GENERAL INFO

Title: /PMoW P01Mo01W10O39-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115177
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO39PW10
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: -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 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.01
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -378.7540 eV
Kinetic Energy 402.7103 eV
Coulomb (Steric+OrbInt) Energy -22.0118 eV
XC Energy -400.8648 eV
Solvation -58.4877 eV
Total Bonding Energy -457.4079 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065662
Orthogonalized Fragments: 0.00048379581059
SCF: 0.00033694237973

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
1.68789925 2.70843418 -1.12872336 3.38506071

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.37836327 -1.71061425 -0.07158482 11.07441073 0.69584850 12.30395254

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.655067 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.421 41.646 226.344 317.411
Internal Energy (kcal.mol-1): 0.889 0.889 120.413 122.190
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.497 217.458
G (kJ.mol-1 // kcal.mol-1) -44015.4 // -10519.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.105733 0.008549 3.545135
W -0.099275 3.604258 0.008646
W 2.528600 -1.856688 1.855328
W 2.573520 1.743609 -1.886698
W -2.553409 1.843710 -1.731132
W -2.501885 -2.043421 1.712808
W -2.519926 -2.035031 -1.706741
W -2.570463 1.836570 1.715905
W 2.592889 1.742397 1.871105
W 2.523524 -1.844873 -1.827785
P -0.070127 -0.079280 0.000801
Mo 0.098038 -0.011450 -3.571806
O 0.850683 -0.080221 1.274599
O -1.017815 -1.304300 -0.000913
O 0.868871 -0.081127 -1.253189
O -0.901138 1.262668 -0.001787
O -3.022706 0.073755 1.612173
O 3.069992 -1.601332 0.010539
O -3.015293 0.080042 -1.617670
O 3.059513 1.745024 -0.001424
O 1.388907 -3.140101 -1.514485
O 1.162649 2.966080 1.312253
O -1.176786 -1.285383 -2.946634
O -1.150564 1.355245 2.957474
O -1.149581 1.365054 -2.968623
O -1.159538 -1.290218 2.936521
O 1.159761 2.969017 -1.302994
O 1.409152 -3.159284 1.522093
O 3.401080 0.097222 2.112333
O -3.435740 -2.142082 0.003096
O 3.396290 0.099656 -2.110323
O -3.393884 2.230086 -0.003686
O 1.478228 1.390140 3.433079
O 1.544248 -1.275340 -3.470740
O -1.472817 3.475150 1.342443
O -1.795599 -3.634034 -1.674574
O -1.788502 -3.645794 1.656924
O -1.469129 3.480778 -1.334400
O 1.541230 -1.279013 3.475139
O 1.476096 1.395354 -3.439678
O -0.192357 0.013187 5.264174
O 3.903348 -2.677917 -2.529499
O -0.195715 0.000340 -5.282060
O 0.216657 5.322582 0.011223
O 3.912852 -2.682934 2.554878
O 3.743493 2.857302 -2.549747
O -3.749719 2.529142 -2.809757
O -3.859192 -2.298660 2.801577
O -3.882468 -2.286222 -2.790143
O -3.764599 2.518276 2.798746
O 3.762077 2.854311 2.537498

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,-1 73
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.105733 0.008549 3.545135 0.4361414E+07
2 -0.099275 3.604258 0.008646 0.4361415E+07
3 2.528600 -1.856688 1.855328 0.4361415E+07
4 2.573520 1.743609 -1.886698 0.4361415E+07
5 -2.553409 1.843710 -1.731132 0.4361414E+07
6 -2.501885 -2.043421 1.712808 0.4361415E+07
