GENERAL INFO

Title: /PTaW P01Ta02W07O34-3H-iso-3604
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116072
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O34PTa2W7
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: -8
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.3634 eV
Kinetic Energy 356.4545 eV
Coulomb (Steric+OrbInt) Energy 7.0065 eV
XC Energy -373.9434 eV
Solvation -79.5945 eV
Total Bonding Energy -411.4404 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053051
Orthogonalized Fragments: 0.00044770266663
SCF: 0.00031199040506

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
-28.20253547 6.95103166 -4.67525316 29.42036438

Quadrupole moment

XX YY ZZ XY XZ YZ
79.95887719 26.39906368 -12.31296863 -30.42707152 13.56856247 -49.53180566

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.959942 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.969 40.984 198.604 288.556
Internal Energy (kcal.mol-1): 0.889 0.889 123.042 124.819
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.049 193.010
G (kJ.mol-1 // kcal.mol-1) -39533.2 // -9448.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.436469 -3.095214 -1.880917
W -0.452078 3.096755 1.743151
W -0.079178 -0.098216 -3.610336
W 2.505577 2.570033 -0.033722
W -0.099661 -0.169631 3.615159
W 3.013922 -0.647301 -1.922569
W -0.495328 3.124226 -1.712882
O -0.037148 0.169202 -5.356513
O 3.873430 3.672192 -0.053545
O -0.184840 0.105767 5.359594
O 0.476260 -0.669609 -1.291715
O -1.694532 -0.003212 -0.020084
O 0.291091 1.545631 -0.010179
O 0.483719 -0.669714 1.255680
O -1.345680 -3.185988 1.297509
O 0.048525 1.751718 -2.949827
O -1.808994 -0.163538 3.132833
O 2.958640 1.342066 -1.354215
O -2.175989 2.172513 -1.542450
O 3.287002 -0.877381 -0.057843
O -2.164322 2.206909 1.527381
O 0.979516 -3.397015 -0.093691
O 0.058717 1.757862 2.958166
O -1.306013 -3.108593 -1.492296
O 2.956226 1.384032 1.315451
O -1.811422 -0.210908 -3.265196
O 2.019384 -0.045328 -3.397178
O -0.968910 4.415853 -2.796578
O 1.351816 3.525108 -1.372673
O 0.085707 -2.086990 3.523337
O 2.442372 -2.400000 -2.140051
O -0.871167 3.959831 -0.007743
O 2.449728 -2.478724 2.076280
O 0.750548 -4.775711 2.567435
O 1.931606 -0.093263 3.462812
O 0.210515 -2.017350 -3.526104
O 1.366157 3.537095 1.316740
O 0.709755 -4.672506 -2.625547
O 4.652194 -0.701111 -2.564161
O -0.914270 4.415436 2.799043
O 4.667880 -0.664852 2.581910
Ta 2.991880 -0.607018 1.923250
Ta 0.575026 -3.124055 1.877707
P -0.163262 0.000364 -0.008387
H -2.089269 1.295928 1.110137
H -2.088499 1.279967 -1.078726
H -1.453400 -3.011360 0.325752

Total CPs

Type CP Number
3,-3 47
3,+1 31
3,-1 66
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.436469 -3.095214 -1.880917 0.4361415E+07
2 -0.452078 3.096755 1.743151 0.4361415E+07
3 -0.079178 -0.098216 -3.610336 0.4361415E+07
4 2.505577 2.570033 -0.033722 0.4361415E+07
