GENERAL INFO

Title: /PMoW P01Mo04W05O31-3H-iso-23113
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115113
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo4O31PW5
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 0.34
System 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.66

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 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.5924 eV
Kinetic Energy 307.0655 eV
Coulomb (Steric+OrbInt) Energy -75.5184 eV
XC Energy -273.6342 eV
Solvation -1.7409 eV
Total Bonding Energy -347.4206 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060058
Orthogonalized Fragments: 0.00040488667445
SCF: 0.00026328077018

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
-7.38769850 -5.83873328 -8.16185640 12.46133201

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.47584357 3.99736533 6.06577273 1.65893379 -0.35411138 1.81690978

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.670451 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.401 40.390 199.908 288.699
Internal Energy (kcal.mol-1): 0.889 0.889 116.725 118.502
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.568 183.530
G (kJ.mol-1 // kcal.mol-1) -33382.8 // -7978.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.402022 -2.322609 2.849999
W 2.300166 -2.577499 0.027961
W -2.330253 2.822476 0.413201
W -2.547556 -0.000024 2.324393
W 2.782244 0.369760 -2.307712
O 3.554862 -3.715241 -0.188700
O 3.495159 4.082119 0.208584
O -3.501971 4.023994 0.055685
O 0.903067 -0.910640 0.922972
O -0.916081 -0.937992 -0.928681
O 0.913900 0.893442 -0.863505
O -0.891668 0.883905 0.920284
O -3.244096 -1.109994 0.973602
O 2.716829 -1.215479 -1.279362
O 4.106257 0.239356 3.507093
O 3.095288 1.321931 1.148999
O 0.246944 3.508137 4.104974
O 1.337568 1.150194 3.105562
O -1.164997 0.936807 -3.262416
O -1.186451 -1.302863 2.762962
O -1.326655 2.725626 -1.181053
O -0.250488 3.528399 -3.710721
O 1.149696 3.091828 1.334761
O 0.954876 -3.294754 -1.075194
O 3.360477 -1.494106 1.407467
O 3.963329 -0.012664 -3.493343
O 3.550167 1.700780 -1.364784
O -3.326587 1.561962 1.369944
O 1.723872 -1.347500 3.588952
O 1.525286 1.313308 -3.324998
O -1.478208 1.393440 3.371770
O -3.698138 -0.216500 3.567651
O -1.345823 3.565545 1.727086
O 1.355742 -3.338969 1.599150
O 1.372675 3.344562 -1.490236
O 0.036853 -3.486712 4.056478
Mo -0.040420 2.289771 -2.573183
Mo 0.005381 2.391597 2.839812
Mo 2.373632 2.816720 -0.016442
Mo 2.836403 -0.004669 2.395802
P -0.067742 -0.085112 -0.058904
H -1.648166 1.149484 -4.092919
H -4.087194 -1.588790 1.123887
H 1.123302 -4.124328 -1.571284

Total CPs

Type CP Number
3,-3 44
3,+1 24
3,-1 61
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 0.402022 -2.322609 2.849999 0.4361415E+07
2 2.300166 -2.577499 0.027961 0.4361414E+07
3 -2.330253 2.822476 0.413201 0.4361415E+07
4 -2.547556 -0.000024 2.324393 0.4361414E+07
