GENERAL INFO

Title: /PMoW P01Mo03W06O31-1H-iso-242496
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115140
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O31PW6
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: -2
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 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -301.4781 eV
Kinetic Energy 313.6661 eV
Coulomb (Steric+OrbInt) Energy -71.1187 eV
XC Energy -287.2120 eV
Solvation -5.8963 eV
Total Bonding Energy -352.0391 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000057708
Orthogonalized Fragments: 0.00040855564465
SCF: 0.00027492516062

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
-12.68291113 -8.36283335 -0.14279441 15.19255102

Quadrupole moment

XX YY ZZ XY XZ YZ
14.78912383 18.81420684 -10.59242911 -5.37028839 5.60437560 -9.41883544

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.178981 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.534 40.450 194.911 283.895
Internal Energy (kcal.mol-1): 0.889 0.889 103.718 105.495
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 171.163 177.124
G (kJ.mol-1 // kcal.mol-1) -33876.9 // -8096.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.406571 -2.369764 2.896160
Mo 2.171778 -2.613586 -0.100923
Mo 2.410560 2.837524 -0.037382
O 3.474790 -3.740353 -0.194307
O 3.549405 4.091688 0.242545
O -3.557257 3.980225 -0.018419
O 0.984624 -0.853677 0.894894
O -0.906672 -0.912477 -0.884219
O 0.887045 0.950875 -0.896486
O -0.841561 0.904145 0.959935
O -3.194440 -1.134866 0.980397
O 2.725482 -1.195157 -1.382044
O 4.080810 0.253864 3.515831
O 3.073791 1.320375 1.145118
O 0.234929 3.504214 4.037869
O 1.277563 1.103364 3.089093
O -1.194823 0.934520 -3.376365
O -1.177183 -1.321545 2.780849
O -1.377051 2.622123 -1.203191
O -0.193662 3.439561 -3.686261
O 1.141564 3.118983 1.349876
O 0.966496 -3.301737 -1.125729
O 3.418884 -1.478884 1.429395
O 4.092701 0.030412 -3.524644
O 3.593321 1.710882 -1.363513
O -3.347046 1.508470 1.305314
O 1.748636 -1.374786 3.584205
O 1.539181 1.190855 -3.361175
O -1.513793 1.389019 3.337946
O -3.720788 -0.237031 3.557847
O -1.392448 3.538105 1.683747
O 1.212169 -3.358237 1.576141
O 1.444479 3.392503 -1.440557
O 0.042374 -3.518513 4.114576
W -0.120447 2.066352 -2.626657
W 0.018275 2.385455 2.745650
W -2.373711 2.787001 0.361841
W -2.520323 0.000458 2.359028
W 2.828046 -0.046026 2.361176
W 2.873841 0.378564 -2.355482
P -0.030531 -0.054024 -0.044833
H -4.077078 -1.529575 1.139353

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.406571 -2.369764 2.896160 0.1240650E+06
2 2.171778 -2.613586 -0.100923 0.1240643E+06