7 -2.519926 -2.035031 -1.706741 0.4361415E+07
8 -2.570463 1.836570 1.715905 0.4361415E+07
9 2.592889 1.742397 1.871105 0.4361415E+07
10 2.523524 -1.844873 -1.827785 0.4361415E+07
11 -0.070127 -0.079280 0.000801 0.2439572E+04
12 0.098038 -0.011450 -3.571806 0.1240649E+06
13 0.850683 -0.080221 1.274599 0.3187874E+03
14 -1.017815 -1.304300 -0.000913 0.3187741E+03
15 0.868871 -0.081127 -1.253189 0.3187968E+03
16 -0.901138 1.262668 -0.001787 0.3187747E+03
17 -3.022706 0.073755 1.612173 0.3190045E+03
18 3.069992 -1.601332 0.010539 0.3188114E+03
19 -3.015293 0.080042 -1.617670 0.3190018E+03
20 3.059513 1.745024 -0.001424 0.3188451E+03
21 1.388907 -3.140101 -1.514485 0.3193310E+03
22 1.162649 2.966080 1.312253 0.3188694E+03
23 -1.176786 -1.285383 -2.946634 0.3189163E+03
24 -1.150564 1.355245 2.957474 0.3188589E+03
25 -1.149581 1.365054 -2.968623 0.3189287E+03
26 -1.159538 -1.290218 2.936521 0.3188302E+03
27 1.159761 2.969017 -1.302994 0.3188693E+03
28 1.409152 -3.159284 1.522093 0.3193262E+03
29 3.401080 0.097222 2.112333 0.3190103E+03
30 -3.435740 -2.142082 0.003096 0.3188802E+03
31 3.396290 0.099656 -2.110323 0.3190118E+03
32 -3.393884 2.230086 -0.003686 0.3189199E+03
33 1.478228 1.390140 3.433079 0.3189185E+03
34 1.544248 -1.275340 -3.470740 0.3189937E+03
35 -1.472817 3.475150 1.342443 0.3189387E+03
36 -1.795599 -3.634034 -1.674574 0.3192692E+03
37 -1.788502 -3.645794 1.656924 0.3192675E+03
38 -1.469129 3.480778 -1.334400 0.3189377E+03
39 1.541230 -1.279013 3.475139 0.3189111E+03
40 1.476096 1.395354 -3.439678 0.3189820E+03
41 -0.192357 0.013187 5.264174 0.3192854E+03
42 3.903348 -2.677917 -2.529499 0.3192281E+03
43 -0.195715 0.000340 -5.282060 0.3194206E+03
44 0.216657 5.322582 0.011223 0.3192655E+03
45 3.912852 -2.682934 2.554878 0.3192279E+03
46 3.743493 2.857302 -2.549747 0.3192729E+03
47 -3.749719 2.529142 -2.809757 0.3192569E+03
48 -3.859192 -2.298660 2.801577 0.3192269E+03
49 -3.882468 -2.286222 -2.790143 0.3192282E+03
50 -3.764599 2.518276 2.798746 0.3192571E+03
51 3.762077 2.854311 2.537498 0.3192726E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.603407 -0.838628 -1.549974 0.9009132E-02 0.3823675E-01 0.1188919E-02 0.7029705E+00 -0.1467542E+01 0.7492763E-02 -0.5426338E-02 0.2066425E-02
56 -0.208443 -2.522749 -1.947975 0.3016016E-02 0.1187246E-01 0.1236058E-03 0.3654224E+00 -0.1545634E+01 0.2159513E-02 -0.1350911E-02 0.8086026E-03
57 -0.196764 -2.544909 1.939457 0.2985708E-02 0.1180509E-01 0.1215645E-03 0.3613733E+00 -0.1538100E+01 0.2145267E-02 -0.1339261E-02 0.8060057E-03
58 -0.612131 -0.849552 1.534746 0.9396197E-02 0.4033719E-01 0.1303615E-02 0.7147614E+00 -0.1450442E+01 0.7924175E-02 -0.5764054E-02 0.2160121E-02
60 -1.755893 0.027202 -2.479528 0.1172704E-01 0.5744733E-01 0.2244316E-02 0.7260908E+00 -0.1282726E+01 0.1131255E-01 -0.8263276E-02 0.3049278E-02
61 -1.721328 -0.000091 0.745703 0.9387067E-02 0.3963674E-01 0.1291568E-02 0.7262148E+00 -0.1480423E+01 0.7805489E-02 -0.5701794E-02 0.2103695E-02
63 -0.259724 -2.552391 -1.168412 0.2897570E-02 0.1148471E-01 0.9653286E-04 0.3533593E+00 -0.1312052E+01 0.2083211E-02 -0.1295245E-02 0.7879660E-03
