0.210726 -3.756531 3.800412 0.3193046E+03
42 3.859951 -0.153675 -3.706843 0.3192490E+03
43 -0.198899 3.745522 -3.717048 0.3194478E+03
44 0.227566 3.768813 3.749744 0.3194257E+03
45 3.727707 -3.770671 -0.187646 0.3192622E+03
46 3.786914 3.759920 0.191229 0.3192961E+03
47 -3.762335 3.700090 -0.195332 0.3192783E+03
48 -3.872241 -3.662749 0.248661 0.3194444E+03
49 -3.825968 0.298498 -3.635293 0.3192510E+03
50 -3.745662 -0.188779 3.812518 0.3194396E+03
51 3.725557 0.170103 3.767769 0.3192978E+03
52 -0.545279 -3.365683 -1.254194 0.4277088E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.709165 0.543059 -0.519589 0.9976850E-02 0.4217311E-01 0.1451196E-02 0.7554980E+00 -0.1472101E+01 0.8356422E-02 -0.6169567E-02 0.2186855E-02
54 -2.108358 1.046067 1.341312 0.2358669E-01 0.9136675E-01 0.1103641E-01 0.1463086E+01 -0.3468780E+01 0.2079768E-01 -0.1875368E-01 0.2044003E-02
55 -2.027728 2.005363 2.066469 0.1233081E-01 0.5789598E-01 0.2055736E-02 0.7833412E+00 -0.1188907E+01 0.1153901E-01 -0.8604025E-02 0.2934986E-02
58 0.119080 2.983834 -0.079197 0.5266713E-02 0.2161698E-01 0.5639908E-03 0.5082190E+00 -0.4158622E+01 0.4060586E-02 -0.2716928E-02 0.1343658E-02
60 -2.188085 -1.335741 -1.087674 0.2675558E-01 0.1098398E+00 0.1637560E-01 0.1501564E+01 -0.4077975E+01 0.2517878E-01 -0.2289761E-01 0.2281170E-02
62 -0.248314 -0.974294 -2.600052 0.3290239E-02 0.1309506E-01 0.1291200E-03 0.3830169E+00 -0.1340372E+01 0.2391495E-02 -0.1509224E-02 0.8822707E-03
64 -1.714385 -0.503662 0.569643 0.8963318E-02 0.3735967E-01 0.1168830E-02 0.7133864E+00 -0.1503452E+01 0.7337106E-02 -0.5334296E-02 0.2002811E-02
66 -0.214840 -0.383508 -3.175051 0.3468596E-02 0.1374842E-01 0.1703872E-03 0.3983668E+00 -0.1600635E+01 0.2519609E-02 -0.1602112E-02 0.9174972E-03
67 -0.591170 -0.540894 1.701411 0.7852933E-02 0.3241752E-01 0.8147528E-03 0.6595076E+00 -0.1413074E+01 0.6293737E-02 -0.4483094E-02 0.1810644E-02
69 0.578648 1.701806 0.481027 0.7433799E-02 0.3038206E-01 0.7140620E-03 0.6422153E+00 -0.1411794E+01 0.5876669E-02 -0.4157823E-02 0.1718846E-02
70 -0.096672 2.964178 0.136738 0.5277532E-02 0.2169922E-01 0.5823762E-03 0.5080275E+00 -0.6643715E+01 0.4075861E-02 -0.2726918E-02 0.1348943E-02
71 -2.896801 -0.240336 -0.213829 0.5257115E-02 0.2185607E-01 0.4501760E-03 0.5011338E+00 -0.1666179E+01 0.4099045E-02 -0.2734073E-02 0.1364972E-02
72 -0.569143 0.527171 -1.705379 0.9151366E-02 0.3885374E-01 0.1215189E-02 0.7101065E+00 -0.1455406E+01 0.7625220E-02 -0.5537003E-02 0.2088216E-02
74 -0.159219 0.119904 2.974108 0.5237086E-02 0.2170241E-01 0.5516262E-03 0.5014812E+00 -0.3406152E+01 0.4070542E-02 -0.2715480E-02 0.1355061E-02