3 2.410560 2.837524 -0.037382 0.1240646E+06
4 3.474790 -3.740353 -0.194307 0.3195218E+03
5 3.549405 4.091688 0.242545 0.3195394E+03
6 -3.557257 3.980225 -0.018419 0.3194124E+03
7 0.984624 -0.853677 0.894894 0.3188070E+03
8 -0.906672 -0.912477 -0.884219 0.3190611E+03
9 0.887045 0.950875 -0.896486 0.3188058E+03
10 -0.841561 0.904145 0.959935 0.3187781E+03
11 -3.194440 -1.134866 0.980397 0.3187629E+03
12 2.725482 -1.195157 -1.382044 0.3188385E+03
13 4.080810 0.253864 3.515831 0.3193787E+03
14 3.073791 1.320375 1.145118 0.3189400E+03
15 0.234929 3.504214 4.037869 0.3194186E+03
16 1.277563 1.103364 3.089093 0.3189491E+03
17 -1.194823 0.934520 -3.376365 0.3193958E+03
18 -1.177183 -1.321545 2.780849 0.3188635E+03
19 -1.377051 2.622123 -1.203191 0.3187793E+03
20 -0.193662 3.439561 -3.686261 0.3193653E+03
21 1.141564 3.118983 1.349876 0.3189278E+03
22 0.966496 -3.301737 -1.125729 0.3195511E+03
23 3.418884 -1.478884 1.429395 0.3191267E+03
24 4.092701 0.030412 -3.524644 0.3194058E+03
25 3.593321 1.710882 -1.363513 0.3190840E+03
26 -3.347046 1.508470 1.305314 0.3189854E+03
27 1.748636 -1.374786 3.584205 0.3191689E+03
28 1.539181 1.190855 -3.361175 0.3189578E+03
29 -1.513793 1.389019 3.337946 0.3189804E+03
30 -3.720788 -0.237031 3.557847 0.3194744E+03
31 -1.392448 3.538105 1.683747 0.3190774E+03
32 1.212169 -3.358237 1.576141 0.3191256E+03
33 1.444479 3.392503 -1.440557 0.3192854E+03
34 0.042374 -3.518513 4.114576 0.3195599E+03
35 -0.120447 2.066352 -2.626657 0.4361414E+07
36 0.018275 2.385455 2.745650 0.4361414E+07
37 -2.373711 2.787001 0.361841 0.4361415E+07
38 -2.520323 0.000458 2.359028 0.4361414E+07
39 2.828046 -0.046026 2.361176 0.4361414E+07
40 2.873841 0.378564 -2.355482 0.4361416E+07
41 -0.030531 -0.054024 -0.044833 0.2439641E+04
42 -4.077078 -1.529575 1.139353 0.4552323E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.933503 0.802791 1.793795 0.1185403E+00 0.4561237E+00 0.7065632E+00 0.4321558E+01 0.1011296E-01 0.1581525E+00 -0.2022741E+00 -0.4412157E-01
44 -1.646118 0.441889 1.621509 0.5253021E-01 0.1988547E+00 0.1057843E+00 0.2553246E+01 0.2290973E-01 0.5429765E-01 -0.5888163E-01 -0.4583978E-02
46 -2.041664 -0.997420 0.103473 0.8424891E-02 0.3558709E-01 0.2319534E-02 0.6754521E+00 0.1668044E+00 0.6932739E-02 -0.4968705E-02 0.1964033E-02
48 -0.778989 2.353441 -1.864270 0.1240965E+00 0.5329350E+00 0.8809278E+00 0.3992133E+01 0.2240595E-01 0.1774703E+00 -0.2217069E+00 -0.4423656E-01
51 0.698064 2.739773 -1.995528 0.5069611E-01 0.1927400E+00 0.1009394E+00 0.2482746E+01 0.4232997E-01 0.5206186E-01 -0.5593872E-01 -0.3876855E-02
52 -0.726886 2.968348 2.170578 0.9285382E-01 0.3739734E+00 0.4259852E+00 0.3508370E+01 0.2129030E-01 0.1169971E+00 -0.1405009E+00 -0.2350376E-01