64 -0.238096 -2.548199 1.168568 0.2813840E-02 0.1113945E-01 0.9109076E-04 0.3469350E+00 -0.1305168E+01 0.2017603E-02 -0.1250343E-02 0.7672601E-03
68 0.547510 1.528687 0.848580 0.7719082E-02 0.3186858E-01 0.7874839E-03 0.6519183E+00 -0.1414263E+01 0.6177085E-02 -0.4387024E-02 0.1790060E-02
70 1.280516 -0.759191 -2.258164 0.2503782E-01 0.1006189E+00 0.1453474E-01 0.1467556E+01 -0.6809739E+01 0.2292247E-01 -0.2069023E-01 0.2232247E-02
71 1.682349 -0.791913 0.021611 0.8364537E-02 0.3550848E-01 0.9686650E-03 0.6688842E+00 -0.1404439E+01 0.6907707E-02 -0.4938295E-02 0.1969412E-02
72 3.005354 0.068084 -0.024289 0.4725819E-02 0.1908604E-01 0.4582173E-03 0.4804989E+00 -0.8814662E+01 0.3563125E-02 -0.2354739E-02 0.1208386E-02
73 1.355330 -0.820287 2.200361 0.2549687E-01 0.9870676E-01 0.1276251E-01 0.1541977E+01 -0.3207268E+01 0.2279294E-01 -0.2090919E-01 0.1883749E-02
78 1.776289 2.529153 0.002440 0.1256107E-01 0.6307362E-01 0.2644753E-02 0.7415542E+00 -0.1245311E+01 0.1246112E-01 -0.9153843E-02 0.3307280E-02
88 -2.967938 -0.335055 -0.002677 0.5305761E-02 0.2167652E-01 0.3990971E-03 0.5131012E+00 -0.1471137E+01 0.4076181E-02 -0.2733231E-02 0.1342950E-02
92 -2.127298 1.703551 -0.012975 0.2428245E-01 0.9376531E-01 0.1215037E-01 0.1496437E+01 -0.4458292E+01 0.2147396E-01 -0.1950660E-01 0.1967365E-02
98 -2.007357 2.892362 0.001077 0.1277645E-01 0.6021774E-01 0.2205226E-02 0.7990474E+00 -0.1180918E+01 0.1204116E-01 -0.9027881E-02 0.3013277E-02
99 -0.559074 0.796540 1.569155 0.8652006E-02 0.3598824E-01 0.9960324E-03 0.6982010E+00 -0.1404945E+01 0.7045000E-02 -0.5092939E-02 0.1952061E-02
100 -0.540381 0.786911 -1.588456 0.8296356E-02 0.3418176E-01 0.9096215E-03 0.6854320E+00 -0.1417323E+01 0.6673179E-02 -0.4800919E-02 0.1872260E-02
101 -1.209044 2.315081 -0.683683 0.2453224E-01 0.9717929E-01 0.1322507E-01 0.1468705E+01 -0.5203920E+01 0.2214354E-01 -0.1999225E-01 0.2151286E-02
102 -1.218751 2.307739 0.689547 0.2446992E-01 0.9667809E-01 0.1305316E-01 0.1470075E+01 -0.5051210E+01 0.2203485E-01 -0.1990017E-01 0.2134674E-02
105 -0.092334 2.181017 2.018459 0.5447347E-02 0.2243467E-01 0.6175935E-03 0.5180065E+00 -0.5500388E+01 0.4223333E-02 -0.2837998E-02 0.1385335E-02
106 0.552038 1.528589 -0.840642 0.7747079E-02 0.3195955E-01 0.7922019E-03 0.6539971E+00 -0.1414872E+01 0.6197485E-02 -0.4405083E-02 0.1792402E-02
107 0.110727 2.048170 -2.170365 0.5359937E-02 0.2213356E-01 0.5889504E-03 0.5110868E+00 -0.4072551E+01 0.4160267E-02 -0.2787144E-02 0.1373123E-02
111 1.332479 0.753407 2.180770 0.2274280E-01 0.8509488E-01 0.9229329E-02 0.1478370E+01 -0.2952934E+01 0.1942422E-01 -0.1757471E-01 0.1849503E-02
113 2.037382 0.037441 -2.861090 0.1219700E-01 0.5728023E-01 0.2066921E-02 0.7774931E+00 -0.1215866E+01 0.1140233E-01 -0.8484601E-02 0.2917728E-02
114 2.043995 0.032018 2.848014 0.1234023E-01 0.5800452E-01 0.2104117E-02 0.7828712E+00 -0.1209111E+01 0.1155951E-01 -0.8617882E-02 0.2941624E-02
125 -2.190533 -1.727470 0.005236 0.2829472E-01 0.1184733E+00 0.2018490E-01 0.1528159E+01 -0.7506706E+01 0.2728912E-01 -0.2495994E-01 0.2329189E-02
128 -1.718375 -0.000316 -0.747644 0.9406599E-02 0.3983279E-01 0.1303369E-02 0.7251483E+00 -0.1479438E+01 0.7842326E-02 -0.5726455E-02 0.2115871E-02
