GENERAL INFO

Title: /PW P01W09O31-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115499
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O31PW9
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: 0
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 0.32
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.01
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -328.8253 eV
Kinetic Energy 307.2403 eV
Coulomb (Steric+OrbInt) Energy -35.9032 eV
XC Energy -294.5628 eV
Solvation -1.8649 eV
Total Bonding Energy -353.9160 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050950
Orthogonalized Fragments: 0.00044698289391
SCF: 0.00033002423199

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
-8.24623560 -8.22213514 -8.11901815 14.19585727

Quadrupole moment

XX YY ZZ XY XZ YZ
0.10486414 -0.63324217 -0.88690632 0.14328885 -0.89372418 -0.24815298

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.687175 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.912 40.803 199.365 289.080
Internal Energy (kcal.mol-1): 0.889 0.889 116.982 118.759
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.422 183.384
G (kJ.mol-1 // kcal.mol-1) -34008.9 // -8128.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.388043 -2.347778 2.862135
W -0.010115 2.299321 -2.546056
W -0.011304 2.392363 2.786235
W 2.309044 -2.562327 0.023412
W 2.384541 2.770478 -0.021935
W -2.355064 2.829185 0.397522
W -2.549664 0.007571 2.345191
W 2.783254 -0.017416 2.394849
W 2.819690 0.364058 -2.347044
O 3.529129 -3.730125 -0.214640
O 3.498333 4.049664 0.221600
O -3.520354 4.036632 0.050550
O 0.937833 -0.863373 0.941992
O -0.911003 -0.911065 -0.876292
O 0.916524 0.929339 -0.849047
O -0.860077 0.922004 0.957610
O -3.227886 -1.102930 0.983012
O 2.717103 -1.204051 -1.309911
O 4.068009 0.240342 3.498956
O 3.076942 1.308085 1.129681
O 0.247199 3.509556 4.059634
O 1.320481 1.134996 3.085127
O -1.117085 0.925766 -3.206404
O -1.183663 -1.316646 2.759174
O -1.330378 2.719107 -1.178330
O -0.251470 3.516253 -3.716375
O 1.132726 3.076186 1.313406
O 0.932314 -3.237904 -1.070966
O 3.353980 -1.494288 1.386366
O 4.022422 0.010530 -3.515279
O 3.541905 1.709548 -1.373506
O -3.328759 1.556489 1.353256
O 1.734047 -1.363180 3.568446
O 1.539664 1.306454 -3.323724
O -1.481293 1.383371 3.373117
O -3.709292 -0.224523 3.574031
O -1.366867 3.551171 1.732330
O 1.327112 -3.330900 1.584790
O 1.367033 3.341074 -1.492633
O 0.045537 -3.506779 4.076939
P -0.051583 -0.053370 -0.028189
H -1.621495 1.072394 -4.035271
H -4.054057 -1.607754 1.142835
H 1.082137 -4.068869 -1.570906

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.388043 -2.347778 2.862135 0.4361415E+07
2 -0.010115 2.299321 -2.546056 0.4361414E+07
3 -0.011304 2.392363 2.786235 0.4361414E+07
4 2.309044 -2.562327 0.023412 0.4361414E+07