53 1.738803 2.965984 0.698639 0.1438674E+00 0.6016860E+00 0.1153957E+01 0.4523911E+01 0.2000097E-01 0.2136966E+00 -0.2769716E+00 -0.6327507E-01
54 0.135137 2.991912 3.445910 0.2538462E+00 0.9173791E+00 0.3457810E+01 0.7644495E+01 0.1934770E-02 0.4451007E+00 -0.6608566E+00 -0.2157559E+00
55 -0.157646 2.811187 -3.199718 0.2452770E+00 0.9007484E+00 0.3257959E+01 0.7352548E+01 0.3045163E-01 0.4260745E+00 -0.6269620E+00 -0.2008874E+00
64 1.838740 0.651482 -1.604120 0.3538896E-01 0.1329416E+00 0.3986599E-01 0.1977266E+01 0.1106626E+00 0.3310948E-01 -0.3298355E-01 0.1259270E-03
66 2.004640 0.558071 2.735139 0.1021530E+00 0.4303881E+00 0.5557457E+00 0.3574141E+01 0.3566268E-01 0.1358258E+00 -0.1640547E+00 -0.2822881E-01
67 2.149860 0.814153 -2.879523 0.1762345E+00 0.6840399E+00 0.1691109E+01 0.5580630E+01 0.5278836E-01 0.2730639E+00 -0.3751178E+00 -0.1020539E+00
68 2.243360 -0.745277 2.984609 0.9362845E-01 0.3777107E+00 0.4383997E+00 0.3522088E+01 0.2712314E-01 0.1183822E+00 -0.1423368E+00 -0.2395454E-01
69 0.683329 -1.594117 1.856580 0.3033013E-01 0.1191874E+00 0.3013072E-01 0.1705454E+01 0.1289483E+00 0.2833409E-01 -0.2687133E-01 0.1462759E-02
71 3.020777 3.509034 0.111482 0.2402181E+00 0.8448354E+00 0.3013818E+01 0.7571537E+01 0.1306249E-01 0.4073351E+00 -0.6034614E+00 -0.1961263E+00
72 -3.879945 -1.439396 1.107352 0.3322158E+00 -0.1766146E+01 0.6329389E+01 -0.6217565E+01 0.3542992E-02 0.1631893E+00 -0.7679153E+00 -0.6047259E+00
73 -1.582029 1.805765 0.648123 0.3807287E-01 0.1435794E+00 0.4797672E-01 0.2067984E+01 0.6230473E-01 0.3630155E-01 -0.3670827E-01 -0.4067145E-03
74 -0.826395 0.251984 -1.960062 0.7622149E-02 0.2786658E-01 0.1133958E-02 0.7300040E+00 0.1195937E+02 0.5492043E-02 -0.4017441E-02 0.1474602E-02
77 -0.799798 1.848721 3.040665 0.1514015E+00 0.5872235E+00 0.1214343E+01 0.5046921E+01 0.2783505E-01 0.2213569E+00 -0.2959078E+00 -0.7455098E-01
78 0.378827 1.478651 -1.720523 0.6229638E-01 0.2339493E+00 0.1574453E+00 0.2883563E+01 0.2322170E-01 0.6710019E-01 -0.7571306E-01 -0.8612871E-02
79 -0.407814 1.615708 1.815667 0.4028851E-01 0.1516110E+00 0.5518628E-01 0.2152043E+01 0.7046113E-01 0.3886323E-01 -0.3982371E-01 -0.9604768E-03
82 0.763012 1.599286 -2.989302 0.1175822E+00 0.4636583E+00 0.7161906E+00 0.4194222E+01 0.2514870E-01 0.1583049E+00 -0.2006953E+00 -0.4239038E-01
83 0.698106 1.697420 2.912808 0.1852656E+00 0.7720991E+00 0.2001571E+01 0.5373594E+01 0.3029900E-01 0.3015560E+00 -0.4100872E+00 -0.1085312E+00
84 0.168062 -2.018744 -0.894020 0.8081125E-02 0.3123568E-01 0.1683805E-02 0.7179299E+00 0.7761182E+00 0.6140322E-02 -0.4471725E-02 0.1668597E-02