129 -1.761511 0.016995 2.462695 0.1176737E-01 0.5759085E-01 0.2257152E-02 0.7284371E+00 -0.1283786E+01 0.1134645E-01 -0.8295180E-02 0.3051266E-02
130 1.697910 0.767369 0.016868 0.6762959E-02 0.2709223E-01 0.5688303E-03 0.6151717E+00 -0.1412786E+01 0.5209803E-02 -0.3646550E-02 0.1563253E-02
133 2.117562 -0.195569 -1.661428 0.2197389E-01 0.8488748E-01 0.9541941E-02 0.1399419E+01 -0.3550893E+01 0.1909763E-01 -0.1697338E-01 0.2124243E-02
134 2.110808 -0.214917 1.674625 0.2131127E-01 0.8134394E-01 0.8637888E-02 0.1387726E+01 -0.3322144E+01 0.1826079E-01 -0.1618558E-01 0.2075201E-02
135 1.693629 -2.834773 0.005037 0.7088106E-02 0.3160542E-01 0.1057922E-02 0.5702543E+00 -0.2070055E+01 0.6018533E-02 -0.4135712E-02 0.1882821E-02
141 1.227375 0.688682 -2.264471 0.2195793E-01 0.8443520E-01 0.9916921E-02 0.1405212E+01 -0.4954382E+01 0.1901626E-01 -0.1692371E-01 0.2092543E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.185096 -3.367511 1.584877 0.4630655E-02 0.1779267E-01 0.5881827E-03 0.4982449E+00 0.1326696E+00 0.3334824E-02 -0.2221481E-02 0.1113343E-02
54 -2.127131 -2.897266 -1.688930 0.2318903E+00 0.8937635E+00 0.2993660E+01 0.6748305E+01 0.1151336E-01 0.4002685E+00 -0.5770960E+00 -0.1768276E+00
55 -2.115233 -2.907652 1.681962 0.2323739E+00 0.8948152E+00 0.3004491E+01 0.6763820E+01 0.1239442E-01 0.4013179E+00 -0.5789320E+00 -0.1776141E+00
59 -0.198748 -3.353525 -1.589612 0.4729028E-02 0.1821159E-01 0.6172150E-03 0.5041408E+00 0.1298565E+00 0.3417815E-02 -0.2282733E-02 0.1135082E-02
62 -0.490421 2.386140 0.003409 0.3875564E-01 0.1522124E+00 0.5381850E-01 0.2009346E+01 0.1364251E-01 0.3811237E-01 -0.3817164E-01 -0.5927487E-04
69 0.863193 -0.673933 -3.494946 0.1407142E+00 0.5617441E+00 0.1037763E+01 0.4669865E+01 0.7460793E-01 0.2029269E+00 -0.2654178E+00 -0.6249088E-01
74 0.870223 -0.672961 3.486896 0.1471196E+00 0.5898709E+00 0.1163755E+01 0.4789684E+01 0.5853919E-01 0.2160324E+00 -0.2845972E+00 -0.6856473E-01
75 1.664042 -0.947333 -1.509849 0.3790818E-01 0.1449698E+00 0.5041930E-01 0.2033405E+01 0.2215668E-01 0.3644423E-01 -0.3664601E-01 -0.2017805E-03
76 1.658321 -0.952479 1.536544 0.3577548E-01 0.1360928E+00 0.4345310E-01 0.1966771E+01 0.3822544E-01 0.3383477E-01 -0.3364635E-01 0.1884244E-03
77 1.818268 2.383427 -1.564326 0.1332886E+00 0.5636438E+00 0.9909992E+00 0.4252037E+01 0.9807232E-02 0.1938004E+00 -0.2466898E+00 -0.5288944E-01
79 1.828794 2.381149 1.562543 0.1321569E+00 0.5580129E+00 0.9711597E+00 0.4234335E+01 0.1034431E-01 0.1914527E+00 -0.2434022E+00 -0.5194950E-01
81 1.690598 0.812156 -1.545508 0.3108231E-01 0.1171804E+00 0.2979043E-01 0.1806953E+01 0.5715726E-01 0.2835256E-01 -0.2741000E-01 0.9425533E-03
82 3.206195 2.345246 -2.245545 0.2385164E+00 0.8574803E+00 0.3021905E+01 0.7372014E+01 0.5843082E-02 0.4063032E+00 -0.5982364E+00 -0.1919332E+00
83 3.225222 2.343141 2.231830 0.2387957E+00 0.8564865E+00 0.3022998E+01 0.7394974E+01 0.6222010E-02 0.4066517E+00 -0.5991819E+00 -0.1925301E+00
84 -1.695172 1.523629 -0.849528 0.4045491E-01 0.1573785E+00 0.5897881E-01 0.2087468E+01 0.2284202E-01 0.3991820E-01 -0.4049176E-01 -0.5735633E-03
85 -1.703419 1.520227 0.840498 0.4033316E-01 0.1567107E+00 0.5844844E-01 0.2085859E+01 0.2073508E-01 0.3973831E-01 -0.4029893E-01 -0.5606231E-03