5 2.384541 2.770478 -0.021935 0.4361414E+07
6 -2.355064 2.829185 0.397522 0.4361415E+07
7 -2.549664 0.007571 2.345191 0.4361414E+07
8 2.783254 -0.017416 2.394849 0.4361414E+07
9 2.819690 0.364058 -2.347044 0.4361415E+07
10 3.529129 -3.730125 -0.214640 0.3195264E+03
11 3.498333 4.049664 0.221600 0.3194779E+03
12 -3.520354 4.036632 0.050550 0.3194750E+03
13 0.937833 -0.863373 0.941992 0.3187790E+03
14 -0.911003 -0.911065 -0.876292 0.3190951E+03
15 0.916524 0.929339 -0.849047 0.3187791E+03
16 -0.860077 0.922004 0.957610 0.3187790E+03
17 -3.227886 -1.102930 0.983012 0.3187568E+03
18 2.717103 -1.204051 -1.309911 0.3187953E+03
19 4.068009 0.240342 3.498956 0.3194779E+03
20 3.076942 1.308085 1.129681 0.3188998E+03
21 0.247199 3.509556 4.059634 0.3194780E+03
22 1.320481 1.134996 3.085127 0.3188999E+03
23 -1.117085 0.925766 -3.206404 0.3187568E+03
24 -1.183663 -1.316646 2.759174 0.3187954E+03
25 -1.330378 2.719107 -1.178330 0.3187955E+03
26 -0.251470 3.516253 -3.716375 0.3195266E+03
27 1.132726 3.076186 1.313406 0.3189003E+03
28 0.932314 -3.237904 -1.070966 0.3187574E+03
29 3.353980 -1.494288 1.386366 0.3190104E+03
30 4.022422 0.010530 -3.515279 0.3194748E+03
31 3.541905 1.709548 -1.373506 0.3190798E+03
32 -3.328759 1.556489 1.353256 0.3189947E+03
33 1.734047 -1.363180 3.568446 0.3190793E+03
34 1.539664 1.306454 -3.323724 0.3189951E+03
35 -1.481293 1.383371 3.373117 0.3190106E+03
36 -3.709292 -0.224523 3.574031 0.3195267E+03
37 -1.366867 3.551171 1.732330 0.3190795E+03
38 1.327112 -3.330900 1.584790 0.3189950E+03
39 1.367033 3.341074 -1.492633 0.3190104E+03
40 0.045537 -3.506779 4.076939 0.3194747E+03
41 -0.051583 -0.053370 -0.028189 0.2439641E+04
42 -1.621495 1.072394 -4.035271 0.4483730E+00
43 -4.054057 -1.607754 1.142835 0.4483995E+00
44 1.082137 -4.068869 -1.570906 0.4484605E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.937644 0.832496 1.811786 0.1241412E+00 0.4804743E+00 0.7887517E+00 0.4430670E+01 0.1373121E-01 0.1687800E+00 -0.2174415E+00 -0.4866144E-01
51 -1.581086 1.834228 0.663595 0.3914996E-01 0.1487020E+00 0.5182580E-01 0.2091777E+01 0.6364100E-01 0.3774414E-01 -0.3831278E-01 -0.5686410E-03
52 -0.447614 -1.792186 2.799577 0.1590804E+00 0.6847209E+00 0.1483980E+01 0.4700318E+01 0.1823134E-01 0.2482204E+00 -0.3252606E+00 -0.7704017E-01
55 0.443424 1.577361 -1.661391 0.5208311E-01 0.1964504E+00 0.1032160E+00 0.2547935E+01 0.2793222E-01 0.5359769E-01 -0.5808278E-01 -0.4485085E-02
60 -0.433156 1.627075 1.834969 0.3856616E-01 0.1447235E+00 0.4916898E-01 0.2096129E+01 0.9252851E-01 0.3676056E-01 -0.3734023E-01 -0.5796717E-03
62 -0.604884 1.582903 -2.919301 0.1664875E+00 0.6621172E+00 0.1551269E+01 0.5243821E+01 0.1317781E+00 0.2550205E+00 -0.3445117E+00 -0.8949122E-01
66 1.112495 -1.812733 3.230766 0.1994692E+00 0.7487727E+00 0.2161232E+01 0.6266951E+01 0.5236674E-01 0.3203172E+00 -0.4534412E+00 -0.1331240E+00