85 1.666097 -2.975867 0.784616 0.9705082E-01 0.3765075E+00 0.4579079E+00 0.3751212E+01 0.1943054E-01 0.1215995E+00 -0.1490722E+00 -0.2747268E-01
86 1.525235 -2.980972 -0.647338 0.2343341E+00 0.8855258E+00 0.3020325E+01 0.6931136E+01 0.1990723E-01 0.4033251E+00 -0.5852688E+00 -0.1819437E+00
89 1.550540 -1.697943 0.390273 0.5230238E-01 0.1995305E+00 0.1090897E+00 0.2526230E+01 0.2247502E-01 0.5425759E-01 -0.5863255E-01 -0.4374958E-02
91 2.870306 -3.216287 -0.148105 0.2350943E+00 0.8548570E+00 0.2959878E+01 0.7218660E+01 0.2518477E-01 0.3995979E+00 -0.5854815E+00 -0.1858836E+00
92 2.803225 -2.008113 0.698845 0.6012070E-01 0.2402658E+00 0.1587665E+00 0.2646232E+01 0.1154946E-01 0.6653593E-01 -0.7300540E-01 -0.6469473E-02
93 2.455025 -1.859678 -0.766914 0.1137147E+00 0.4862320E+00 0.7158203E+00 0.3782661E+01 0.2600192E-01 0.1576741E+00 -0.1937902E+00 -0.3611612E-01
94 3.130994 -0.819056 1.855361 0.2034475E+00 0.7617608E+00 0.2225413E+01 0.6366224E+01 0.4975670E-01 0.3290243E+00 -0.4676084E+00 -0.1385841E+00
95 2.786281 -0.460694 -1.829963 0.1707101E+00 0.7240204E+00 0.1695409E+01 0.4999897E+01 0.2534342E-01 0.2715045E+00 -0.3620040E+00 -0.9049945E-01
97 3.506731 0.115618 2.986549 0.2491425E+00 0.9010362E+00 0.3323996E+01 0.7544273E+01 0.9138290E-02 0.4334087E+00 -0.6415583E+00 -0.2081496E+00
98 3.534239 0.189814 -2.989100 0.2523834E+00 0.9136077E+00 0.3419140E+01 0.7602472E+01 0.5357569E-02 0.4416712E+00 -0.6549404E+00 -0.2132692E+00
99 1.618610 1.870166 -0.475923 0.3046827E-01 0.1205604E+00 0.3043741E-01 0.1698850E+01 0.2348412E+00 0.2862731E-01 -0.2711453E-01 0.1512783E-02
100 -2.880211 2.094087 0.868450 0.1740026E+00 0.6773389E+00 0.1648837E+01 0.5517384E+01 0.5145507E-01 0.2686039E+00 -0.3678731E+00 -0.9926920E-01
101 -3.015150 3.433430 0.155640 0.2533306E+00 0.9195883E+00 0.3451908E+01 0.7600331E+01 0.6534245E-02 0.4444804E+00 -0.6590637E+00 -0.2145833E+00
102 -1.971833 0.739892 2.858880 0.1319718E+00 0.5325417E+00 0.9295815E+00 0.4426508E+01 0.4195014E-01 0.1869778E+00 -0.2408201E+00 -0.5384235E-01
103 -0.701783 1.453396 -3.033052 0.2477706E+00 0.9247946E+00 0.3376320E+01 0.7283120E+01 0.2089752E-01 0.4347737E+00 -0.6383487E+00 -0.2035750E+00
104 -0.426212 -1.811344 2.828065 0.1419628E+00 0.6092777E+00 0.1142171E+01 0.4369404E+01 0.1329496E-01 0.2124705E+00 -0.2726215E+00 -0.6015104E-01
105 1.867935 -0.445474 1.599088 0.3832844E-01 0.1462223E+00 0.4983355E-01 0.2053374E+01 0.1070523E+00 0.3688076E-01 -0.3720595E-01 -0.3251878E-03
106 2.747127 2.034434 0.581548 0.1036629E+00 0.4396289E+00 0.5705106E+00 0.3585636E+01 0.3061913E-01 0.1389527E+00 -0.1679982E+00 -0.2904547E-01