86 -2.766663 -0.919932 -1.655236 0.7832906E-01 0.3300490E+00 0.3060877E+00 0.2993916E+01 0.4229914E-02 0.9618062E-01 -0.1098490E+00 -0.1366837E-01
87 -2.761847 -0.927617 1.655310 0.7676598E-01 0.3226478E+00 0.2918791E+00 0.2961414E+01 0.5175896E-02 0.9358688E-01 -0.1065118E+00 -0.1292492E-01
90 -1.801123 1.578620 -2.378358 0.1436535E+00 0.5928878E+00 0.1145879E+01 0.4579673E+01 0.1378089E-01 0.2119493E+00 -0.2756766E+00 -0.6372735E-01
94 -1.810627 1.571560 2.364757 0.1380468E+00 0.5721553E+00 0.1055806E+01 0.4440956E+01 0.9603986E-02 0.2012307E+00 -0.2594226E+00 -0.5819191E-01
95 -1.968143 2.698578 -1.508612 0.1227548E+00 0.4921852E+00 0.7818839E+00 0.4245040E+01 0.1750013E-01 0.1690869E+00 -0.2151276E+00 -0.4604065E-01
96 -2.982236 2.042602 -0.805980 0.1367661E+00 0.5410408E+00 0.9849883E+00 0.4623961E+01 0.3286301E-01 0.1944131E+00 -0.2535660E+00 -0.5915292E-01
97 -1.977969 2.691993 1.506213 0.1215372E+00 0.4872711E+00 0.7649329E+00 0.4217201E+01 0.1552885E-01 0.1668335E+00 -0.2118493E+00 -0.4501574E-01
104 1.481594 -3.058791 0.004130 0.7294728E-02 0.3003866E-01 0.1501893E-02 0.6294305E+00 0.7201937E+00 0.5794245E-02 -0.4078826E-02 0.1715420E-02
109 0.571494 3.251436 -0.681371 0.1455323E+00 0.6080341E+00 0.1190578E+01 0.4563356E+01 0.1286456E-01 0.2169505E+00 -0.2818925E+00 -0.6494200E-01
110 0.573472 3.249829 0.694235 0.1464580E+00 0.6120349E+00 0.1206602E+01 0.4581690E+01 0.1419115E-01 0.2188456E+00 -0.2846824E+00 -0.6583685E-01
112 0.464174 -0.035685 2.359676 0.4740593E-01 0.1884456E+00 0.8865960E-01 0.2270640E+01 0.1143484E-01 0.4923644E-01 -0.5136148E-01 -0.2125036E-02
115 1.978615 1.547377 -2.700521 0.1461311E+00 0.5768002E+00 0.1137913E+01 0.4843493E+01 0.3472837E-01 0.2125387E+00 -0.2808773E+00 -0.6833863E-01
116 1.989064 1.544468 2.688140 0.1395871E+00 0.5514354E+00 0.1029154E+01 0.4693830E+01 0.2674346E-01 0.1997536E+00 -0.2616483E+00 -0.6189472E-01
117 1.691315 0.811321 1.551890 0.3019317E-01 0.1133058E+00 0.2747870E-01 0.1780502E+01 0.4907111E-01 0.2729017E-01 -0.2625390E-01 0.1036268E-02
118 -1.734163 -1.627816 -0.839486 0.4695339E-01 0.1863055E+00 0.8823557E-01 0.2260299E+01 0.1865380E-01 0.4859700E-01 -0.5061763E-01 -0.2020629E-02
119 -3.256100 -2.170052 -2.291184 0.2306763E+00 0.8497165E+00 0.2867855E+01 0.7036298E+01 0.2119237E-01 0.3907385E+00 -0.5690479E+00 -0.1783094E+00
120 -2.988884 -2.084493 -0.789730 0.1427933E+00 0.5522656E+00 0.1069384E+01 0.4867563E+01 0.3990521E-01 0.2040521E+00 -0.2700378E+00 -0.6598569E-01
121 -2.980069 -2.088118 0.796384 0.1399332E+00 0.5412867E+00 0.1023496E+01 0.4801609E+01 0.3747373E-01 0.1985081E+00 -0.2616945E+00 -0.6318642E-01
122 -3.235289 -2.180610 2.300115 0.2307586E+00 0.8502527E+00 0.2870452E+01 0.7036038E+01 0.2137098E-01 0.3909759E+00 -0.5693886E+00 -0.1784127E+00
123 -2.786846 0.893634 -1.666914 0.1892192E+00 0.7736218E+00 0.2044337E+01 0.5555114E+01 0.2024889E-01 0.3080019E+00 -0.4225983E+00 -0.1145964E+00
124 -1.804700 -1.625148 -2.351793 0.1273472E+00 0.5295414E+00 0.8933027E+00 0.4194649E+01 0.1575576E-01 0.1808086E+00 -0.2292318E+00 -0.4842323E-01
126 -1.725373 -1.631985 0.841394 0.4732155E-01 0.1877437E+00 0.8985765E-01 0.2272373E+01 0.1684716E-01 0.4906659E-01 -0.5119727E-01 -0.2130677E-02