75 0.035895 -3.071850 0.139977 0.5082109E-02 0.2064740E-01 0.4831925E-03 0.5013655E+00 -0.2662947E+01 0.3872562E-02 -0.2583274E-02 0.1289288E-02
77 0.275502 -1.914203 -0.737108 0.5883551E-02 0.2396496E-01 0.6261657E-03 0.5513604E+00 -0.2239190E+01 0.4544716E-02 -0.3098191E-02 0.1446525E-02
82 0.533327 0.472547 1.671807 0.8027092E-02 0.3328465E-01 0.8607389E-03 0.6662434E+00 -0.1416300E+01 0.6471428E-02 -0.4621694E-02 0.1849734E-02
87 1.194735 -2.167764 1.116600 0.2534186E-01 0.1008989E+00 0.1429069E-01 0.1493222E+01 -0.5266720E+01 0.2309416E-01 -0.2096360E-01 0.2130556E-02
90 1.661268 0.498736 0.552462 0.7365849E-02 0.3003573E-01 0.7078485E-03 0.6397539E+00 -0.1426489E+01 0.5806601E-02 -0.4104268E-02 0.1702333E-02
95 1.244329 1.097629 -2.144322 0.2517537E-01 0.1017282E+00 0.1510443E-01 0.1464867E+01 -0.9291101E+01 0.2316380E-01 -0.2089554E-01 0.2268257E-02
96 1.734916 1.792810 1.781249 0.1236522E-01 0.6164814E-01 0.2541065E-02 0.7390882E+00 -0.1256134E+01 0.1217316E-01 -0.8934296E-02 0.3238869E-02
97 2.915516 0.026392 -0.001728 0.4484562E-02 0.1824229E-01 0.3989179E-03 0.4606813E+00 -0.4888288E+01 0.3390543E-02 -0.2220514E-02 0.1170029E-02
98 2.135283 0.991685 -1.363600 0.2212243E-01 0.8436756E-01 0.9014995E-02 0.1423943E+01 -0.2892585E+01 0.1906687E-01 -0.1704184E-01 0.2025023E-02
102 2.053044 -1.335315 1.039882 0.2369568E-01 0.9281016E-01 0.1175216E-01 0.1451442E+01 -0.4150628E+01 0.2108122E-01 -0.1895989E-01 0.2121322E-02
107 -1.749135 1.739822 -1.745272 0.1157875E-01 0.5637526E-01 0.2165810E-02 0.7243703E+00 -0.1284971E+01 0.1109740E-01 -0.8100985E-02 0.2996415E-02
113 -0.515439 1.665654 -0.586821 0.8768403E-02 0.3612754E-01 0.1030885E-02 0.7111736E+00 -0.1433140E+01 0.7091796E-02 -0.5151708E-02 0.1940089E-02
114 -0.678177 -1.714569 0.495865 0.8174111E-02 0.3359031E-01 0.8907740E-03 0.6804561E+00 -0.1433266E+01 0.6550748E-02 -0.4703919E-02 0.1846829E-02
118 0.598584 -1.537773 -1.668472 0.2854631E-02 0.1118531E-01 0.6861458E-04 0.3539010E+00 -0.1072708E+01 0.2029155E-02 -0.1261983E-02 0.7671718E-03
127 1.190285 2.084004 -1.172915 0.2272481E-01 0.8840712E-01 0.1101772E-01 0.1421105E+01 -0.5606670E+01 0.1996935E-01 -0.1783691E-01 0.2132433E-02
129 2.041482 2.024698 -2.003209 0.1216373E-01 0.5661418E-01 0.2022231E-02 0.7830673E+00 -0.1216221E+01 0.1128289E-01 -0.8412241E-02 0.2870652E-02
134 1.634202 -0.604854 -0.554796 0.8773911E-02 0.3732832E-01 0.1076352E-02 0.6890173E+00 -0.1410403E+01 0.7293047E-02 -0.5254015E-02 0.2039032E-02
135 1.982342 -2.016558 2.044351 0.1258807E-01 0.5923328E-01 0.2185295E-02 0.7924635E+00 -0.1205508E+01 0.1182806E-01 -0.8847791E-02 0.2980265E-02
137 1.516570 -2.013013 -2.025493 0.6604378E-02 0.2894690E-01 0.9388811E-03 0.5534320E+00 -0.2410105E+01 0.5491990E-02 -0.3747254E-02 0.1744736E-02