107 0.211216 -2.985223 3.548200 0.2418248E+00 0.8581102E+00 0.3075813E+01 0.7537688E+01 0.2940217E-02 0.4125253E+00 -0.6105231E+00 -0.1979978E+00
108 1.890336 3.116101 -0.788174 0.1985844E+00 0.7409576E+00 0.2091223E+01 0.6286298E+01 0.6379769E-01 0.3175713E+00 -0.4499032E+00 -0.1323319E+00
109 3.007266 2.229538 -0.729899 0.8894401E-01 0.3522124E+00 0.3808147E+00 0.3467393E+01 0.2284384E-01 0.1095878E+00 -0.1311226E+00 -0.2153475E-01
110 -0.389615 -0.405716 -0.388585 0.2353109E+00 0.1127526E+01 0.3985977E+01 0.5481384E+01 0.2735806E-02 0.4454377E+00 -0.6089940E+00 -0.1635563E+00
111 -1.798914 -0.699113 2.574232 0.1411968E+00 0.5968755E+00 0.1138884E+01 0.4420154E+01 0.2712654E-01 0.2094076E+00 -0.2695964E+00 -0.6018876E-01
112 0.379848 -0.372064 0.336034 0.1852587E+00 0.5587339E+00 0.1623612E+01 0.7425161E+01 0.1664425E-01 0.2659844E+00 -0.3922853E+00 -0.1263009E+00
113 0.614229 2.763190 1.995658 0.1411793E+00 0.5884167E+00 0.1120132E+01 0.4482770E+01 0.1871166E-01 0.2079752E+00 -0.2688461E+00 -0.6087097E-01
114 -2.900449 -0.603329 1.637806 0.1574652E+00 0.6163355E+00 0.1353065E+01 0.5133775E+01 0.1295509E+00 0.2345613E+00 -0.3150386E+00 -0.8047738E-01
115 -1.840782 3.181141 1.073677 0.2005825E+00 0.7513980E+00 0.2178239E+01 0.6303254E+01 0.5157068E-01 0.3225769E+00 -0.4573042E+00 -0.1347274E+00
116 2.942969 0.688200 1.708536 0.1774544E+00 0.7359278E+00 0.1818059E+01 0.5247139E+01 0.2400750E-01 0.2835511E+00 -0.3831203E+00 -0.9956916E-01
117 3.249325 1.097149 -1.817683 0.2001170E+00 0.7520674E+00 0.2169034E+01 0.6273304E+01 0.5632255E-01 0.3219257E+00 -0.4558345E+00 -0.1339088E+00
118 -0.353167 0.334721 0.359740 0.1808789E+00 0.5273746E+00 0.1494732E+01 0.7559166E+01 0.9002180E-02 0.2540004E+00 -0.3761572E+00 -0.1221568E+00
119 -1.836566 2.690083 -0.472127 0.1675986E+00 0.7190554E+00 0.1647536E+01 0.4882418E+01 0.2491063E-01 0.2661229E+00 -0.3524820E+00 -0.8635910E-01
120 0.340196 0.350992 -0.385624 0.1823092E+00 0.5352526E+00 0.1529161E+01 0.7546322E+01 0.1727151E-01 0.2575083E+00 -0.3812034E+00 -0.1236951E+00
121 0.836857 -2.879920 2.185805 0.1759295E+00 0.6669361E+00 0.1636846E+01 0.5707248E+01 0.5499570E-01 0.2697547E+00 -0.3727755E+00 -0.1030207E+00
122 1.122805 -1.835714 3.249719 0.1891586E+00 0.7048867E+00 0.1894865E+01 0.6093555E+01 0.5716082E-01 0.2964505E+00 -0.4166794E+00 -0.1202288E+00
123 -3.170923 -0.126619 3.009555 0.2599096E+00 0.9661271E+00 0.3748550E+01 0.7550045E+01 0.1438983E-02 0.4649504E+00 -0.6883691E+00 -0.2234187E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.815983 -0.571239 0.509608 0.6838904E-02 0.2932721E-01 0.7338642E-03 0.5789663E+00 -0.1519544E+01 0.5595346E-02 -0.3858890E-02 0.1736456E-02