5 -0.099661 -0.169631 3.615159 0.4361415E+07
6 3.013922 -0.647301 -1.922569 0.4361415E+07
7 -0.495328 3.124226 -1.712882 0.4361415E+07
8 -0.037148 0.169202 -5.356513 0.3191857E+03
9 3.873430 3.672192 -0.053545 0.3192248E+03
10 -0.184840 0.105767 5.359594 0.3191761E+03
11 0.476260 -0.669609 -1.291715 0.3188046E+03
12 -1.694532 -0.003212 -0.020084 0.3189071E+03
13 0.291091 1.545631 -0.010179 0.3187732E+03
14 0.483719 -0.669714 1.255680 0.3187780E+03
15 -1.345680 -3.185988 1.297509 0.3186328E+03
16 0.048525 1.751718 -2.949827 0.3188356E+03
17 -1.808994 -0.163538 3.132833 0.3192234E+03
18 2.958640 1.342066 -1.354215 0.3189142E+03
19 -2.175989 2.172513 -1.542450 0.3187135E+03
20 3.287002 -0.877381 -0.057843 0.3188460E+03
21 -2.164322 2.206909 1.527381 0.3187097E+03
22 0.979516 -3.397015 -0.093691 0.3188353E+03
23 0.058717 1.757862 2.958166 0.3188709E+03
24 -1.306013 -3.108593 -1.492296 0.3191752E+03
25 2.956226 1.384032 1.315451 0.3189050E+03
26 -1.811422 -0.210908 -3.265196 0.3192330E+03
27 2.019384 -0.045328 -3.397178 0.3189578E+03
28 -0.968910 4.415853 -2.796578 0.3192442E+03
29 1.351816 3.525108 -1.372673 0.3189258E+03
30 0.085707 -2.086990 3.523337 0.3188552E+03
31 2.442372 -2.400000 -2.140051 0.3189684E+03
32 -0.871167 3.959831 -0.007743 0.3189248E+03
33 2.449728 -2.478724 2.076280 0.3188520E+03
34 0.750548 -4.775711 2.567435 0.3190860E+03
35 1.931606 -0.093263 3.462812 0.3188894E+03
36 0.210515 -2.017350 -3.526104 0.3188775E+03
37 1.366157 3.537095 1.316740 0.3189244E+03
38 0.709755 -4.672506 -2.625547 0.3191861E+03
39 4.652194 -0.701111 -2.564161 0.3192027E+03
40 -0.914270 4.415436 2.799043 0.3192436E+03
41 4.667880 -0.664852 2.581910 0.3190797E+03
42 2.991880 -0.607018 1.923250 0.3882647E+07
43 0.575026 -3.124055 1.877707 0.3882647E+07
44 -0.163262 0.000364 -0.008387 0.2439615E+04
45 -2.089269 1.295928 1.110137 0.4312166E+00
46 -2.088499 1.279967 -1.078726 0.4267454E+00
47 -1.453400 -3.011360 0.325752 0.4497164E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 0.564554 -1.800342 -0.002841 0.7453280E-02 0.3034571E-01 0.7069201E-03 0.6457952E+00 -0.1403128E+01 0.5874166E-02 -0.4161903E-02 0.1712263E-02
49 -0.525873 -3.170984 -0.098594 0.1293067E-01 0.5763926E-01 0.2587417E-02 0.8516537E+00 -0.1420489E+01 0.1165191E-01 -0.8893996E-02 0.2757910E-02
51 -1.296743 -1.777774 -0.156389 0.3686356E-02 0.1354178E-01 0.1516598E-03 0.4476440E+00 -0.1370961E+01 0.2509543E-02 -0.1633640E-02 0.8759029E-03
52 1.492010 1.474231 -2.148211 0.4774637E-02 0.1944034E-01 0.4472379E-03 0.4798917E+00 -0.3709038E+01 0.3628775E-02 -0.2397466E-02 0.1231309E-02
55 1.467102 -1.438858 -2.904122 0.1234066E-01 0.5740546E-01 0.2123569E-02 0.7910860E+00 -0.1236209E+01 0.1145977E-01 -0.8568177E-02 0.2891595E-02
58 2.091707 -2.103951 0.017022 0.4341590E-02 0.1728132E-01 0.3427264E-03 0.4607347E+00 -0.3077741E+01 0.3211975E-02 -0.2103619E-02 0.1108356E-02