140 -1.091375 1.283832 2.133716 0.2179028E-01 0.8481723E-01 0.9847955E-02 0.1381127E+01 -0.4499236E+01 0.1901718E-01 -0.1683005E-01 0.2187128E-02
142 -1.068439 2.109008 1.298498 0.2516178E-01 0.1015899E+00 0.1440550E-01 0.1465541E+01 -0.5224632E+01 0.2313517E-01 -0.2087285E-01 0.2262320E-02
146 1.195077 -1.132164 2.096621 0.2298446E-01 0.8835666E-01 0.1066033E-01 0.1449098E+01 -0.4214139E+01 0.2006101E-01 -0.1803285E-01 0.2028160E-02
151 -1.782609 -1.759634 1.814608 0.1220605E-01 0.6093420E-01 0.2483978E-02 0.7317741E+00 -0.1257935E+01 0.1201362E-01 -0.8793690E-02 0.3219930E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.970280 0.843525 2.043854 0.1362170E+00 0.5387320E+00 0.9624388E+00 0.4612741E+01 0.5328145E-01 0.1933316E+00 -0.2519802E+00 -0.5864863E-01
57 -2.788543 1.751242 -0.565918 0.1901789E+00 0.7802622E+00 0.2075320E+01 0.5554478E+01 0.1670284E-01 0.3106249E+00 -0.4261843E+00 -0.1155594E+00
59 -2.987917 1.933486 0.854940 0.1332476E+00 0.5242158E+00 0.9301181E+00 0.4569500E+01 0.2689107E-01 0.1871778E+00 -0.2433017E+00 -0.5612386E-01
61 -2.013004 -3.071675 -0.702901 0.1406993E+00 0.5232785E+00 0.9938847E+00 0.5012260E+01 0.1234722E+00 0.1964968E+00 -0.2621739E+00 -0.6567713E-01
63 -1.706442 -0.554220 -1.764377 0.5145386E-01 0.2073829E+00 0.1115522E+00 0.2365213E+01 0.1102728E-01 0.5500151E-01 -0.5815730E-01 -0.3155786E-02
68 -1.812452 -0.559320 2.845405 0.1358385E+00 0.5714760E+00 0.1015207E+01 0.4328327E+01 0.2397879E-01 0.1983099E+00 -0.2537509E+00 -0.5544095E-01
76 0.432390 -1.737043 1.669374 0.4064723E-01 0.1594964E+00 0.6034045E-01 0.2076095E+01 0.1271592E-01 0.4037980E-01 -0.4088551E-01 -0.5057021E-03
78 0.020459 -3.335532 -1.194116 0.4191691E-01 0.1192640E+00 0.7717431E-01 0.2922486E+01 0.8290569E-02 0.3440015E-01 -0.3898429E-01 -0.4584142E-02
79 -0.081107 -3.211828 3.229354 0.2417661E+00 0.8802342E+00 0.3139512E+01 0.7345263E+01 0.2252178E-02 0.4161037E+00 -0.6121489E+00 -0.1960452E+00
80 -0.203384 -1.278925 -3.510729 0.5907104E-02 0.2361920E-01 0.1050590E-02 0.5631694E+00 0.1245971E+00 0.4490767E-02 -0.3076734E-02 0.1414033E-02
83 0.286924 -0.418330 0.309189 0.1959193E+00 0.6485852E+00 0.2018606E+01 0.7021690E+01 0.5460336E-02 0.2978544E+00 -0.4335625E+00 -0.1357081E+00
86 0.832658 -2.993454 2.027649 0.1520509E+00 0.6068681E+00 0.1247194E+01 0.4918515E+01 0.5431457E-01 0.2255151E+00 -0.2993132E+00 -0.7379808E-01
88 1.650441 0.381916 -1.757497 0.3900293E-01 0.1491261E+00 0.5389676E-01 0.2072788E+01 0.2867470E-01 0.3773380E-01 -0.3818608E-01 -0.4522775E-03
91 1.973266 0.805368 -3.004179 0.1266300E+00 0.4916233E+00 0.8258800E+00 0.4475844E+01 0.2232308E-01 0.1736218E+00 -0.2243377E+00 -0.5071593E-01