47 -0.969494 1.290839 2.141596 0.2979238E-01 0.1190923E+00 0.1948517E-01 0.1656678E+01 -0.4202648E+01 0.2806946E-01 -0.2636583E-01 0.1703625E-02
49 0.574781 1.768080 0.558232 0.7155327E-02 0.2903556E-01 0.6301560E-03 0.6305682E+00 -0.1377725E+01 0.5602131E-02 -0.3945372E-02 0.1656759E-02
50 -1.021381 2.175380 1.406574 0.2150407E-01 0.7614103E-01 0.7009954E-02 0.1504973E+01 -0.2470713E+01 0.1746476E-01 -0.1589427E-01 0.1570493E-02
56 1.809647 1.817487 1.824941 0.1163168E-01 0.5688819E-01 0.2192187E-02 0.7233165E+00 -0.1274138E+01 0.1119587E-01 -0.8169696E-02 0.3026176E-02
57 1.560206 -0.523933 -0.632390 0.1004801E-01 0.4318900E-01 0.1496357E-02 0.7465182E+00 -0.1444646E+01 0.8541558E-02 -0.6285865E-02 0.2255693E-02
58 1.748389 0.617662 0.484135 0.7560753E-02 0.3120191E-01 0.7366320E-03 0.6432411E+00 -0.1389718E+01 0.6036582E-02 -0.4272688E-02 0.1763894E-02
60 -0.002341 -0.030808 2.804976 0.4178998E-02 0.1711245E-01 0.2892871E-03 0.4366042E+00 -0.1853722E+01 0.3163382E-02 -0.2048651E-02 0.1114730E-02
61 -2.055056 1.279345 1.087979 0.2746619E-01 0.1092137E+00 0.1700589E-01 0.1577611E+01 -0.6226953E+01 0.2538132E-01 -0.2345921E-01 0.1922112E-02
63 1.438546 0.933348 -2.043311 0.2832585E-01 0.1099886E+00 0.1616357E-01 0.1649061E+01 -0.3546341E+01 0.2588886E-01 -0.2428055E-01 0.1608304E-02
65 0.594526 0.504092 1.740226 0.8111310E-02 0.3386123E-01 0.8506759E-03 0.6663904E+00 -0.1370570E+01 0.6583739E-02 -0.4702169E-02 0.1881569E-02
70 2.169992 1.494603 -0.985091 0.1846672E-01 0.6498482E-01 0.4651870E-02 0.1368099E+01 -0.2075934E+01 0.1453521E-01 -0.1282421E-01 0.1710998E-02
75 -0.795789 0.281717 -1.938284 0.7621609E-02 0.2774226E-01 0.1065992E-02 0.7331886E+00 -0.1325848E+02 0.5471223E-02 -0.4006881E-02 0.1464342E-02
76 -0.479833 -0.609531 1.592845 0.9622563E-02 0.4114023E-01 0.1365462E-02 0.7291738E+00 -0.1453136E+01 0.8106637E-02 -0.5928217E-02 0.2178420E-02
80 0.938581 2.158061 -1.397674 0.2504287E-01 0.9603699E-01 0.1171796E-01 0.1538089E+01 -0.2778778E+01 0.2216089E-01 -0.2031253E-01 0.1848357E-02
81 -0.618636 1.497334 -0.527048 0.1100482E-01 0.4835787E-01 0.1853768E-02 0.7758619E+00 -0.1429825E+01 0.9622938E-02 -0.7156408E-02 0.2466530E-02
87 0.428175 -1.839901 -0.630055 0.7690074E-02 0.2907541E-01 0.9062732E-03 0.7100760E+00 -0.2075579E+01 0.5706141E-02 -0.4143430E-02 0.1562711E-02
88 0.952471 -2.013608 1.475053 0.2501247E-01 0.9778814E-01 0.1265637E-01 0.1507491E+01 -0.3541449E+01 0.2244030E-01 -0.2043357E-01 0.2006732E-02
90 2.170459 -1.412028 0.911038 0.2504521E-01 0.9599715E-01 0.1068627E-01 0.1538967E+01 -0.2211847E+01 0.2215521E-01 -0.2031113E-01 0.1844077E-02