5 2.782244 0.369760 -2.307712 0.4361415E+07
6 3.554862 -3.715241 -0.188700 0.3195200E+03
7 3.495159 4.082119 0.208584 0.3196190E+03
8 -3.501971 4.023994 0.055685 0.3194655E+03
9 0.903067 -0.910640 0.922972 0.3187833E+03
10 -0.916081 -0.937992 -0.928681 0.3190819E+03
11 0.913900 0.893442 -0.863505 0.3187909E+03
12 -0.891668 0.883905 0.920284 0.3187816E+03
13 -3.244096 -1.109994 0.973602 0.3187517E+03
14 2.716829 -1.215479 -1.279362 0.3187962E+03
15 4.106257 0.239356 3.507093 0.3196198E+03
16 3.095288 1.321931 1.148999 0.3190712E+03
17 0.246944 3.508137 4.104974 0.3196216E+03
18 1.337568 1.150194 3.105562 0.3190675E+03
19 -1.164997 0.936807 -3.262416 0.3188884E+03
20 -1.186451 -1.302863 2.762962 0.3187959E+03
21 -1.326655 2.725626 -1.181053 0.3188657E+03
22 -0.250488 3.528399 -3.710721 0.3196925E+03
23 1.149696 3.091828 1.334761 0.3190637E+03
24 0.954876 -3.294754 -1.075194 0.3187505E+03
25 3.360477 -1.494106 1.407467 0.3191026E+03
26 3.963329 -0.012664 -3.493343 0.3194657E+03
27 3.550167 1.700780 -1.364784 0.3191431E+03
28 -3.326587 1.561962 1.369944 0.3189973E+03
29 1.723872 -1.347500 3.588952 0.3191400E+03
30 1.525286 1.313308 -3.324998 0.3190580E+03
31 -1.478208 1.393440 3.371770 0.3191006E+03
32 -3.698138 -0.216500 3.567651 0.3195195E+03
33 -1.345823 3.565545 1.727086 0.3191351E+03
34 1.355742 -3.338969 1.599150 0.3189964E+03
35 1.372675 3.344562 -1.490236 0.3191608E+03
36 0.036853 -3.486712 4.056478 0.3194656E+03
37 -0.040420 2.289771 -2.573183 0.1240648E+06
38 0.005381 2.391597 2.839812 0.1240647E+06
39 2.373632 2.816720 -0.016442 0.1240646E+06
40 2.836403 -0.004669 2.395802 0.1240647E+06
41 -0.067742 -0.085112 -0.058904 0.2439642E+04
42 -1.648166 1.149484 -4.092919 0.4480867E+00
43 -4.087194 -1.588790 1.123887 0.4483965E+00
44 1.123302 -4.124328 -1.571284 0.4483790E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.572052 1.539597 -0.550069 0.1004085E-01 0.4318095E-01 0.1477993E-02 0.7457700E+00 -0.1433066E+01 0.8538620E-02 -0.6282001E-02 0.2256619E-02
48 -0.936096 2.142043 1.524923 0.1883462E-01 0.6569819E-01 0.4546458E-02 0.1398474E+01 -0.1927265E+01 0.1477792E-01 -0.1313129E-01 0.1646631E-02
50 -1.855204 -0.624944 0.450663 0.6728786E-02 0.2868330E-01 0.7506843E-03 0.5761627E+00 -0.1631212E+01 0.5469144E-02 -0.3767463E-02 0.1701681E-02
52 1.982151 -1.854695 2.007294 0.1217315E-01 0.5103457E-01 0.1512476E-02 0.8698021E+00 -0.1082279E+01 0.1035534E-01 -0.7952046E-02 0.2403299E-02
54 -0.542846 -0.580368 1.572163 0.1048597E-01 0.4579773E-01 0.1628197E-02 0.7558754E+00 -0.1411897E+01 0.9075345E-02 -0.6701259E-02 0.2374087E-02
55 0.005108 0.025955 2.788023 0.3813555E-02 0.1569394E-01 0.2127936E-03 0.4087252E+00 -0.1420286E+01 0.2882927E-02 -0.1842370E-02 0.1040557E-02
57 1.061681 1.223339 -2.086085 0.2806608E-01 0.1117168E+00 0.1677876E-01 0.1598813E+01 -0.3652332E+01 0.2606172E-01 -0.2419425E-01 0.1867472E-02