93 1.777990 0.548733 2.774195 0.1300467E+00 0.5419960E+00 0.9256193E+00 0.4244070E+01 0.1645555E-01 0.1861772E+00 -0.2368554E+00 -0.5067820E-01
94 2.761168 0.577164 1.829484 0.1393125E+00 0.5894918E+00 0.1097571E+01 0.4376417E+01 0.1302413E-01 0.2057429E+00 -0.2641128E+00 -0.5836992E-01
100 3.122555 -3.247401 -0.104844 0.2359775E+00 0.8632320E+00 0.2990751E+01 0.7193442E+01 0.1375915E-01 0.4026057E+00 -0.5894034E+00 -0.1867977E+00
101 2.876561 -2.009148 0.791748 0.9162318E-01 0.3676285E+00 0.4092516E+00 0.3490436E+01 0.4143425E-02 0.1147374E+00 -0.1375677E+00 -0.2283027E-01
103 -1.802624 2.750547 -0.566710 0.1455145E+00 0.6007657E+00 0.1179826E+01 0.4617625E+01 0.1474201E-01 0.2157155E+00 -0.2812397E+00 -0.6552412E-01
104 -3.019973 -2.007017 -0.856756 0.1420453E+00 0.5575381E+00 0.1051915E+01 0.4779507E+01 0.7259748E-01 0.2039546E+00 -0.2685247E+00 -0.6457006E-01
105 -2.796956 -1.798804 0.590494 0.1424052E+00 0.5928286E+00 0.1108571E+01 0.4513987E+01 0.2797635E-01 0.2103056E+00 -0.2724041E+00 -0.6209847E-01
106 -2.960696 -0.948972 -2.057091 0.1317691E+00 0.5100763E+00 0.9021240E+00 0.4609644E+01 0.2980900E-01 0.1829823E+00 -0.2384455E+00 -0.5546323E-01
109 -1.973882 0.857998 3.039104 0.1547668E+00 0.6061181E+00 0.1261249E+01 0.5072075E+01 0.6657498E-01 0.2291146E+00 -0.3066996E+00 -0.7758503E-01
110 -0.462220 1.718410 1.667075 0.3633988E-01 0.1486957E+00 0.5014114E-01 0.1847653E+01 0.4681074E-01 0.3623004E-01 -0.3528616E-01 0.9438867E-03
111 -1.687789 1.653764 0.464677 0.4467342E-01 0.1750590E+00 0.7555217E-01 0.2213999E+01 0.1784258E-01 0.4532568E-01 -0.4688662E-01 -0.1560938E-02
115 -0.763312 -3.414444 -1.257474 0.3074967E+00 -0.1574380E+01 0.5308334E+01 -0.6131558E+01 0.2644323E-02 0.1398285E+00 -0.6732521E+00 -0.5334236E+00
117 -0.594225 -1.822631 2.819143 0.1378185E+00 0.5740297E+00 0.1056991E+01 0.4414262E+01 0.9258057E-02 0.2012515E+00 -0.2589956E+00 -0.5774409E-01
119 0.862278 1.994575 -2.955948 0.1417160E+00 0.5646614E+00 0.1053040E+01 0.4700996E+01 0.7198029E-01 0.2047132E+00 -0.2682610E+00 -0.6354783E-01
120 0.482800 1.640183 -1.710137 0.3944805E-01 0.1606296E+00 0.6032299E-01 0.1961087E+01 0.1395586E-01 0.3989696E-01 -0.3963652E-01 0.2604391E-03
121 0.567501 1.823794 2.760280 0.1391807E+00 0.5787127E+00 0.1058291E+01 0.4450906E+01 0.1613248E-01 0.2037769E+00 -0.2628757E+00 -0.5909877E-01
122 0.599395 2.820943 1.801268 0.1558423E+00 0.6485232E+00 0.1356759E+01 0.4795456E+01 0.3090970E-01 0.2376691E+00 -0.3132073E+00 -0.7553826E-01
123 0.830793 2.963006 -1.947088 0.1238884E+00 0.4873904E+00 0.7777000E+00 0.4352988E+01 0.4042194E-01 0.1696319E+00 -0.2174163E+00 -0.4778433E-01
124 -0.058435 3.173151 -3.167169 0.2313335E+00 0.8335080E+00 0.2831541E+01 0.7207215E+01 0.4807160E-03 0.3892210E+00 -0.5700649E+00 -0.1808440E+00