59 0.324427 -1.567081 2.226443 0.2171542E-01 0.8101455E-01 0.8344026E-02 0.1437685E+01 -0.2941300E+01 0.1835548E-01 -0.1645733E-01 0.1898154E-02
67 0.325704 -1.452552 -2.299623 0.2486787E-01 0.9871927E-01 0.1361697E-01 0.1478911E+01 -0.5138475E+01 0.2253642E-01 -0.2039303E-01 0.2143395E-02
69 1.400834 -1.491996 2.850124 0.1145612E-01 0.4703783E-01 0.1373668E-02 0.8528948E+00 -0.1197662E+01 0.9511234E-02 -0.7263012E-02 0.2248222E-02
75 1.376526 -1.583177 -1.695592 0.2016125E-01 0.7625676E-01 0.7841924E-02 0.1349576E+01 -0.3980284E+01 0.1699756E-01 -0.1493092E-01 0.2066634E-02
76 1.649594 -0.643972 -0.014518 0.7062714E-02 0.2834317E-01 0.6408708E-03 0.6320977E+00 -0.1444469E+01 0.5470347E-02 -0.3854901E-02 0.1615445E-02
77 1.508938 -1.461832 1.654068 0.1960980E-01 0.6943107E-01 0.6840192E-02 0.1415298E+01 -0.5963313E+01 0.1566625E-01 -0.1397473E-01 0.1691520E-02
78 1.492343 0.659393 -0.908672 0.6743053E-02 0.2715554E-01 0.5562557E-03 0.6107297E+00 -0.1385126E+01 0.5216952E-02 -0.3645020E-02 0.1571933E-02
79 1.498517 0.665401 0.885752 0.6798600E-02 0.2701776E-01 0.5562910E-03 0.6222948E+00 -0.1395780E+01 0.5203503E-02 -0.3652565E-02 0.1550938E-02
81 1.239337 -0.369259 -2.312633 0.2228637E-01 0.8828642E-01 0.1121159E-01 0.1377584E+01 -0.8025943E+01 0.1978199E-01 -0.1749237E-01 0.2289618E-02
82 -1.066954 1.428138 -0.702026 0.1264035E-01 0.5394639E-01 0.2537253E-02 0.8761579E+00 -0.1560409E+01 0.1096046E-01 -0.8434328E-02 0.2526134E-02
83 -1.415733 1.192654 2.462326 0.8916501E-02 0.4107493E-01 0.1263161E-02 0.6432213E+00 -0.1372281E+01 0.7946667E-02 -0.5624600E-02 0.2322066E-02
84 -1.475822 1.139219 -2.497127 0.8252519E-02 0.3714644E-01 0.1126473E-02 0.6251825E+00 -0.1462867E+01 0.7158711E-02 -0.5030812E-02 0.2127899E-02
87 -1.073834 1.419532 0.690213 0.1230349E-01 0.5215406E-01 0.2350219E-02 0.8663747E+00 -0.1547712E+01 0.1057505E-01 -0.8111584E-02 0.2463465E-02
92 -1.812693 2.467285 -0.008289 0.7755163E-02 0.3359502E-01 0.9606784E-03 0.6232417E+00 -0.1500513E+01 0.6471578E-02 -0.4544403E-02 0.1927176E-02
94 0.118962 0.935858 1.576727 0.8369101E-02 0.3462517E-01 0.9380885E-03 0.6865717E+00 -0.1422036E+01 0.6761390E-02 -0.4866486E-02 0.1894904E-02
97 -0.303336 2.712805 0.048846 0.2469412E-01 0.9294244E-01 0.1183138E-01 0.1552584E+01 -0.3969465E+01 0.2150295E-01 -0.1977028E-01 0.1732665E-02
98 0.111520 0.939739 -1.574273 0.8674783E-02 0.3625602E-01 0.1016010E-02 0.6960879E+00 -0.1409211E+01 0.7094227E-02 -0.5124449E-02 0.1969778E-02
106 1.401007 -0.432430 2.186758 0.2160262E-01 0.7994188E-01 0.8507811E-02 0.1444384E+01 -0.3637729E+01 0.1813476E-01 -0.1628406E-01 0.1850707E-02
107 1.506934 1.415675 2.178283 0.4713226E-02 0.1881982E-01 0.4053548E-03 0.4851338E+00 -0.2878199E+01 0.3517058E-02 -0.2329162E-02 0.1187896E-02
112 0.608620 3.474127 -0.017633 0.1276608E-01 0.6060152E-01 0.2213846E-02 0.7929128E+00 -0.1174663E+01 0.1210241E-01 -0.9054437E-02 0.3047972E-02