67 0.648828 -1.579239 1.860715 0.3902680E-01 0.1481951E+00 0.5140988E-01 0.2087938E+01 0.6455367E-01 0.3759177E-01 -0.3813477E-01 -0.5429998E-03
70 1.823439 -0.437913 1.638593 0.3847061E-01 0.1443108E+00 0.4884609E-01 0.2093451E+01 0.9340640E-01 0.3663961E-01 -0.3720153E-01 -0.5619143E-03
72 1.826922 0.632830 -1.571260 0.3915727E-01 0.1487312E+00 0.5184946E-01 0.2092017E+01 0.6362649E-01 0.3775303E-01 -0.3832327E-01 -0.5702412E-03
73 2.001284 0.590313 2.748996 0.1240610E+00 0.5195920E+00 0.8521120E+00 0.4092697E+01 0.3604613E-01 0.1752042E+00 -0.2205104E+00 -0.4530620E-01
75 2.972043 -3.195479 -0.103993 0.2653064E+00 0.9808834E+00 0.3900767E+01 0.7695592E+01 0.1219602E-02 0.4780005E+00 -0.7107802E+00 -0.2327797E+00
76 2.841421 -1.982151 0.746789 0.1170991E+00 0.4700466E+00 0.7127644E+00 0.4108924E+01 0.2244034E-01 0.1588155E+00 -0.2001194E+00 -0.4130386E-01
77 3.068333 -0.808625 1.849297 0.1690489E+00 0.6546435E+00 0.1540942E+01 0.5440377E+01 0.4022967E-01 0.2575034E+00 -0.3513459E+00 -0.9384251E-01
80 -1.669075 0.454685 1.614161 0.5206243E-01 0.1963395E+00 0.1030969E+00 0.2547688E+01 0.2798211E-01 0.5356541E-01 -0.5804594E-01 -0.4480531E-02
81 -0.982720 0.078087 -2.020494 0.8209330E-02 0.3461324E-01 0.2178385E-02 0.6650951E+00 0.2282269E+00 0.6728085E-02 -0.4802861E-02 0.1925224E-02
82 -2.047465 -0.975586 0.124392 0.8166928E-02 0.3440785E-01 0.2150899E-02 0.6633156E+00 0.2313937E+00 0.6685610E-02 -0.4769259E-02 0.1916351E-02
83 -1.508619 1.043470 -3.852484 0.3292752E+00 -0.1794502E+01 0.6364690E+01 -0.6029309E+01 0.4936514E-02 0.1517333E+00 -0.7520921E+00 -0.6003588E+00
86 0.081736 -2.052992 -0.942940 0.8197674E-02 0.3456168E-01 0.2170947E-02 0.6645117E+00 0.2298986E+00 0.6717224E-02 -0.4794027E-02 0.1923197E-02
87 0.704875 1.718658 2.928131 0.1718268E+00 0.7289134E+00 0.1735750E+01 0.5020599E+01 0.2519130E-01 0.2739681E+00 -0.3657079E+00 -0.9173980E-01
88 0.720752 2.830043 -1.973543 0.1170152E+00 0.4696409E+00 0.7114877E+00 0.4107565E+01 0.2237421E-01 0.1586518E+00 -0.1998934E+00 -0.4124161E-01
89 0.591960 2.742974 1.999017 0.1239574E+00 0.5191466E+00 0.8504621E+00 0.4090506E+01 0.3598429E-01 0.1750066E+00 -0.2202266E+00 -0.4521997E-01
90 0.128424 2.998737 3.477036 0.2603815E+00 0.9327800E+00 0.3625782E+01 0.7843637E+01 0.5169685E-02 0.4603128E+00 -0.6874307E+00 -0.2271178E+00
91 1.586261 -1.676869 0.472786 0.5220328E-01 0.1969824E+00 0.1038355E+00 0.2550833E+01 0.2792561E-01 0.5376663E-01 -0.5828764E-01 -0.4521015E-02
92 2.922374 0.695491 1.717118 0.1718298E+00 0.7290474E+00 0.1736123E+01 0.5019821E+01 0.2523484E-01 0.2739949E+00 -0.3657279E+00 -0.9173304E-01
93 3.196933 1.088330 -1.817856 0.1995296E+00 0.7488409E+00 0.2162229E+01 0.6269542E+01 0.5244291E-01 0.3204272E+00 -0.4536442E+00 -0.1332170E+00