125 -0.018593 2.971884 0.058999 0.5280456E-02 0.2144841E-01 0.6162123E-03 0.5144429E+00 0.8137616E+01 0.4034484E-02 -0.2706866E-02 0.1327618E-02
126 0.096289 3.218141 3.173465 0.2292392E+00 0.8215207E+00 0.2763935E+01 0.7202380E+01 0.2142384E-02 0.3834578E+00 -0.5615355E+00 -0.1780776E+00
128 1.713316 1.645539 -0.537151 0.3353320E-01 0.1278129E+00 0.3638473E-01 0.1880024E+01 0.3326520E-01 0.3131429E-01 -0.3067535E-01 0.6389343E-03
131 1.843009 2.794271 0.556231 0.1145143E+00 0.4816371E+00 0.7093707E+00 0.3863608E+01 0.1603346E-01 0.1578086E+00 -0.1952078E+00 -0.3739928E-01
132 1.996443 2.976809 -0.832850 0.1485457E+00 0.5845952E+00 0.1177301E+01 0.4911245E+01 0.3408990E-01 0.2170613E+00 -0.2879738E+00 -0.7091250E-01
133 2.731009 -0.655423 -1.850382 0.1420209E+00 0.5845399E+00 0.1118612E+01 0.4557423E+01 0.5292731E-02 0.2084232E+00 -0.2707113E+00 -0.6228817E-01
136 2.941243 -0.850553 1.979032 0.1769541E+00 0.6955766E+00 0.1710425E+01 0.5525469E+01 0.5084919E-01 0.2760705E+00 -0.3782470E+00 -0.1021764E+00
138 3.177619 0.028766 3.202971 0.2416157E+00 0.8693152E+00 0.3107171E+01 0.7429812E+01 0.5144619E-02 0.4140046E+00 -0.6106804E+00 -0.1966758E+00
139 -3.207727 3.130990 -0.074701 0.2371975E+00 0.8716019E+00 0.3031679E+01 0.7185856E+01 0.6772205E-02 0.4062339E+00 -0.5945673E+00 -0.1883334E+00
141 -3.177239 -0.037990 3.260833 0.2308453E+00 0.8241367E+00 0.2799865E+01 0.7263551E+01 0.1214822E-02 0.3867794E+00 -0.5675247E+00 -0.1807452E+00
143 1.341476 -2.128334 -2.147743 0.6696885E-02 0.2749073E-01 0.1209993E-02 0.5964147E+00 0.1044626E+01 0.5264950E-02 -0.3657217E-02 0.1607733E-02
144 1.583639 -1.765832 0.410898 0.4089856E-01 0.1580244E+00 0.6085177E-01 0.2117072E+01 0.1190150E-01 0.4027695E-01 -0.4104780E-01 -0.7708455E-03
147 1.938734 -0.841733 2.991967 0.1454408E+00 0.5775888E+00 0.1132625E+01 0.4798863E+01 0.3128180E-01 0.2117552E+00 -0.2791132E+00 -0.6735801E-01
148 2.794389 1.819172 0.579605 0.1421546E+00 0.5982841E+00 0.1141054E+01 0.4459714E+01 0.1261319E-01 0.2108880E+00 -0.2722050E+00 -0.6131699E-01
149 -2.075219 -0.902359 -3.243895 0.2335323E+00 0.9019795E+00 0.3043680E+01 0.6765937E+01 0.1508266E-01 0.4046106E+00 -0.5837263E+00 -0.1791157E+00
150 -1.772980 0.495271 -2.836725 0.1310320E+00 0.5449965E+00 0.9519490E+00 0.4274137E+01 0.1427453E-01 0.1878906E+00 -0.2395322E+00 -0.5164152E-01
152 -0.613341 -2.803828 1.857372 0.1620884E+00 0.6774672E+00 0.1499042E+01 0.4901304E+01 0.3190041E-01 0.2512642E+00 -0.3331617E+00 -0.8189743E-01
153 0.797629 -1.972020 2.998956 0.1358005E+00 0.5419403E+00 0.9758633E+00 0.4562093E+01 0.2760959E-01 0.1933393E+00 -0.2511935E+00 -0.5785423E-01