113 3.026436 0.597317 -0.007687 0.1227877E-01 0.5897460E-01 0.2390942E-02 0.7636121E+00 -0.1294409E+01 0.1170551E-01 -0.8667360E-02 0.3038145E-02
121 -1.323202 -0.063003 -1.679147 0.5786744E-02 0.2274774E-01 0.5259477E-03 0.5650220E+00 -0.1939606E+01 0.4326831E-02 -0.2966726E-02 0.1360104E-02
127 -1.243609 -0.078003 1.605497 0.6560849E-02 0.2654036E-01 0.6704008E-03 0.5969984E+00 -0.1721875E+01 0.5083582E-02 -0.3532076E-02 0.1551507E-02
131 0.900414 2.488237 -0.638028 0.2556169E-01 0.1011952E+00 0.1422241E-01 0.1510437E+01 -0.4653053E+01 0.2323457E-01 -0.2117034E-01 0.2064224E-02
135 0.914614 2.489735 0.599282 0.2558136E-01 0.1013604E+00 0.1429346E-01 0.1509908E+01 -0.4744881E+01 0.2327028E-01 -0.2120045E-01 0.2069829E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.377976 -3.059713 -0.298378 0.3369566E-01 0.1051377E+00 0.4516552E-01 0.2303977E+01 0.1660764E-01 0.2761606E-01 -0.2894770E-01 -0.1331642E-02
54 -0.701730 3.808989 2.312583 0.2345888E+00 0.8650879E+00 0.2973255E+01 0.7107742E+01 0.6468242E-02 0.4003822E+00 -0.5844925E+00 -0.1841102E+00
56 1.711262 -0.647345 -1.589374 0.2874057E-01 0.1057927E+00 0.2377044E-01 0.1756506E+01 0.8774873E-01 0.2537486E-01 -0.2430153E-01 0.1073328E-02
60 1.023980 -0.073398 -3.480105 0.9428373E-01 0.3818547E+00 0.4388291E+00 0.3524598E+01 0.9195058E-02 0.1197210E+00 -0.1439783E+00 -0.2425729E-01
62 0.004670 -1.186998 3.550178 0.1484843E+00 0.5687017E+00 0.1148413E+01 0.5045018E+01 0.1881295E-01 0.2143299E+00 -0.2864843E+00 -0.7215445E-01
63 0.319487 -2.507162 -2.741191 0.1297865E+00 0.5148257E+00 0.8807677E+00 0.4453163E+01 0.3223097E-01 0.1813294E+00 -0.2339524E+00 -0.5262298E-01
64 0.445516 -1.849901 -1.556446 0.3717905E-01 0.1405734E+00 0.4721313E-01 0.2030208E+01 0.2563677E-01 0.3532028E-01 -0.3549721E-01 -0.1769338E-03
65 0.515138 -1.862545 1.531200 0.3309608E-01 0.1350784E+00 0.4202076E-01 0.1740423E+01 0.1777619E-01 0.3230864E-01 -0.3084767E-01 0.1460970E-02
66 0.314669 -2.562379 2.739664 0.1191682E+00 0.4962511E+00 0.7858075E+00 0.4007246E+01 0.2294512E-01 0.1655668E+00 -0.2070709E+00 -0.4150408E-01
70 0.669298 -4.011243 2.248597 0.2080983E+00 0.7746967E+00 0.2317202E+01 0.6500233E+01 0.6843443E-02 0.3389374E+00 -0.4842005E+00 -0.1452632E+00
71 0.583730 -3.946239 -2.283180 0.2265466E+00 0.8288154E+00 0.2743162E+01 0.6999782E+01 0.8942512E-02 0.3798662E+00 -0.5525286E+00 -0.1726624E+00
72 1.484936 -2.712957 -2.011986 0.8749265E-01 0.3508520E+00 0.3675478E+00 0.3386688E+01 0.8539215E-03 0.1079848E+00 -0.1282565E+00 -0.2027176E-01
73 1.564701 -2.769715 1.977817 0.1242921E+00 0.5154255E+00 0.8517618E+00 0.4138598E+01 0.3742557E-02 0.1747850E+00 -0.2207137E+00 -0.4592866E-01
80 3.139656 -0.743203 0.872408 0.1123200E+00 0.4912093E+00 0.7294935E+00 0.3668105E+01 0.2116260E-01 0.1569435E+00 -0.1910847E+00 -0.3414119E-01