59 0.019595 2.765878 -0.004764 0.3736563E-02 0.1529992E-01 0.2001317E-03 0.4052388E+00 -0.1404074E+01 0.2808326E-02 -0.1791671E-02 0.1016655E-02
61 1.540089 -0.572918 -0.547734 0.1073768E-01 0.4673480E-01 0.1714853E-02 0.7705902E+00 -0.1422749E+01 0.9289690E-02 -0.6895681E-02 0.2394009E-02
62 0.454583 -1.884350 -0.599763 0.6660376E-02 0.2811101E-01 0.7136203E-03 0.5779647E+00 -0.1611285E+01 0.5362134E-02 -0.3696515E-02 0.1665619E-02
63 0.563771 0.527738 1.767800 0.6846354E-02 0.2756085E-01 0.5742943E-03 0.6171907E+00 -0.1389008E+01 0.5302238E-02 -0.3714263E-02 0.1587975E-02
64 0.531980 1.741790 0.581805 0.6920531E-02 0.2792745E-01 0.5874363E-03 0.6201275E+00 -0.1385322E+01 0.5376182E-02 -0.3770502E-02 0.1605680E-02
65 1.756498 0.530418 0.564870 0.7023874E-02 0.2837141E-01 0.6069746E-03 0.6256913E+00 -0.1386613E+01 0.5468224E-02 -0.3843596E-02 0.1624628E-02
67 2.747576 -0.019820 0.043219 0.3858328E-02 0.1585658E-01 0.2137951E-03 0.4124794E+00 -0.1370826E+01 0.2915284E-02 -0.1866424E-02 0.1048860E-02
71 1.100153 -2.090566 1.304422 0.2946921E-01 0.1201420E+00 0.2061755E-01 0.1612621E+01 -0.6609259E+01 0.2809631E-01 -0.2615713E-01 0.1939186E-02
82 -0.859726 1.379496 2.117415 0.2528288E-01 0.9819192E-01 0.1178564E-01 0.1528440E+01 -0.2590901E+01 0.2261867E-01 -0.2068937E-01 0.1929308E-02
83 -2.065410 1.313404 1.083437 0.2896317E-01 0.1168971E+00 0.1931281E-01 0.1610224E+01 -0.5752148E+01 0.2732579E-01 -0.2542730E-01 0.1898485E-02
85 1.831612 1.824845 1.832423 0.1153993E-01 0.5729398E-01 0.2208145E-02 0.7087771E+00 -0.1250465E+01 0.1124102E-01 -0.8158553E-02 0.3082471E-02
86 -0.606091 0.478878 -1.857153 0.6338660E-02 0.2653002E-01 0.6157314E-03 0.5639033E+00 -0.1556310E+01 0.5045019E-02 -0.3457532E-02 0.1587486E-02
101 -1.862071 1.998076 2.006677 0.1216287E-01 0.5105445E-01 0.1579227E-02 0.8682392E+00 -0.1140236E+01 0.1035605E-01 -0.7948494E-02 0.2407559E-02
107 1.320405 2.105921 -0.934833 0.2588011E-01 0.1024867E+00 0.1411688E-01 0.1522494E+01 -0.3868635E+01 0.2358260E-01 -0.2154351E-01 0.2039082E-02
108 2.152249 1.502326 -0.929584 0.2006909E-01 0.7048219E-01 0.5232059E-02 0.1449038E+01 -0.1916345E+01 0.1600251E-01 -0.1438447E-01 0.1618042E-02
123 1.525236 -0.937765 2.169208 0.1922056E-01 0.6708378E-01 0.4697023E-02 0.1416682E+01 -0.1898404E+01 0.1514048E-01 -0.1351002E-01 0.1630465E-02
133 2.107512 -0.885566 1.395855 0.2547897E-01 0.9899951E-01 0.1210172E-01 0.1535618E+01 -0.2664384E+01 0.2283431E-01 -0.2091874E-01 0.1915568E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.584617 1.811058 0.649832 0.4086032E-01 0.1555631E+00 0.5785776E-01 0.2147218E+01 0.6222173E-01 0.3984501E-01 -0.4079925E-01 -0.9542372E-03
47 -2.965909 3.473711 0.219054 0.2582570E+00 0.9383542E+00 0.3603514E+01 0.7691303E+01 0.4700082E-02 0.4571076E+00 -0.6796267E+00 -0.2225191E+00
49 -2.057152 -0.988902 0.098326 0.7701207E-02 0.3211371E-01 0.1848768E-02 0.6444471E+00 0.2771515E+00 0.6214602E-02 -0.4400775E-02 0.1813827E-02