154 1.730098 -2.964563 -0.589531 0.2211250E+00 0.8648910E+00 0.2740957E+01 0.6442409E+01 0.2568121E-01 0.3763144E+00 -0.5364060E+00 -0.1600916E+00
155 3.026077 1.980529 -0.845492 0.1886011E+00 0.7371788E+00 0.1957979E+01 0.5798035E+01 0.4721499E-01 0.3009543E+00 -0.4176140E+00 -0.1166596E+00
156 3.244055 3.192617 0.037009 0.2408262E+00 0.8686079E+00 0.3091577E+01 0.7395408E+01 0.3477310E-02 0.4124226E+00 -0.6076931E+00 -0.1952706E+00
157 -3.285397 -3.132514 0.091394 0.2308235E+00 0.8388156E+00 0.2838403E+01 0.7135318E+01 0.2115622E-02 0.3891866E+00 -0.5686693E+00 -0.1794827E+00
158 -2.756843 -0.544333 1.865046 0.1165309E+00 0.4805066E+00 0.7130941E+00 0.3987023E+01 0.7520846E-02 0.1599091E+00 -0.1996915E+00 -0.3978240E-01
159 -3.202732 0.041369 -3.190708 0.2325903E+00 0.8622433E+00 0.2932813E+01 0.7030226E+01 0.2290311E-01 0.3962808E+00 -0.5770007E+00 -0.1807199E+00
160 -2.744044 0.478283 -1.845087 0.7900842E-01 0.3337652E+00 0.3130579E+00 0.3003501E+01 0.4137331E-02 0.9739687E-01 -0.1113524E+00 -0.1395557E-01
161 -0.567822 1.797079 -2.771158 0.1406262E+00 0.6000819E+00 0.1104316E+01 0.4366963E+01 0.3016616E-01 0.2092027E+00 -0.2683848E+00 -0.5918217E-01
162 3.223537 -0.102578 -3.214770 0.2335826E+00 0.8524170E+00 0.2923116E+01 0.7161906E+01 0.1783216E-01 0.3964416E+00 -0.5797789E+00 -0.1833373E+00
163 2.953992 0.781629 -2.002545 0.7918815E-01 0.3207676E+00 0.2981416E+00 0.3137061E+01 0.3853346E-02 0.9538909E-01 -0.1105863E+00 -0.1519718E-01
164 -1.781082 -1.670947 -0.497523 0.3999432E-01 0.1621353E+00 0.6247204E-01 0.1987923E+01 0.1804158E-01 0.4045222E-01 -0.4037063E-01 0.8158941E-04
165 -0.400692 0.344669 0.322882 0.1973274E+00 0.6655499E+00 0.2073920E+01 0.6924867E+01 0.6846352E-02 0.3029602E+00 -0.4395329E+00 -0.1365727E+00
166 0.317531 0.309424 -0.416320 0.1970825E+00 0.6593890E+00 0.2059676E+01 0.6975116E+01 0.6964649E-02 0.3015363E+00 -0.4382253E+00 -0.1366890E+00
167 1.644564 -0.548527 1.661379 0.3342067E-01 0.1268717E+00 0.3570018E-01 0.1883390E+01 0.5677954E-01 0.3110149E-01 -0.3048506E-01 0.6164354E-03
168 -1.866668 -2.779274 0.616072 0.1104720E+00 0.4549427E+00 0.6354128E+00 0.3852508E+01 0.1581855E-01 0.1488517E+00 -0.1839677E+00 -0.3511603E-01
169 -0.829325 2.973897 1.989159 0.1434068E+00 0.5600625E+00 0.1066203E+01 0.4834219E+01 0.5090701E-01 0.2061548E+00 -0.2722940E+00 -0.6613917E-01
170 1.854232 -0.640682 -3.020932 0.2377323E+00 0.9085415E+00 0.3147696E+01 0.6919619E+01 0.1309662E-01 0.4133719E+00 -0.5996085E+00 -0.1862366E+00
171 2.700647 -1.862586 -0.626072 0.1421844E+00 0.5871721E+00 0.1122349E+01 0.4545704E+01 0.7456281E-02 0.2090750E+00 -0.2713569E+00 -0.6228194E-01