95 -2.987387 3.483925 0.209108 0.2599914E+00 0.9398799E+00 0.3639919E+01 0.7764960E+01 0.6397638E-02 0.4607354E+00 -0.6865008E+00 -0.2257654E+00
96 -0.706667 2.513712 -1.812345 0.1355387E+00 0.5753439E+00 0.1050016E+01 0.4283427E+01 0.3331098E-01 0.1985758E+00 -0.2533156E+00 -0.5473983E-01
97 -0.139309 2.960609 -3.180603 0.2653497E+00 0.9808233E+00 0.3901543E+01 0.7698158E+01 0.1227547E-02 0.4780761E+00 -0.7109464E+00 -0.2328703E+00
98 -0.727551 2.980059 2.212670 0.1016582E+00 0.4099738E+00 0.5248239E+00 0.3721871E+01 0.2477265E-01 0.1319069E+00 -0.1613203E+00 -0.2941341E-01
99 0.890878 -2.859109 2.168584 0.1728868E+00 0.6744938E+00 0.1630348E+01 0.5481570E+01 0.4888937E-01 0.2664692E+00 -0.3643149E+00 -0.9784572E-01
100 2.211937 -0.728525 2.990550 0.1017750E+00 0.4104707E+00 0.5261865E+00 0.3724485E+01 0.2487367E-01 0.1321115E+00 -0.1616052E+00 -0.2949377E-01
101 2.989075 3.464423 0.109676 0.2604436E+00 0.9329330E+00 0.3627711E+01 0.7845466E+01 0.5210670E-02 0.4604595E+00 -0.6876856E+00 -0.2272262E+00
102 -0.372901 0.342566 0.369055 0.1818310E+00 0.5364257E+00 0.1530157E+01 0.7496929E+01 0.7670487E-02 0.2569687E+00 -0.3798309E+00 -0.1228622E+00
103 -1.816939 -0.691138 2.556435 0.1354563E+00 0.5749969E+00 0.1048673E+01 0.4281668E+01 0.3332984E-01 0.1984139E+00 -0.2530786E+00 -0.5466468E-01
104 -3.178392 -0.116601 3.012941 0.2653825E+00 0.9809082E+00 0.3902606E+01 0.7699075E+01 0.1222110E-02 0.4781549E+00 -0.7110828E+00 -0.2329279E+00
106 0.202047 -2.976692 3.520872 0.2599686E+00 0.9395853E+00 0.3638590E+01 0.7766258E+01 0.6415015E-02 0.4606418E+00 -0.6863873E+00 -0.2257455E+00
108 1.620572 1.812892 -0.432579 0.3851732E-01 0.1445303E+00 0.4901291E-01 0.2094504E+01 0.9293827E-01 0.3670168E-01 -0.3727079E-01 -0.5691103E-03
109 1.834054 3.055515 -0.809723 0.1690551E+00 0.6546826E+00 0.1541073E+01 0.5440385E+01 0.4025452E-01 0.2575190E+00 -0.3513673E+00 -0.9384834E-01
110 -1.969415 0.737605 2.868465 0.1170538E+00 0.4698968E+00 0.7121969E+00 0.4107587E+01 0.2239875E-01 0.1587387E+00 -0.2000032E+00 -0.4126452E-01
111 -0.798922 1.846359 3.080012 0.1691080E+00 0.6549666E+00 0.1542318E+01 0.5440862E+01 0.4024913E-01 0.2576437E+00 -0.3515458E+00 -0.9390208E-01
112 2.757431 -0.469591 -1.788190 0.1589710E+00 0.6842104E+00 0.1481773E+01 0.4698437E+01 0.1811354E-01 0.2479817E+00 -0.3249108E+00 -0.7692911E-01
113 2.124819 0.868768 -2.854843 0.1728344E+00 0.6741917E+00 0.1629085E+01 0.5481255E+01 0.4893484E-01 0.2663410E+00 -0.3641340E+00 -0.9779304E-01
114 -2.861298 2.138185 0.909252 0.1727326E+00 0.6740027E+00 0.1627480E+01 0.5477411E+01 0.4877958E-01 0.2661584E+00 -0.3638161E+00 -0.9765769E-01
115 -1.802878 2.762838 -0.440288 0.1589487E+00 0.6840820E+00 0.1481126E+01 0.4698219E+01 0.1821072E-01 0.2479290E+00 -0.3248374E+00 -0.7690846E-01