51 -0.441953 -1.773319 2.794844 0.1564480E+00 0.6706181E+00 0.1430442E+01 0.4667537E+01 0.1576401E-01 0.2421920E+00 -0.3167294E+00 -0.7453745E-01
56 -0.415450 -0.434821 -0.415199 0.2361994E+00 0.1140719E+01 0.4036473E+01 0.5452124E+01 0.1254441E-02 0.4492593E+00 -0.6133387E+00 -0.1640794E+00
60 0.322680 -0.414640 0.339099 0.1805863E+00 0.5226042E+00 0.1476722E+01 0.7607612E+01 0.1010929E-01 0.2527578E+00 -0.3748645E+00 -0.1221067E+00
66 1.089477 -3.941362 -1.460328 0.3294187E+00 -0.1798539E+01 0.6380255E+01 -0.6020147E+01 0.4421282E-02 0.1513880E+00 -0.7524108E+00 -0.6010228E+00
70 1.564039 -1.708021 0.464908 0.5436657E-01 0.2045861E+00 0.1139305E+00 0.2627990E+01 0.3345624E-01 0.5649976E-01 -0.6185301E-01 -0.5353246E-02
72 2.981957 -3.193977 -0.087525 0.2639182E+00 0.9797759E+00 0.3869459E+01 0.7637221E+01 0.1051089E-02 0.4750778E+00 -0.7052117E+00 -0.2301339E+00
73 2.839702 -1.990279 0.758645 0.1094296E+00 0.4358498E+00 0.6104951E+00 0.3958233E+01 0.1807669E-01 0.1445247E+00 -0.1800870E+00 -0.3556230E-01
74 2.512571 -1.845412 -0.662186 0.1402600E+00 0.5974561E+00 0.1134861E+01 0.4367140E+01 0.2821884E-01 0.2082916E+00 -0.2672192E+00 -0.5892758E-01
75 2.975283 3.494703 0.103560 0.2474728E+00 0.8663882E+00 0.3206296E+01 0.7758534E+01 0.4224992E-02 0.4244773E+00 -0.6323576E+00 -0.2078803E+00
76 1.618392 1.824075 -0.442611 0.3172958E-01 0.1232782E+00 0.3321875E-01 0.1777601E+01 0.1292764E+00 0.2967717E-01 -0.2853480E-01 0.1142375E-02
77 -2.941075 -0.595546 1.620521 0.1669620E+00 0.6633010E+00 0.1560883E+01 0.5259346E+01 0.1293431E+00 0.2559056E+00 -0.3459859E+00 -0.9008030E-01
78 -3.171038 -0.115395 2.999820 0.2637365E+00 0.9814378E+00 0.3870133E+01 0.7615541E+01 0.1183670E-02 0.4749971E+00 -0.7046348E+00 -0.2296377E+00
79 -1.816021 -0.687787 2.548477 0.1397998E+00 0.5960435E+00 0.1127670E+01 0.4353578E+01 0.2836765E-01 0.2074623E+00 -0.2659138E+00 -0.5845145E-01
80 -1.683234 0.430958 1.584041 0.5522547E-01 0.2089660E+00 0.1191126E+00 0.2641009E+01 0.3205286E-01 0.5782271E-01 -0.6340392E-01 -0.5581214E-02
81 -1.967629 0.738268 2.857286 0.1106933E+00 0.4409745E+00 0.6264648E+00 0.3987819E+01 0.1837623E-01 0.1467677E+00 -0.1832918E+00 -0.3652407E-01
87 -0.396673 0.307331 0.335617 0.1819338E+00 0.5349238E+00 0.1525651E+01 0.7525068E+01 0.1020891E-01 0.2568764E+00 -0.3800218E+00 -0.1231454E+00
88 -0.453381 1.610509 1.855059 0.2908584E-01 0.1121507E+00 0.2642187E-01 0.1690235E+01 0.1931123E+00 0.2659016E-01 -0.2514264E-01 0.1447514E-02
89 -0.638494 1.591267 -2.957918 0.1549318E+00 0.6065343E+00 0.1295549E+01 0.5077601E+01 0.1507442E+00 0.2294115E+00 -0.3071895E+00 -0.7777795E-01
91 0.427177 1.559658 -1.686387 0.4588449E-01 0.1751307E+00 0.7943720E-01 0.2313986E+01 0.4018313E-01 0.4607386E-01 -0.4836505E-01 -0.2291194E-02
92 0.789440 1.767203 -2.941582 0.1191007E+00 0.4562498E+00 0.7072164E+00 0.4354458E+01 0.2201232E-01 0.1588216E+00 -0.2035808E+00 -0.4475920E-01