172 -1.995465 2.919562 0.847107 0.1194709E+00 0.4785580E+00 0.7391818E+00 0.4173002E+01 0.1828794E-01 0.1629690E+00 -0.2062985E+00 -0.4332949E-01
173 -1.680918 0.513169 1.723231 0.3403213E-01 0.1373783E+00 0.4200107E-01 0.1792710E+01 0.1147036E-01 0.3315803E-01 -0.3197149E-01 0.1186547E-02
174 -0.814968 2.003767 2.979883 0.1062600E+00 0.4185732E+00 0.5574999E+00 0.3924562E+01 0.2268926E-01 0.1382087E+00 -0.1717741E+00 -0.3356542E-01
175 1.922141 -3.017451 0.839271 0.1271291E+00 0.4959061E+00 0.8345620E+00 0.4466379E+01 0.1927895E-01 0.1749387E+00 -0.2259009E+00 -0.5096217E-01
176 -0.559761 2.768501 -1.785619 0.1265371E+00 0.5258242E+00 0.8564735E+00 0.4179608E+01 0.9202439E-02 0.1792098E+00 -0.2269636E+00 -0.4775378E-01
177 -0.458049 -0.380288 -0.414788 0.2080119E+00 0.7760984E+00 0.2540490E+01 0.6484007E+01 0.3428604E-01 0.3390259E+00 -0.4840272E+00 -0.1450013E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.131435 -1.111955 1.151501 0.4819726E-02 0.1978360E-01 0.1452382E-03 0.4790105E+00 -0.2972440E+00 0.3692124E-02 -0.2438346E-02 0.1253777E-02
73 -2.374199 0.011446 0.060124 0.4803400E-02 0.2012076E-01 0.2033326E-03 0.4683279E+00 -0.3954156E+00 0.3746090E-02 -0.2461990E-02 0.1284100E-02
81 -0.025048 -0.031303 2.308694 0.4277802E-02 0.1770588E-01 0.1371295E-03 0.4387294E+00 -0.3278321E+00 0.3274650E-02 -0.2122831E-02 0.1151819E-02
84 0.698651 -1.458426 -1.577770 0.2849336E-02 0.1131223E-01 0.6141415E-04 0.3488491E+00 -0.9183606E+00 0.2049800E-02 -0.1271541E-02 0.7782585E-03
85 -0.149834 -0.438997 -2.593994 0.3068690E-02 0.1224400E-01 0.8900658E-04 0.3647076E+00 -0.7813686E+00 0.2226729E-02 -0.1392457E-02 0.8342720E-03
89 2.343138 -0.022927 0.044788 0.3942667E-02 0.1649665E-01 0.1300404E-03 0.4110244E+00 -0.2176324E+00 0.3031963E-02 -0.1939765E-02 0.1092199E-02
92 1.089205 1.096253 1.059442 0.4417155E-02 0.1802946E-01 0.1207679E-03 0.4545011E+00 -0.2090678E+00 0.3346343E-02 -0.2185322E-02 0.1161021E-02
99 0.084672 2.311525 -0.032113 0.4283123E-02 0.1778292E-01 0.1381373E-03 0.4377347E+00 -0.3224950E+00 0.3288161E-02 -0.2130593E-02 0.1157568E-02
108 -1.117165 1.118736 -1.151076 0.5185439E-02 0.2133334E-01 0.1627583E-03 0.5017995E+00 -0.1855505E+00 0.4001601E-02 -0.2669866E-02 0.1331734E-02
112 -1.817585 1.801226 1.864536 0.1178960E-01 0.5321855E-01 0.1062771E-02 0.7907666E+00 -0.5567640E+00 0.1062323E-01 -0.7941833E-02 0.2681402E-02
116 -0.141453 -2.376258 -0.131083 0.3854053E-02 0.1593425E-01 0.9621984E-04 0.4097110E+00 -0.2484548E+00 0.2927727E-02 -0.1871891E-02 0.1055836E-02
130 1.842273 1.805047 -1.814433 0.1164351E-01 0.5256606E-01 0.1070145E-02 0.7841167E+00 -0.4905994E+00 0.1047842E-01 -0.7815332E-02 0.2663092E-02