116 -1.818033 3.206268 1.116048 0.1995523E+00 0.7488809E+00 0.2162750E+01 0.6270399E+01 0.5248595E-01 0.3204710E+00 -0.4537219E+00 -0.1332508E+00
117 -0.404060 -0.405136 -0.376032 0.2378024E+00 0.1163094E+01 0.4142306E+01 0.5407863E+01 0.1760662E-04 0.4559260E+00 -0.6210787E+00 -0.1651526E+00
118 -2.932117 -0.589110 1.635156 0.1664295E+00 0.6618961E+00 0.1550017E+01 0.5242526E+01 0.1320672E+00 0.2548997E+00 -0.3443253E+00 -0.8942564E-01
119 1.052521 -3.885574 -1.459023 0.3293283E+00 -0.1794582E+01 0.6366128E+01 -0.6030662E+01 0.4930080E-02 0.1518412E+00 -0.7523278E+00 -0.6004866E+00
120 2.739748 1.988762 0.585497 0.1240646E+00 0.5195638E+00 0.8521213E+00 0.4093114E+01 0.3608229E-01 0.1752037E+00 -0.2205165E+00 -0.4531277E-01
121 2.971524 2.193125 -0.735831 0.1016261E+00 0.4097598E+00 0.5243030E+00 0.3721856E+01 0.2492177E-01 0.1318378E+00 -0.1612356E+00 -0.2939780E-01
122 -3.871813 -1.494773 1.110998 0.3292862E+00 -0.1794447E+01 0.6364817E+01 -0.6029829E+01 0.4939533E-02 0.1517675E+00 -0.7521468E+00 -0.6003792E+00
123 0.815394 1.765684 -2.933174 0.1239770E+00 0.4796523E+00 0.7861292E+00 0.4428486E+01 0.1361347E-01 0.1684476E+00 -0.2169822E+00 -0.4853454E-01
124 2.517258 -1.833624 -0.680101 0.1356010E+00 0.5757067E+00 0.1051288E+01 0.4284006E+01 0.3322036E-01 0.1987149E+00 -0.2535031E+00 -0.5478823E-01
125 0.347195 -0.375296 0.365622 0.1818924E+00 0.5369608E+00 0.1532157E+01 0.7493674E+01 0.7787102E-02 0.2571522E+00 -0.3800642E+00 -0.1229120E+00
126 3.480229 0.121918 2.994133 0.2604570E+00 0.9329336E+00 0.3628021E+01 0.7846134E+01 0.5201139E-02 0.4604857E+00 -0.6877380E+00 -0.2272523E+00
127 3.471868 0.172085 -2.980962 0.2599694E+00 0.9398207E+00 0.3639322E+01 0.7764350E+01 0.6360714E-02 0.4606825E+00 -0.6864098E+00 -0.2257273E+00
128 1.781128 -2.944631 0.854885 0.1239339E+00 0.4795692E+00 0.7856813E+00 0.4426685E+01 0.1359447E-01 0.1683825E+00 -0.2168726E+00 -0.4849015E-01
129 1.591032 -2.943545 -0.564596 0.1663693E+00 0.6613941E+00 0.1548193E+01 0.5243344E+01 0.1320234E+00 0.2547289E+00 -0.3441092E+00 -0.8938034E-01
130 0.341452 0.342662 -0.354517 0.1818418E+00 0.5364288E+00 0.1530166E+01 0.7497631E+01 0.7675937E-02 0.2569858E+00 -0.3798645E+00 -0.1228786E+00
131 1.713847 2.916040 0.696272 0.1718756E+00 0.7290424E+00 0.1736673E+01 0.5022086E+01 0.2528593E-01 0.2740618E+00 -0.3658630E+00 -0.9180120E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.054709 1.317696 1.101125 0.2822340E-01 0.1137276E+00 0.1853821E-01 0.1585244E+01 -0.6799881E+01 0.2646652E-01 -0.2450114E-01 0.1965382E-02
47 0.004735 0.006505 2.720735 0.3971291E-02 0.1634417E-01 0.2188390E-03 0.4198911E+00 -0.1223082E+01 0.3009976E-02 -0.1933911E-02 0.1076065E-02
48 1.740991 0.563137 0.546860 0.7959801E-02 0.3291972E-01 0.8000611E-03 0.6642436E+00 -0.1365730E+01 0.6397733E-02 -0.4565536E-02 0.1832197E-02