88 -1.955469 0.948773 2.258818 0.1149382E-01 0.4607343E-01 0.3849860E-02 0.8755277E+00 0.4315708E+00 0.9359679E-02 -0.7201000E-02 0.2158679E-02
89 -1.944927 0.942030 -2.365070 0.9609554E-02 0.3797008E-01 0.2559031E-02 0.7882737E+00 0.1939742E+00 0.7575465E-02 -0.5658408E-02 0.1917056E-02
90 -0.751046 3.821709 -2.297402 0.2346537E+00 0.8663084E+00 0.2976501E+01 0.7101005E+01 0.5443383E-02 0.4007039E+00 -0.5848307E+00 -0.1841268E+00
91 -0.688774 3.552107 -0.797635 0.1459302E+00 0.5734258E+00 0.1124048E+01 0.4860839E+01 0.4262130E-01 0.2117097E+00 -0.2800630E+00 -0.6835329E-01
93 -0.667890 3.536719 0.807899 0.1253661E+00 0.4921989E+00 0.8035701E+00 0.4396487E+01 0.2603621E-01 0.1721976E+00 -0.2213454E+00 -0.4914784E-01
95 -0.213799 2.380858 -2.360535 0.1454062E+00 0.6067477E+00 0.1179832E+01 0.4566428E+01 0.1638986E-01 0.2165692E+00 -0.2814515E+00 -0.6488227E-01
96 -0.106249 2.291056 -0.845894 0.4229871E-01 0.1604432E+00 0.6316511E-01 0.2205483E+01 0.1620915E-01 0.4148449E-01 -0.4285817E-01 -0.1373681E-02
99 -0.189177 2.368234 2.381950 0.1640717E+00 0.6846894E+00 0.1527075E+01 0.4948904E+01 0.2713549E-01 0.2553008E+00 -0.3394293E+00 -0.8412846E-01
100 -0.013946 0.877543 -3.246878 0.1303038E+00 0.5389851E+00 0.9307584E+00 0.4281851E+01 0.1485728E-02 0.1859914E+00 -0.2372366E+00 -0.5124516E-01
101 -0.056244 0.045546 -4.552360 0.2255670E+00 0.8304905E+00 0.2732289E+01 0.6935395E+01 0.1655162E-01 0.3784059E+00 -0.5491892E+00 -0.1707833E+00
102 0.023563 0.620780 -0.009848 0.1810223E+00 0.5122694E+00 0.1446860E+01 0.7792348E+01 0.3145770E-02 0.2517025E+00 -0.3753376E+00 -0.1236351E+00
103 -0.017960 0.841812 3.257273 0.1080841E+00 0.4443955E+00 0.6138337E+00 0.3802884E+01 0.6218083E-02 0.1444820E+00 -0.1778650E+00 -0.3338307E-01
104 0.190713 -0.371809 -2.404998 0.4138529E-01 0.1575896E+00 0.6158627E-01 0.2165188E+01 0.1133934E-01 0.4048207E-01 -0.4156673E-01 -0.1084661E-02
109 1.704560 -0.625413 1.558357 0.2892093E-01 0.1156668E+00 0.2936154E-01 0.1623398E+01 0.5238895E-01 0.2710168E-01 -0.2528666E-01 0.1815015E-02
110 2.417077 -0.332889 2.733517 0.1434010E+00 0.5789631E+00 0.1134440E+01 0.4676087E+01 0.2240384E-01 0.2092972E+00 -0.2738537E+00 -0.6455647E-01
114 2.739422 1.901107 -0.731874 0.1731099E+00 0.7160859E+00 0.1709295E+01 0.5174297E+01 0.3156533E-01 0.2737327E+00 -0.3684439E+00 -0.9471123E-01
115 2.737588 1.925988 0.683295 0.1773093E+00 0.7243760E+00 0.1783027E+01 0.5323555E+01 0.1710494E-01 0.2814066E+00 -0.3817193E+00 -0.1003126E+00
116 3.243288 3.165574 -0.044362 0.2316577E+00 0.8511366E+00 0.2885300E+01 0.7074436E+01 0.5668529E-03 0.3927441E+00 -0.5727040E+00 -0.1799599E+00
117 -0.085223 2.278563 0.849736 0.4187268E-01 0.1581238E+00 0.6137359E-01 0.2200394E+01 0.1790697E-01 0.4085125E-01 -0.4217154E-01 -0.1320293E-02
118 0.079726 -1.115297 -3.546855 0.1430099E+00 0.5542586E+00 0.1072129E+01 0.4862327E+01 0.3364371E-01 0.2046675E+00 -0.2707704E+00 -0.6610289E-01