127 -1.787031 -1.631738 2.350008 0.1302501E+00 0.5435897E+00 0.9410473E+00 0.4242667E+01 0.1448998E-01 0.1866929E+00 -0.2374883E+00 -0.5079545E-01
131 -0.560990 0.704412 -3.235768 0.1280239E+00 0.5315507E+00 0.8777854E+00 0.4215864E+01 0.1275950E-01 0.1819645E+00 -0.2310414E+00 -0.4907684E-01
132 -0.564369 0.715892 3.216679 0.1427862E+00 0.5964452E+00 0.1136978E+01 0.4506640E+01 0.1123509E-01 0.2114060E+00 -0.2737007E+00 -0.6229472E-01
136 1.998091 -1.535420 2.701690 0.1291264E+00 0.5008142E+00 0.8590938E+00 0.4539016E+01 0.2260592E-01 0.1781858E+00 -0.2311681E+00 -0.5298229E-01
137 1.908988 -2.543328 -1.659316 0.2358422E+00 0.9061365E+00 0.3105290E+01 0.6846290E+01 0.1458163E-01 0.4095091E+00 -0.5924842E+00 -0.1829750E+00
138 1.922354 -2.559264 1.675747 0.2361979E+00 0.9068983E+00 0.3112956E+01 0.6857744E+01 0.1501196E-01 0.4102863E+00 -0.5938479E+00 -0.1835617E+00
142 0.470286 -0.046308 -2.368253 0.3984241E-01 0.1627360E+00 0.6221596E-01 0.1968062E+01 0.1396762E-01 0.4046744E-01 -0.4025088E-01 0.2165602E-03
143 0.308203 -0.080487 -0.507277 0.1989491E+00 0.6737141E+00 0.2126549E+01 0.6934908E+01 0.4411573E-02 0.3069584E+00 -0.4454883E+00 -0.1385299E+00
144 0.299197 -0.079900 0.517521 0.1965996E+00 0.6532440E+00 0.2037469E+01 0.7012001E+01 0.3217896E-02 0.2997301E+00 -0.4361493E+00 -0.1364191E+00
146 0.824731 0.724337 -3.478684 0.1244640E+00 0.4903732E+00 0.7857368E+00 0.4360065E+01 0.4296946E-01 0.1708147E+00 -0.2190360E+00 -0.4822135E-01
147 0.836056 0.737796 3.465086 0.1396967E+00 0.5547253E+00 0.1032676E+01 0.4672101E+01 0.3745695E-01 0.2004431E+00 -0.2622048E+00 -0.6176174E-01
148 -0.057958 -0.005066 -4.485186 0.2284146E+00 0.8258688E+00 0.2762583E+01 0.7121561E+01 0.9181805E-03 0.3827063E+00 -0.5589453E+00 -0.1762391E+00
149 2.999658 0.855784 -1.999525 0.1804868E+00 0.7093653E+00 0.1786257E+01 0.5599538E+01 0.4375929E-01 0.2837325E+00 -0.3901236E+00 -0.1063911E+00
150 3.010956 0.853599 1.994288 0.1818060E+00 0.7155292E+00 0.1815042E+01 0.5619091E+01 0.4570684E-01 0.2867808E+00 -0.3946794E+00 -0.1078985E+00
151 2.814782 1.742566 -0.881119 0.1373341E+00 0.5764409E+00 0.1054441E+01 0.4370076E+01 0.1286977E-01 0.2010356E+00 -0.2579610E+00 -0.5692537E-01
152 -2.798401 0.886512 1.657490 0.1911131E+00 0.7807490E+00 0.2085432E+01 0.5596534E+01 0.2255864E-01 0.3121869E+00 -0.4291864E+00 -0.1169996E+00
153 -0.576991 -0.674589 -3.224817 0.1421490E+00 0.6055186E+00 0.1127841E+01 0.4406146E+01 0.3368611E-01 0.2120866E+00 -0.2727935E+00 -0.6070693E-01
154 -0.459013 -0.572836 0.000276 0.2058859E+00 0.7521273E+00 0.2429430E+01 0.6577075E+01 0.3777622E-01 0.3314711E+00 -0.4749104E+00 -0.1434393E+00
155 -0.569432 -0.675071 3.206105 0.1494207E+00 0.6349939E+00 0.1275063E+01 0.4565920E+01 0.2066996E-01 0.2266378E+00 -0.2945271E+00 -0.6788931E-01
156 2.967277 -0.814961 -1.969014 0.8530819E-01 0.3469120E+00 0.3534743E+00 0.3283813E+01 0.1228885E-02 0.1052851E+00 -0.1238422E+00 -0.1855709E-01
157 2.972031 -0.822182 1.983055 0.8421844E-01 0.3422941E+00 0.3431980E+00 0.3257560E+01 0.2803033E-02 0.1035092E+00 -0.1214448E+00 -0.1793564E-01