49 2.692629 -0.009914 0.009453 0.3969128E-02 0.1633957E-01 0.2173816E-03 0.4196280E+00 -0.1205662E+01 0.3008950E-02 -0.1933009E-02 0.1075941E-02
53 -1.828095 -0.581150 0.514961 0.6862878E-02 0.2910350E-01 0.7468012E-03 0.5868292E+00 -0.1570169E+01 0.5562200E-02 -0.3848524E-02 0.1713676E-02
54 0.571692 0.538037 1.757193 0.7956303E-02 0.3289505E-01 0.7987234E-03 0.6642549E+00 -0.1365558E+01 0.6392954E-02 -0.4562145E-02 0.1830808E-02
56 -0.587079 0.472738 -1.805942 0.6885974E-02 0.2923267E-01 0.7523202E-03 0.5875169E+00 -0.1567722E+01 0.5587724E-02 -0.3867280E-02 0.1720444E-02
57 -0.574754 1.556024 -0.518203 0.1031903E-01 0.4467004E-01 0.1577081E-02 0.7545042E+00 -0.1429520E+01 0.8849328E-02 -0.6531147E-02 0.2318181E-02
58 -0.001544 2.690611 0.006428 0.3959150E-02 0.1629635E-01 0.2157107E-03 0.4189794E+00 -0.1199162E+01 0.3000551E-02 -0.1927015E-02 0.1073536E-02
59 0.536842 1.739601 0.578146 0.7948789E-02 0.3284827E-01 0.7963704E-03 0.6641541E+00 -0.1365460E+01 0.6383725E-02 -0.4555382E-02 0.1828343E-02
63 0.477006 -1.834017 -0.552059 0.6883227E-02 0.2922324E-01 0.7523837E-03 0.5873157E+00 -0.1568881E+01 0.5585677E-02 -0.3865543E-02 0.1720134E-02
64 1.076724 -2.056016 1.345680 0.2820927E-01 0.1136043E+00 0.1847844E-01 0.1585641E+01 -0.6702651E+01 0.2643970E-01 -0.2447833E-01 0.1961372E-02
65 1.421950 -1.020855 2.201316 0.2158731E-01 0.7628926E-01 0.6982397E-02 0.1511753E+01 -0.2424187E+01 0.1752031E-01 -0.1596831E-01 0.1552001E-02
68 1.555838 -0.541984 -0.554669 0.1034056E-01 0.4477877E-01 0.1585658E-02 0.7552910E+00 -0.1430124E+01 0.8872336E-02 -0.6549981E-02 0.2322356E-02
74 1.305862 1.065040 -2.046699 0.2821919E-01 0.1137187E+00 0.1853766E-01 0.1584974E+01 -0.6815207E+01 0.2646317E-01 -0.2449666E-01 0.1966511E-02
78 1.810168 1.806842 1.810142 0.1207053E-01 0.6039309E-01 0.2444502E-02 0.7247196E+00 -0.1246536E+01 0.1188918E-01 -0.8680096E-02 0.3209089E-02
79 2.133928 -1.018621 1.271507 0.2921249E-01 0.1183056E+00 0.2007879E-01 0.1613946E+01 -0.6681161E+01 0.2767338E-01 -0.2577036E-01 0.1903015E-02
84 -1.014846 1.257076 2.151736 0.2922640E-01 0.1185514E+00 0.2021615E-01 0.1611877E+01 -0.6960376E+01 0.2772067E-01 -0.2580348E-01 0.1917189E-02
85 -0.530748 -0.568067 1.587557 0.1031720E-01 0.4467370E-01 0.1577021E-02 0.7542193E+00 -0.1429334E+01 0.8849524E-02 -0.6530623E-02 0.2318902E-02
94 2.176435 1.407123 -1.017975 0.2161953E-01 0.7641016E-01 0.7003634E-02 0.1513116E+01 -0.2422815E+01 0.1755242E-01 -0.1600230E-01 0.1550119E-02
105 -1.019711 2.183922 1.431872 0.2164397E-01 0.7656364E-01 0.7040543E-02 0.1512929E+01 -0.2430404E+01 0.1758708E-01 -0.1603325E-01 0.1553829E-02