93 1.805465 0.612886 -1.557013 0.4554835E-01 0.1758788E+00 0.7647395E-01 0.2276079E+01 0.3821183E-01 0.4599289E-01 -0.4801607E-01 -0.2023186E-02
94 1.724928 2.941929 0.705492 0.1665814E+00 0.6972259E+00 0.1578751E+01 0.4984446E+01 0.3523310E-01 0.2610079E+00 -0.3477093E+00 -0.8670140E-01
95 2.965003 2.212926 -0.722185 0.8807384E-01 0.3504586E+00 0.3729373E+00 0.3428109E+01 0.1977526E-01 0.1084685E+00 -0.1293224E+00 -0.2085388E-01
96 1.836640 3.074993 -0.800685 0.1669102E+00 0.6337810E+00 0.1457268E+01 0.5501471E+01 0.5351667E-01 0.2509105E+00 -0.3433758E+00 -0.9246525E-01
97 3.091849 -0.797172 1.865395 0.1645834E+00 0.6283347E+00 0.1419645E+01 0.5420825E+01 0.5039517E-01 0.2466430E+00 -0.3362023E+00 -0.8955931E-01
98 3.517002 0.125662 2.992037 0.2480538E+00 0.8633046E+00 0.3208206E+01 0.7816739E+01 0.3652161E-02 0.4250602E+00 -0.6342943E+00 -0.2092341E+00
99 3.421989 0.162115 -2.950765 0.2576732E+00 0.9442879E+00 0.3609142E+01 0.7614199E+01 0.3499793E-02 0.4569645E+00 -0.6778570E+00 -0.2208925E+00
100 2.953184 0.704300 1.734787 0.1688278E+00 0.7051495E+00 0.1620950E+01 0.5039705E+01 0.3562384E-01 0.2655976E+00 -0.3549079E+00 -0.8931027E-01
102 0.095969 -2.092510 -0.967648 0.7660672E-02 0.3190398E-01 0.1825813E-02 0.6430030E+00 0.2723145E+00 0.6172095E-02 -0.4368195E-02 0.1803900E-02
103 -2.848750 2.137598 0.924382 0.1710964E+00 0.6654073E+00 0.1592293E+01 0.5460853E+01 0.4745394E-01 0.2623050E+00 -0.3582582E+00 -0.9595320E-01
104 0.134439 2.990643 3.517934 0.2483269E+00 0.8633160E+00 0.3213738E+01 0.7830983E+01 0.3910354E-02 0.4255782E+00 -0.6353274E+00 -0.2097492E+00
105 -0.150716 2.955004 -3.182222 0.2538030E+00 0.9256682E+00 0.3531323E+01 0.7573889E+01 0.2081531E-02 0.4463992E+00 -0.6613814E+00 -0.2149822E+00
106 -0.783755 1.855861 3.099464 0.1634238E+00 0.6243351E+00 0.1398575E+01 0.5391638E+01 0.4965775E-01 0.2443137E+00 -0.3325436E+00 -0.8822994E-01
109 3.185408 1.087383 -1.795331 0.2044866E+00 0.7584684E+00 0.2257417E+01 0.6448376E+01 0.5492039E-01 0.3301984E+00 -0.4707798E+00 -0.1405814E+00
110 0.331519 0.308335 -0.379137 0.1830103E+00 0.5434567E+00 0.1559118E+01 0.7480103E+01 0.4178350E-02 0.2599558E+00 -0.3840474E+00 -0.1240916E+00
111 1.599952 -2.981328 -0.564806 0.1670113E+00 0.6637752E+00 0.1562294E+01 0.5258179E+01 0.1298866E+00 0.2560562E+00 -0.3461687E+00 -0.9011243E-01
112 1.791456 -2.956727 0.865397 0.1283151E+00 0.4968535E+00 0.8499326E+00 0.4527388E+01 0.1708601E-01 0.1765359E+00 -0.2288585E+00 -0.5232257E-01
113 1.843735 -0.467397 1.633229 0.2954549E-01 0.1139119E+00 0.2745478E-01 0.1708164E+01 0.1825639E+00 0.2709282E-01 -0.2570767E-01 0.1385151E-02
114 2.041928 0.597889 2.756260 0.1075318E+00 0.4446051E+00 0.6078546E+00 0.3768775E+01 0.3632231E-01 0.1439182E+00 -0.1766852E+00 -0.3276694E-01
115 2.099442 0.873761 -2.837647 0.1704697E+00 0.6601068E+00 0.1576911E+01 0.5471135E+01 0.4915998E-01 0.2604984E+00 -0.3559700E+00 -0.9547167E-01