158 1.998194 -1.528208 -2.685817 0.1252289E+00 0.4855753E+00 0.8044381E+00 0.4448338E+01 0.2325647E-01 0.1709293E+00 -0.2204649E+00 -0.4953552E-01
159 3.268632 -2.294946 -2.207228 0.2311658E+00 0.8442179E+00 0.2861550E+01 0.7107189E+01 0.1764858E-01 0.3907037E+00 -0.5703529E+00 -0.1796492E+00
160 3.276184 -2.303314 2.233592 0.2315603E+00 0.8424583E+00 0.2862870E+01 0.7142300E+01 0.1739204E-01 0.3911218E+00 -0.5716290E+00 -0.1805072E+00
161 2.798348 -1.715844 -0.846124 0.1425562E+00 0.5849029E+00 0.1123045E+01 0.4583245E+01 0.7514014E-02 0.2091819E+00 -0.2721380E+00 -0.6295615E-01
162 2.800690 -1.721019 0.870932 0.1403759E+00 0.5747846E+00 0.1084024E+01 0.4545645E+01 0.8192944E-02 0.2046627E+00 -0.2656293E+00 -0.6096656E-01
163 -2.990583 2.039690 0.794246 0.1412680E+00 0.5577181E+00 0.1055938E+01 0.4734469E+01 0.3611982E-01 0.2029738E+00 -0.2665181E+00 -0.6354429E-01
164 -3.199800 2.214081 -2.313369 0.2356211E+00 0.8604785E+00 0.2974863E+01 0.7198305E+01 0.6677218E-02 0.4014958E+00 -0.5878721E+00 -0.1863762E+00
165 -0.054496 0.010966 4.473814 0.2391111E+00 0.8813901E+00 0.3095090E+01 0.7201857E+01 0.1239887E-02 0.4113835E+00 -0.6024196E+00 -0.1910360E+00
166 -0.405417 0.462704 -0.000133 0.1937496E+00 0.6290173E+00 0.1918828E+01 0.7106985E+01 0.4110930E-02 0.2911036E+00 -0.4249528E+00 -0.1338493E+00
167 -3.215678 2.204932 2.300461 0.2358260E+00 0.8610836E+00 0.2979578E+01 0.7203673E+01 0.7482613E-02 0.4019708E+00 -0.5886707E+00 -0.1866999E+00
168 2.823967 1.742200 0.871113 0.1434858E+00 0.6009000E+00 0.1156805E+01 0.4509822E+01 0.1509823E-01 0.2130647E+00 -0.2759043E+00 -0.6283967E-01
169 0.070929 4.532727 0.010032 0.2377455E+00 0.8640087E+00 0.3024219E+01 0.7276942E+01 0.8927108E-03 0.4059740E+00 -0.5959458E+00 -0.1899718E+00
170 -0.828794 3.519122 -0.702747 0.1506343E+00 0.5953913E+00 0.1213443E+01 0.4935718E+01 0.3706604E-01 0.2216770E+00 -0.2945062E+00 -0.7282919E-01
171 -0.831128 3.516166 0.715066 0.1519223E+00 0.6006731E+00 0.1236380E+01 0.4962239E+01 0.3850002E-01 0.2243073E+00 -0.2984464E+00 -0.7413904E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -0.178580 -2.259387 1.486897 0.2696687E-02 0.1078857E-01 0.6958488E-04 0.3337081E+00 -0.6021957E+00 0.1948105E-02 -0.1199067E-02 0.7490378E-03
66 -0.191520 -2.235055 -1.513256 0.2744484E-02 0.1095831E-01 0.7150871E-04 0.3383016E+00 -0.6211262E+00 0.1980852E-02 -0.1222127E-02 0.7587253E-03
67 1.123621 1.502002 0.005844 0.4293817E-02 0.1748563E-01 0.1119461E-03 0.4470312E+00 -0.3593209E-01 0.3239964E-02 -0.2108521E-02 0.1131443E-02
80 0.043835 1.603462 -1.645785 0.4313766E-02 0.1790545E-01 0.1388155E-03 0.4399354E+00 -0.3287721E+00 0.3312459E-02 -0.2148557E-02 0.1163902E-02
89 1.821824 0.017706 -2.547767 0.1154594E-01 0.5239598E-01 0.1033405E-02 0.7757059E+00 -0.4556946E+00 0.1042616E-01 -0.7753321E-02 0.2672837E-02
91 -1.126095 0.004773 -1.590037 0.5014574E-02 0.2069040E-01 0.1551314E-03 0.4892915E+00 -0.2775371E+00 0.3870218E-02 -0.2567837E-02 0.1302382E-02
93 0.030566 1.618086 1.629533 0.4410059E-02 0.1835610E-01 0.1462794E-03 0.4452188E+00 -0.3041198E+00 0.3399870E-02 -0.2210715E-02 0.1189155E-02
103 -1.815791 2.595623 0.000356 0.1224220E-01 0.5544120E-01 0.1160160E-02 0.8082508E+00 -0.5849721E+00 0.1110730E-01 -0.8354299E-02 0.2753000E-02