107 1.248213 2.123268 -1.013853 0.2921290E-01 0.1184356E+00 0.2015544E-01 0.1612212E+01 -0.6856140E+01 0.2769523E-01 -0.2578157E-01 0.1913663E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 0.001038 2.588187 0.017764 0.3956205E-02 0.1630413E-01 0.1855022E-03 0.4182605E+00 -0.7994717E+00 0.3001496E-02 -0.1926959E-02 0.1074537E-02
61 0.016524 0.008828 2.606007 0.3967151E-02 0.1635015E-01 0.1847515E-03 0.4190084E+00 -0.7753990E+00 0.3010477E-02 -0.1933416E-02 0.1077060E-02
69 2.586911 0.001548 0.012437 0.3965883E-02 0.1634791E-01 0.1860443E-03 0.4188425E+00 -0.7929704E+00 0.3009952E-02 -0.1932926E-02 0.1077026E-02
71 1.123542 1.120984 1.132279 0.4400610E-02 0.1803608E-01 0.1143436E-03 0.4515014E+00 -0.4180408E-02 0.3345319E-02 -0.2181617E-02 0.1163702E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 67 1 13 2.488509 2.489653 29
2 52 1 24 1.882576 1.882748 27
3 66 1 33 1.811087 1.811463 24
4 99 1 39 1.865473 1.865976 23
5 106 1 41 1.713576 1.713590 21
6 75 2 5 1.705587 1.705609 21
7 55 3 15 2.369672 2.371024 27
8 62 3 23 1.883640 1.884834 25
9 96 3 25 1.946790 1.946999 23
10 97 3 26 1.705528 1.705550 21
11 123 3 34 1.998091 1.999068 23
12 88 3 40 2.022742 2.023525 25
13 60 4 16 2.495244 2.496155 29
14 90 4 21 1.713619 1.713627 23
15 87 4 22 1.855791 1.856233 22
16 89 4 27 1.986365 1.986660 23
17 111 4 35 1.877062 1.877654 24
18 98 4 38 2.071498 2.072532 25
19 91 5 13 2.368640 2.369991 27
20 124 5 18 1.946581 1.946789 23
21 129 5 28 1.883998 1.885178 23
22 76 5 29 2.022435 2.023218 25
23 128 5 39 1.998198 1.999175 23
24 101 6 8 1.713522 1.713531 23
25 108 6 15 2.495793 2.496702 29
26 120 6 20 1.986009 1.986302 23
27 131 6 27 1.855703 1.856146 22
28 121 6 31 2.071667 2.072701 25
29 109 6 40 1.877193 1.877786 26
30 95 7 9 1.713539 1.713554 21
31 51 7 16 2.487172 2.488320 29
32 115 7 25 1.882925 1.883087 23
33 114 7 32 1.865815 1.866318 23
34 116 7 38 1.810942 1.811319 23
35 80 10 16 2.369867 2.371221 27
36 118 10 17 1.883807 1.884988 23
37 103 10 24 1.947021 1.947230 23
38 45 10 32 1.997517 1.998497 25
39 110 10 35 2.022591 2.023374 25
40 104 10 37 1.705477 1.705500 21
41 70 11 13 2.496400 2.497307 29
42 126 11 19 1.713502 1.713510 23
43 92 11 20 1.855763 1.856206 22
44 73 11 22 1.986012 1.986307 25
45 77 11 29 1.877210 1.877801 25
46 100 11 33 2.071049 2.072082 25
47 72 12 15 2.487083 2.488229 29
48 112 12 18 1.882853 1.883013 23
49 127 12 30 1.713569 1.713583 21
50 93 12 31 1.810998 1.811374 24
51 113 12 34 1.865605 1.866108 23
52 125 13 36 1.605086 1.605144 21
53 82 14 17 2.976873 2.984114 33
54 81 14 23 2.974196 2.981349 33
55 86 14 28 2.974877 2.982064 33
56 117 14 36 1.481055 1.481056 20
57 130 15 36 1.605227 1.605286 21
58 102 16 36 1.605247 1.605305 21
59 122 17 43 0.981300 0.981562 20
60 83 23 42 0.981300 0.981563 22
61 119 28 44 0.981270 0.981532 20

Timing

Factor
Cpu 23694.84
System 1250.13
Elapsed 25578.74


Report data Creative Commons License
This HTML file Creative Commons License