119 2.975125 0.396864 -1.612463 0.1012367E+00 0.4185612E+00 0.5308056E+00 0.3620354E+01 0.1008263E-01 0.1328994E+00 -0.1611584E+00 -0.2825906E-01
120 2.967220 0.440218 1.594423 0.9586976E-01 0.4200664E+00 0.5205926E+00 0.3294311E+01 0.1884992E-01 0.1276706E+00 -0.1503247E+00 -0.2265402E-01
122 3.898162 -0.676675 -2.269350 0.2297218E+00 0.8288666E+00 0.2794793E+01 0.7163616E+01 0.6006095E-02 0.3855479E+00 -0.5638791E+00 -0.1783312E+00
123 3.891782 -0.638546 2.277720 0.2063108E+00 0.7666363E+00 0.2271510E+01 0.6474809E+01 0.1424221E-02 0.3345987E+00 -0.4775383E+00 -0.1429396E+00
124 0.094840 -0.269911 -0.526496 0.1921795E+00 0.6085965E+00 0.1837337E+01 0.7246506E+01 0.1251654E-01 0.2851910E+00 -0.4182329E+00 -0.1330419E+00
125 0.098349 -0.270536 0.502797 0.1969143E+00 0.6608773E+00 0.2040857E+01 0.6949514E+01 0.1391591E-01 0.3015119E+00 -0.4378044E+00 -0.1362926E+00
126 0.186762 -0.406586 2.390261 0.3841729E-01 0.1467892E+00 0.5161963E-01 0.2053352E+01 0.2348788E-01 0.3702362E-01 -0.3734994E-01 -0.3263119E-03
128 -0.145719 -0.021395 4.556079 0.2249442E+00 0.8253360E+00 0.2709529E+01 0.6946624E+01 0.1873494E-01 0.3764434E+00 -0.5465529E+00 -0.1701095E+00
129 0.973045 -0.129660 3.515904 0.1130780E+00 0.4591366E+00 0.6535107E+00 0.3968579E+01 0.1958025E-02 0.1524444E+00 -0.1901047E+00 -0.3766028E-01
130 1.372425 2.018619 -0.022228 0.4249179E-01 0.1638428E+00 0.6616194E-01 0.2176177E+01 0.1705015E-01 0.4216342E-01 -0.4336614E-01 -0.1202719E-02
132 1.888313 3.069666 0.673926 0.1195775E+00 0.4747091E+00 0.7337229E+00 0.4213099E+01 0.2719893E-01 0.1624514E+00 -0.2062255E+00 -0.4377409E-01
134 0.488147 3.322365 -1.520388 0.1515146E+00 0.5949418E+00 0.1221628E+01 0.4987652E+01 0.3673205E-01 0.2227971E+00 -0.2968587E+00 -0.7406162E-01
136 2.468122 -0.323438 -2.699591 0.1691349E+00 0.6630135E+00 0.1546683E+01 0.5376249E+01 0.3437083E-01 0.2590242E+00 -0.3522950E+00 -0.9327079E-01
137 3.147562 -0.760732 -0.924728 0.1567359E+00 0.6506629E+00 0.1381929E+01 0.4825453E+01 0.1296673E-01 0.2392665E+00 -0.3158672E+00 -0.7660073E-01
138 -1.930611 0.872757 -0.727005 0.4656858E-01 0.1212614E+00 0.8594696E-01 0.3425408E+01 0.3159236E-02 0.3751730E-01 -0.4471925E-01 -0.7201954E-02
139 -1.926358 0.881011 0.724333 0.4075888E-01 0.1129666E+00 0.6444745E-01 0.2944648E+01 0.1983837E-03 0.3268806E-01 -0.3713446E-01 -0.4446404E-02
140 -1.012298 -0.160022 -3.420549 0.2234690E+00 0.8715364E+00 0.2791373E+01 0.6506636E+01 0.1421519E-01 0.3815381E+00 -0.5451922E+00 -0.1636541E+00
141 -1.019310 -0.165814 3.349755 0.2200447E+00 0.8643016E+00 0.2711293E+01 0.6394396E+01 0.1837269E-01 0.3743289E+00 -0.5325823E+00 -0.1582535E+00
142 -0.785580 0.000555 -0.013485 0.2153021E+00 0.8468462E+00 0.2796417E+01 0.6293455E+01 0.6997717E-02 0.3632072E+00 -0.5147029E+00 -0.1514957E+00
143 -2.104268 1.498969 1.202991 0.3095738E+00 -0.1560173E+01 0.5328023E+01 -0.6257210E+01 0.1849349E-02 0.1467349E+00 -0.6835131E+00 -0.5367782E+00