116 -2.935869 0.832563 1.810624 0.1268324E+00 0.4916668E+00 0.8291951E+00 0.4487378E+01 0.1554914E-01 0.1738734E+00 -0.2248301E+00 -0.5095671E-01
117 -1.012731 0.072095 -2.078116 0.7625855E-02 0.3199994E-01 0.1853728E-02 0.6362262E+00 0.2187543E+00 0.6181623E-02 -0.4363261E-02 0.1818362E-02
118 0.911288 -2.851749 2.170101 0.1699680E+00 0.6605743E+00 0.1569658E+01 0.5440476E+01 0.4752982E-01 0.2598390E+00 -0.3545344E+00 -0.9469542E-01
119 0.634755 -1.589528 1.843922 0.4327424E-01 0.1663930E+00 0.6720714E-01 0.2208990E+01 0.5044145E-01 0.4304720E-01 -0.4449613E-01 -0.1448937E-02
120 1.114892 -1.793146 3.237442 0.2052273E+00 0.7627332E+00 0.2277333E+01 0.6451079E+01 0.5498088E-01 0.3321411E+00 -0.4735988E+00 -0.1414577E+00
121 0.703296 2.821456 -1.988750 0.9906428E-01 0.3917873E+00 0.4830789E+00 0.3730422E+01 0.2544694E-01 0.1261950E+00 -0.1544433E+00 -0.2824823E-01
122 2.234666 -0.708456 2.995308 0.8714660E-01 0.3470601E+00 0.3644781E+00 0.3401151E+01 0.2185670E-01 0.1070268E+00 -0.1272887E+00 -0.2026182E-01
124 2.740085 2.024483 0.591662 0.1056411E+00 0.4367126E+00 0.5843227E+00 0.3725110E+01 0.3447122E-01 0.1405689E+00 -0.1719596E+00 -0.3139072E-01
125 -0.712673 2.509679 -1.831009 0.1282634E+00 0.5460956E+00 0.9200240E+00 0.4116382E+01 0.2779041E-01 0.1846800E+00 -0.2328362E+00 -0.4815613E-01
126 -0.703059 2.981188 2.238208 0.8822450E-01 0.3519519E+00 0.3754340E+00 0.3423302E+01 0.2214431E-01 0.1088602E+00 -0.1297325E+00 -0.2087224E-01
127 0.602500 2.746921 2.041817 0.1088795E+00 0.4492763E+00 0.6232188E+00 0.3807820E+01 0.3594997E-01 0.1461612E+00 -0.1800033E+00 -0.3384212E-01
128 0.203737 -2.954122 3.503751 0.2582930E+00 0.9417994E+00 0.3613105E+01 0.7664948E+01 0.3821012E-02 0.4577517E+00 -0.6800536E+00 -0.2223019E+00
129 0.717408 1.733549 2.960157 0.1681190E+00 0.7036880E+00 0.1610735E+01 0.5014886E+01 0.3564359E-01 0.2643194E+00 -0.3527169E+00 -0.8839745E-01
130 2.738492 -0.472490 -1.753765 0.1560013E+00 0.6690317E+00 0.1422342E+01 0.4656363E+01 0.1671070E-01 0.2413076E+00 -0.3153572E+00 -0.7404963E-01
131 -1.788910 2.761983 -0.434233 0.1579671E+00 0.6734924E+00 0.1450499E+01 0.4723075E+01 0.1693672E-01 0.2447885E+00 -0.3212040E+00 -0.7641543E-01
132 -1.795763 3.211992 1.121706 0.2045558E+00 0.7628362E+00 0.2267821E+01 0.6415070E+01 0.5436248E-01 0.3310414E+00 -0.4713736E+00 -0.1403323E+00
134 -1.539306 1.106329 -3.909030 0.3279300E+00 -0.1772918E+01 0.6273431E+01 -0.6061218E+01 0.5496883E-02 0.1522654E+00 -0.7477601E+00 -0.5954948E+00
135 -3.901305 -1.481612 1.094059 0.3294282E+00 -0.1798400E+01 0.6380114E+01 -0.6020901E+01 0.4510905E-02 0.1514328E+00 -0.7524655E+00 -0.6010327E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 1.117595 1.108617 1.139600 0.3852068E-02 0.1551765E-01 0.8633933E-04 0.4203495E+00 -0.4722464E-01 0.2858060E-02 -0.1836707E-02 0.1021353E-02