108 -1.146922 0.000515 1.573470 0.5124147E-02 0.2128996E-01 0.1631846E-03 0.4929553E+00 -0.2774199E+00 0.3985619E-02 -0.2648747E-02 0.1336872E-02
139 2.338384 0.061196 0.020735 0.3868515E-02 0.1601954E-01 0.1129361E-03 0.4100814E+00 -0.2890717E+00 0.2943645E-02 -0.1882405E-02 0.1061240E-02
140 1.842830 0.011849 2.542749 0.1175791E-01 0.5348091E-01 0.1095891E-02 0.7833658E+00 -0.4943884E+00 0.1065912E-01 -0.7948002E-02 0.2711113E-02
145 -2.372690 -0.025245 -0.001607 0.4896525E-02 0.2045178E-01 0.2071191E-03 0.4757316E+00 -0.6369593E+00 0.3814028E-02 -0.2515111E-02 0.1298917E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 112 1 13 2.391268 2.392639 27
2 132 1 24 1.933188 1.933635 23
3 155 1 26 1.912620 1.913017 23
4 147 1 33 1.950665 1.951232 23
5 74 1 39 1.929603 1.930236 27
6 165 1 41 1.744699 1.744702 20
7 144 2 13 1.571768 1.571797 21
8 154 2 14 1.548802 1.548905 21
9 143 2 15 1.566592 1.566634 22
10 166 2 16 1.578421 1.578421 19
11 142 3 15 2.444386 2.445527 27
12 153 3 23 1.907596 1.908158 23
13 131 3 25 1.953239 1.953888 23
14 69 3 34 1.923319 1.924106 27
15 146 3 40 1.973727 1.974514 23
16 148 3 43 1.735339 1.735354 21
17 62 4 16 2.475103 2.476285 32
18 110 4 22 1.923309 1.923752 25
19 109 4 27 1.925903 1.926343 25
20 171 4 35 1.918932 1.919426 23
21 170 4 38 1.922373 1.922869 23
22 169 4 44 1.747128 1.747134 21
23 76 5 13 2.511670 2.512696 29
24 162 5 18 1.939473 1.939857 23
25 138 5 28 1.749562 1.749599 23
26 157 5 29 2.155235 2.155737 25
27 136 5 39 1.983027 1.983597 23
28 160 5 45 1.757329 1.757365 23
29 81 6 15 2.576203 2.577217 29
30 151 6 20 1.946908 1.947317 23
31 77 6 27 1.959860 1.960311 25
32 149 6 31 1.851901 1.852306 22
33 115 6 40 1.933227 1.933779 26
34 82 6 46 1.746076 1.746086 23
35 84 7 16 2.461350 2.462316 29
36 123 7 19 1.826672 1.827040 22
37 90 7 25 1.931639 1.932062 24
38 96 7 32 1.959529 1.960087 27
39 95 7 38 2.003260 2.003841 25
40 164 7 47 1.750545 1.750558 22
41 126 8 14 2.384450 2.386134 27
42 87 8 17 2.182617 2.182991 26
43 127 8 26 1.966389 1.966817 25
44 121 8 30 1.950624 1.951210 23
45 55 8 37 1.754890 1.754905 23
46 122 8 48 1.758649 1.758672 22
47 118 9 14 2.387499 2.389199 27
48 86 9 19 2.174134 2.174526 26
49 124 9 23 1.975685 1.976145 25
50 120 9 30 1.942606 1.943216 25
51 54 9 36 1.755704 1.755725 23
52 119 9 49 1.758800 1.758824 23
53 85 10 16 2.463021 2.463993 29
54 152 10 17 1.822854 1.823224 22
55 94 10 24 1.946607 1.946972 25
56 163 10 32 1.946759 1.947279 23
57 97 10 35 2.007298 2.007877 29
58 167 10 50 1.750208 1.750220 21
59 117 11 13 2.590953 2.591933 29
60 168 11 20 1.929795 1.930205 23
61 79 11 22 1.963493 1.963928 27
62 150 11 29 1.848773 1.849178 23
63 116 11 33 1.950978 1.951545 25
64 83 11 51 1.745690 1.745698 23
65 75 12 15 2.485727 2.486830 29
66 161 12 18 1.933229 1.933622 23
67 137 12 21 1.750179 1.750224 23
68 156 12 31 2.150056 2.150568 25
69 158 12 34 1.995658 1.996239 24
70 159 12 42 1.757919 1.757952 22
71 104 21 28 3.036706 3.050594 33
72 59 21 36 3.226558 3.228271 35
73 53 28 37 3.237262 3.239055 35

Timing

Factor
Cpu 49258.55
System 400.51
Elapsed 50540.42


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