144 -0.501225 -3.098448 -1.669261 0.2152185E+00 0.8245209E+00 0.2544580E+01 0.6459680E+01 0.1301487E-01 0.3593427E+00 -0.5125551E+00 -0.1532125E+00
145 0.515410 3.316761 1.503235 0.1520444E+00 0.5979306E+00 0.1230688E+01 0.4991678E+01 0.4290328E-01 0.2240166E+00 -0.2985506E+00 -0.7453398E-01
146 2.693108 -1.597779 1.998329 0.1370436E+00 0.5570494E+00 0.1036597E+01 0.4506271E+01 0.9772775E-02 0.1974339E+00 -0.2556054E+00 -0.5817152E-01
147 -1.373390 2.598830 -1.606045 0.1468346E+00 0.5568911E+00 0.1116030E+01 0.5056967E+01 0.9499929E-01 0.2101560E+00 -0.2810892E+00 -0.7093323E-01
148 -1.347341 2.604616 1.611749 0.1459168E+00 0.5511745E+00 0.1098108E+01 0.5056299E+01 0.9398561E-01 0.2079834E+00 -0.2781731E+00 -0.7018974E-01
149 2.694296 -1.580581 -2.033867 0.1780718E+00 0.6929606E+00 0.1723719E+01 0.5604842E+01 0.4618754E-01 0.2773240E+00 -0.3814079E+00 -0.1040839E+00
150 -0.432732 -3.149541 1.550078 0.1226664E+00 0.4851845E+00 0.8026428E+00 0.4301128E+01 0.1090853E+00 0.1678158E+00 -0.2143354E+00 -0.4651964E-01
151 1.880292 3.063971 -0.735121 0.1210395E+00 0.4839242E+00 0.7577016E+00 0.4217427E+01 0.3086752E-01 0.1656922E+00 -0.2104033E+00 -0.4471110E-01
152 -1.428413 -3.050102 0.546722 0.3215911E+00 -0.1594378E+01 0.5623448E+01 -0.6524220E+01 0.3268463E-02 0.1676900E+00 -0.7339746E+00 -0.5662845E+00
153 0.778977 -3.259921 0.832363 0.1097911E+00 0.4704187E+00 0.6813982E+00 0.3687573E+01 0.2618262E-01 0.1506824E+00 -0.1837602E+00 -0.3307775E-01
154 0.721154 -3.244970 -0.924119 0.1597154E+00 0.6498184E+00 0.1417658E+01 0.4985775E+01 0.1129324E-01 0.2432967E+00 -0.3241389E+00 -0.8084214E-01
155 -2.106306 1.478917 -1.181918 0.3050607E+00 -0.1519216E+01 0.5147846E+01 -0.6270526E+01 0.1309959E-02 0.1437258E+00 -0.6672557E+00 -0.5235299E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.438181 1.977837 -0.002390 0.6745583E-02 0.2932882E-01 0.3861254E-03 0.5658279E+00 -0.6245443E+00 0.5579598E-02 -0.3826990E-02 0.1752607E-02
57 -0.925924 0.715948 1.688495 0.4727717E-02 0.1932098E-01 0.1398089E-03 0.4749740E+00 -0.4655629E+00 0.3602537E-02 -0.2374829E-02 0.1227708E-02
61 -0.838757 -1.833288 -0.070793 0.3585689E-02 0.1390436E-01 0.1122621E-03 0.4163097E+00 -0.8121904E+00 0.2558582E-02 -0.1641073E-02 0.9175083E-03
68 1.240831 -1.351196 2.548598 0.1094701E-01 0.4357816E-01 0.6979932E-03 0.8534340E+00 -0.5377511E+00 0.8812655E-02 -0.6730770E-02 0.2081885E-02
74 1.617243 -1.669063 -0.008991 0.3667506E-02 0.1491885E-01 0.9968009E-04 0.4028679E+00 -0.2362734E+00 0.2736905E-02 -0.1744098E-02 0.9928072E-03
85 -1.011622 0.647642 -1.746931 0.4627491E-02 0.1876064E-01 0.1431607E-03 0.4719994E+00 -0.5470357E+00 0.3495732E-02 -0.2301304E-02 0.1194428E-02
86 1.190772 1.090364 -1.695623 0.3934609E-02 0.1645869E-01 0.1173604E-03 0.4105700E+00 -0.2004710E+00 0.3024675E-02 -0.1934678E-02 0.1089997E-02