96 1.374995 -1.098216 2.195794 0.1910230E-01 0.6783130E-01 0.5703866E-02 0.1386732E+01 -0.2713894E+01 0.1522454E-01 -0.1349126E-01 0.1733283E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 1.143531 1.155559 1.086527 0.4205623E-02 0.1708575E-01 0.1042774E-03 0.4419399E+00 -0.1947286E+00 0.3162244E-02 -0.2053051E-02 0.1109192E-02
62 0.056903 -0.049170 2.483258 0.4079716E-02 0.1683181E-01 0.1683697E-03 0.4264473E+00 -0.2842960E+00 0.3104381E-02 -0.2000808E-02 0.1103573E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 69 1 13 2.576380 2.577620 29
2 104 1 24 1.902718 1.902916 27
3 122 1 33 1.806800 1.807212 23
4 121 1 39 1.835352 1.835887 22
5 107 1 41 1.713709 1.713731 21
6 91 2 5 1.725157 1.725196 23
7 78 3 15 2.291903 2.292917 28
8 103 3 23 1.731297 1.731312 21
9 48 3 25 1.978431 1.978684 26
10 55 3 26 1.736037 1.736050 20
11 82 3 34 2.015038 2.015944 25
12 51 3 40 2.369494 2.370100 27
13 79 4 16 2.474344 2.475297 29
14 54 4 21 1.722902 1.722906 20
15 83 4 22 1.829621 1.830050 24
16 113 4 27 1.935982 1.936306 23
17 77 4 35 1.921180 1.921818 28
18 52 4 38 2.108644 2.109672 26
19 89 5 13 2.344838 2.346075 27
20 93 5 18 1.989924 1.990241 23
21 86 5 28 1.725249 1.725290 23
22 92 5 29 2.276993 2.277715 27
23 85 5 39 2.070724 2.071752 26
24 71 6 8 1.717048 1.717067 23
25 99 6 15 2.572664 2.573562 29
26 106 6 20 2.034679 2.035180 24
27 53 6 27 1.901067 1.901637 25
28 109 6 31 2.104012 2.105052 25
29 108 6 40 1.791708 1.792223 23
30 101 7 9 1.723126 1.723137 21
31 73 7 16 2.500069 2.501158 29
32 119 7 25 1.862751 1.862918 22
33 100 7 32 1.863375 1.863848 24
34 115 7 38 1.809549 1.809876 23
35 44 10 16 2.364816 2.366175 27
36 114 10 17 1.908931 1.909922 23
37 111 10 24 1.931230 1.931434 23
38 43 10 32 2.016899 2.017750 24
39 102 10 35 1.974711 1.975504 23
40 123 10 37 1.713092 1.713108 21
41 105 11 13 2.490079 2.491049 29
42 97 11 19 1.729908 1.729916 20
43 116 11 20 1.845600 1.845999 23
44 66 11 22 2.062755 2.063024 27
45 94 11 29 1.808421 1.808811 22
46 68 11 33 2.103931 2.104777 27
47 64 12 15 2.530527 2.531654 29
48 95 12 18 1.856391 1.856557 22
49 98 12 30 1.724462 1.724471 21
50 117 12 31 1.810172 1.810548 23
51 67 12 34 1.858104 1.858573 24
52 112 13 36 1.597833 1.597878 21
53 46 14 17 2.959752 2.964732 33
54 74 14 23 3.115321 3.229601 35
55 84 14 28 3.045595 3.079461 33
56 110 14 36 1.486315 1.486318 21
57 120 15 36 1.605329 1.605342 21
58 118 16 36 1.607922 1.607975 21
59 72 17 42 0.979853 0.980097 21

Timing

Factor
Cpu 30362.68
System 369.66
Elapsed 31402.75


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