145 1.775428 -1.825561 1.824004 0.1202760E-01 0.5470334E-01 0.1143016E-02 0.7953608E+00 -0.5115972E+00 0.1093009E-01 -0.8184353E-02 0.2745741E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 13 2.456522 2.457651 29
2 117 1 24 1.947367 1.947750 23
3 152 1 26 1.883132 1.883674 23
4 153 1 33 1.961415 1.962001 23
5 86 1 39 1.916767 1.917391 26
6 79 1 41 1.740723 1.740726 22
7 83 2 13 1.573189 1.573200 24
8 177 2 14 1.544268 1.544390 21
9 166 2 15 1.570705 1.570734 22
10 165 2 16 1.569845 1.569858 22
11 120 3 15 2.450892 2.452028 27
12 161 3 23 1.911519 1.912074 24
13 176 3 25 1.957626 1.958284 24
14 119 3 34 1.920560 1.921336 23
15 123 3 40 1.975586 1.976415 28
16 124 3 43 1.730581 1.730598 23
17 110 4 16 2.481149 2.482255 29
18 121 4 22 1.919970 1.920541 27
19 122 4 27 1.874042 1.874545 26
20 174 4 35 2.038726 2.039424 24
21 169 4 38 1.918984 1.919721 23
22 126 4 44 1.734345 1.734357 23
23 144 5 13 2.455830 2.456920 29
24 171 5 18 1.933756 1.934188 25
25 154 5 28 1.772191 1.772300 22
26 101 5 29 2.121125 2.121668 25
27 175 5 39 1.988935 1.989522 24
28 100 5 45 1.750028 1.750051 22
29 128 6 15 2.542767 2.543809 29
30 148 6 20 1.932719 1.933121 23
31 131 6 27 2.019887 2.020318 25
32 155 6 31 1.834702 1.835051 23
33 132 6 40 1.926990 1.927518 23
34 156 6 46 1.742426 1.742436 21
35 111 7 16 2.418949 2.419991 29
36 57 7 19 1.824373 1.824727 22
37 103 7 25 1.926455 1.926834 23
38 59 7 32 1.970541 1.971095 23
39 172 7 38 2.015035 2.015624 27
40 139 7 47 1.748012 1.748022 21
41 164 8 14 2.440944 2.442331 27
42 105 8 17 1.909753 1.910527 23
43 168 8 26 2.012680 2.013241 23
44 104 8 30 1.920153 1.920938 23
45 61 8 37 1.933554 1.935061 25
46 157 8 48 1.731039 1.731063 22
47 63 9 14 2.347102 2.348675 27
48 160 9 19 2.170505 2.170856 25
49 150 9 23 1.964123 1.964556 23
50 106 9 30 1.974606 1.975195 27
51 149 9 36 1.753025 1.753038 21
52 159 9 49 1.755574 1.755592 22
53 173 10 16 2.514287 2.515305 29
54 158 10 17 1.992403 1.993110 23
55 68 10 24 1.927342 1.927998 25
56 56 10 32 1.937523 1.938293 23
57 109 10 35 1.887089 1.887727 28
58 141 10 50 1.731594 1.731605 20
59 167 11 13 2.546860 2.547830 29
60 94 11 20 1.940241 1.940665 25
61 93 11 22 1.970313 1.970800 25
62 136 11 29 1.859184 1.859629 22
63 147 11 33 1.934148 1.934727 26
64 138 11 51 1.741244 1.741247 20
65 88 12 15 2.474813 2.475915 29
66 133 12 18 1.934078 1.934438 23
67 170 12 21 1.747235 1.747265 22
68 163 12 31 2.179843 2.180416 27
69 91 12 34 1.990952 1.991540 25
70 162 12 42 1.754047 1.754079 23
71 143 21 28 3.087417 3.105878 33
72 80 21 36 3.107683 3.109580 33
73 125 25 27 3.271315 3.277408 35
74 78 28 52 1.715355 1.717272 24
75 115 37 52 1.008236 1.008364 20

Timing

Factor
Cpu 52958.65
System 417.40
Elapsed 54331.42


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