105 1.265064 -1.288013 -2.546721 0.1140502E-01 0.5138348E-01 0.9702035E-03 0.7749663E+00 -0.3521583E+00 0.1022310E-01 -0.7600329E-02 0.2622771E-02
108 1.817446 0.324426 -0.012914 0.4161016E-02 0.1659694E-01 0.1109859E-03 0.4469416E+00 -0.4227563E+00 0.3075235E-02 -0.2001234E-02 0.1074001E-02
111 1.188634 1.090688 1.691338 0.3891864E-02 0.1602570E-01 0.1108956E-03 0.4140558E+00 -0.2623433E+00 0.2947431E-02 -0.1888437E-02 0.1058995E-02
133 0.552275 3.151454 -0.013831 0.1233604E-01 0.5665763E-01 0.1243727E-02 0.8010282E+00 -0.6209791E+00 0.1133395E-01 -0.8503499E-02 0.2830454E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 64 1 13 2.496458 2.497513 29
2 154 1 24 1.892132 1.892404 25
3 144 1 26 1.785343 1.785404 22
4 72 1 33 2.138720 2.139216 25
5 63 1 39 1.979769 1.980358 26
6 71 1 41 1.765506 1.765530 22
7 101 2 5 1.767035 1.767057 22
8 117 3 15 2.456104 2.457255 27
9 148 3 23 1.941690 1.942831 23
10 99 3 25 1.878778 1.879324 26
11 93 3 34 1.996539 1.997064 23
12 145 3 40 1.918777 1.919270 23
13 54 3 43 1.751413 1.751422 26
14 109 4 16 2.596238 2.597593 29
15 80 4 22 2.021120 2.021435 27
16 120 4 27 2.082059 2.082281 25
17 146 4 35 1.954644 1.954876 23
18 110 4 38 1.938653 1.938967 25
19 123 4 44 1.801708 1.801719 24
20 104 5 13 2.451735 2.453002 27
21 100 5 18 1.968461 1.968775 23
22 140 5 28 1.769885 1.769943 23
23 60 5 29 2.110022 2.110530 28
24 118 5 39 1.942702 1.943235 24
25 116 6 8 1.756749 1.756757 23
26 130 6 15 2.440062 2.441213 27
27 114 6 20 1.859266 1.859705 24
28 115 6 27 1.852012 1.852294 24
29 151 6 31 2.009010 2.009565 24
30 132 6 40 2.014258 2.014802 25
31 128 7 9 1.768093 1.768115 23
32 126 7 16 2.481442 2.482596 29
33 141 7 19 1.776090 1.776224 24
34 103 7 25 2.042536 2.042758 25
35 62 7 32 1.928485 1.928906 25
36 129 7 38 2.038403 2.038893 26
37 65 10 16 2.533583 2.534881 29
38 150 10 17 2.007381 2.008315 24
39 153 10 24 2.030893 2.031153 25
40 66 10 32 2.005751 2.006139 25
41 73 10 35 1.992584 1.992895 25
42 70 10 37 1.798471 1.798472 22
43 56 11 13 2.614995 2.615880 29
44 119 11 20 2.069702 2.070041 25
45 137 11 22 1.898608 1.898998 25
46 136 11 29 1.877751 1.878215 24
47 149 11 33 1.856319 1.856629 22
48 122 11 42 1.760247 1.760265 25
49 96 12 15 2.451451 2.452641 27
50 95 12 18 1.926029 1.926553 25
51 147 12 21 1.938925 1.940065 23
52 90 12 30 1.751279 1.751283 21
53 134 12 31 1.920518 1.921056 25
54 91 12 34 1.935714 1.936209 23
55 124 13 36 1.582651 1.582664 22
56 142 14 36 1.531319 1.531390 21
57 139 14 45 1.766630 1.774027 25
58 138 14 46 1.709527 1.714293 22
59 102 15 36 1.610680 1.610711 23
60 125 16 36 1.570177 1.570244 22
61 152 17 47 0.993182 0.993240 18
62 88 19 23 2.884918 2.903301 33
63 89 21 28 2.963352 2.970919 33
64 155 21 46 1.009620 1.009686 18
65 143 23 45 1.004795 1.004870 19
66 50 26 47 1.826602 1.832938 24

Timing

Factor
Cpu 38118.16
System 464.32
Elapsed 39306.63


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