58 0.032769 0.033807 2.538125 0.3773329E-02 0.1552310E-01 0.1459264E-03 0.4059842E+00 -0.5545144E+00 0.2849773E-02 -0.1818770E-02 0.1031003E-02
68 1.939635 -1.806553 1.968161 0.1216784E-01 0.5081131E-01 0.1330945E-02 0.8729888E+00 -0.9013761E+00 0.1031679E-01 -0.7930752E-02 0.2386038E-02
69 2.534929 -0.001539 0.057493 0.3832830E-02 0.1576916E-01 0.1551276E-03 0.4102079E+00 -0.6120486E+00 0.2897719E-02 -0.1853149E-02 0.1044570E-02
84 -1.772571 1.926383 1.927953 0.1212955E-01 0.5051988E-01 0.1242101E-02 0.8734238E+00 -0.8048894E+00 0.1025853E-01 -0.7887096E-02 0.2371437E-02
90 0.027946 2.515233 0.023829 0.3697034E-02 0.1512474E-01 0.1379723E-03 0.4027302E+00 -0.5602202E+00 0.2774590E-02 -0.1767994E-02 0.1006595E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 119 1 13 2.440929 2.442242 27
2 51 1 24 1.889631 1.889831 30
3 120 1 33 1.801159 1.801495 26
4 118 1 39 1.872751 1.873247 24
5 128 1 41 1.715831 1.715845 21
6 72 2 5 1.707531 1.707563 22
7 91 3 15 2.404882 2.406278 27
8 89 3 23 1.889504 1.890617 24
9 125 3 25 1.944839 1.945195 24
10 105 3 26 1.694793 1.694828 21
11 92 3 34 1.992521 1.993727 24
12 121 3 40 2.069346 2.070260 25
13 88 4 16 2.600465 2.601437 29
14 104 4 21 1.704597 1.704605 20
15 129 4 22 1.840225 1.840841 22
16 127 4 27 2.016174 2.016577 23
17 106 4 35 1.865564 1.866302 23
18 126 4 38 2.107621 2.108875 25
19 70 5 13 2.351882 2.353238 27
20 74 5 18 1.933340 1.933577 23
21 111 5 28 1.881811 1.883049 23
22 73 5 29 2.049643 2.050421 25
23 112 5 39 1.985046 1.985987 23
24 75 6 8 1.705783 1.705791 20
25 76 6 15 2.558776 2.559654 29
26 124 6 20 2.028160 2.028575 24
27 94 6 27 1.843761 1.844381 22
28 95 6 31 2.108929 2.110181 25
29 96 6 40 1.858118 1.858823 24
30 47 7 9 1.715921 1.715936 23
31 46 7 16 2.466722 2.467987 29
32 131 7 25 1.886329 1.886545 23
33 103 7 32 1.870009 1.870502 26
34 132 7 38 1.802095 1.802436 23
35 80 10 16 2.344103 2.345480 27
36 77 10 17 1.881977 1.883226 25
37 79 10 24 1.934512 1.934786 24
38 116 10 32 1.989388 1.990345 27
39 81 10 35 2.045054 2.045833 26
40 78 10 37 1.707745 1.707776 23
41 113 11 13 2.593800 2.594727 29
42 98 11 19 1.705006 1.705014 20
43 100 11 20 1.838861 1.839474 23
44 114 11 22 2.020885 2.021292 26
45 97 11 29 1.862762 1.863501 23
46 122 11 33 2.112943 2.114216 25
47 93 12 15 2.418819 2.420271 27
48 130 12 18 1.890704 1.890893 23
49 99 12 30 1.716663 1.716678 21
50 109 12 31 1.802896 1.803232 23
51 115 12 34 1.872191 1.872683 25
52 60 13 36 1.608740 1.608774 21
53 49 14 17 3.011298 3.019489 33
54 117 14 23 3.003856 3.010716 33
55 102 14 28 3.012685 3.020630 33
56 56 14 36 1.484451 1.484451 21
57 110 15 36 1.602676 1.602737 21
58 87 16 36 1.605198 1.605227 23
59 135 17 43 0.981145 0.981403 20
60 134 23 42 0.984082 0.984365 20
61 66 28 44 0.981155 0.981412 20

Timing

Factor
Cpu 33047.07
System 380.25
Elapsed 34146.57


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