GENERAL INFO

Title: /PMoW P01Mo01W08O31-0H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115198
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO31PW8
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: -3
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 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
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 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.4094 eV
Kinetic Energy 315.0310 eV
Coulomb (Steric+OrbInt) Energy -48.8949 eV
XC Energy -301.2632 eV
Solvation -11.6334 eV
Total Bonding Energy -356.1699 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053129
Orthogonalized Fragments: 0.00050092137167
SCF: 0.00033909200085

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
-1.64090827 -0.82567782 -12.45548837 12.59021502

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.99403046 3.14735779 3.35088925 -12.42019382 0.63801805 15.41422427

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.933483 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.788 40.684 190.789 280.261
Internal Energy (kcal.mol-1): 0.889 0.889 97.273 99.051
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 167.629 173.591
G (kJ.mol-1 // kcal.mol-1) -34297.9 // -8197.4

QTAIM

Geometry in the CP search

Atom x y z
W -0.863659 -3.588582 0.500772
W 0.998319 3.222162 -0.313856
W -2.150178 0.257197 2.965923
W 2.301059 -2.467155 -0.306658
W 1.294561 1.725823 2.968764
W -2.660267 2.537485 0.503791
W 0.841890 -1.980501 2.964580
W 3.546624 1.039207 0.511854
O 3.645875 -3.567882 -0.278899
O 1.765641 2.332957 4.519810
O -3.616343 3.965121 0.326949
O 0.412361 -1.402715 0.563105
O -0.048243 0.000828 -1.568896
O 1.008992 1.062472 0.551953
O -1.430921 0.348106 0.588352
O -2.952312 -0.781054 -2.020262
O 3.181221 -0.737222 0.098640
O 1.133050 -2.692805 4.514656
O 1.511997 -0.265479 3.179572
O -2.893010 0.373902 4.526239
O -0.983771 -1.172827 3.184201
O 0.808375 2.904690 -2.012629
O -2.216762 -2.393798 0.066765
O -0.939440 3.112266 0.078911
O 1.279217 4.937275 -0.268978
O -0.520469 1.443241 3.178902
O 2.117666 -2.116531 -1.999869
O 2.141998 -2.695816 1.901973
O 5.260027 1.162879 0.341706
O 3.253339 1.377863 2.264886
O -3.662931 1.254520 -0.369265
O -0.433423 -3.502077 2.257976
O 2.918269 2.557086 -0.344452
O -3.424333 -0.514935 1.931504
O -4.919297 -1.363040 -0.250737
O -2.821731 2.121312 2.260686
O 0.770252 -3.798931 -0.348961
O 1.271514 3.204552 1.903315
O -1.607184 -5.137356 0.326285
Mo -3.301460 -0.764551 -0.328604
P -0.016313 0.002413 -0.082602

Total CPs

Type CP Number
3,-3 41
3,+1 21
3,-1 58
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.863659 -3.588582 0.500772 0.4361416E+07
2 0.998319 3.222162 -0.313856 0.4361414E+07
3 -2.150178 0.257197 2.965923 0.4361414E+07
4 2.301059 -2.467155 -0.306658 0.4361414E+07
5 1.294561 1.725823 2.968764 0.4361414E+07
6 -2.660267 2.537485 0.503791 0.4361416E+07
7 0.841890 -1.980501 2.964580 0.4361414E+07
8 3.546624 1.039207 0.511854 0.4361416E+07
9 3.645875 -3.567882 -0.278899 0.3193471E+03
10 1.765641 2.332957 4.519810 0.3193651E+03
11 -3.616343 3.965121 0.326949 0.3193883E+03
12 0.412361 -1.402715 0.563105 0.3187967E+03
13 -0.048243 0.000828 -1.568896 0.3190524E+03
14 1.008992 1.062472 0.551953 0.3187991E+03
15 -1.430921 0.348106 0.588352 0.3188086E+03
16 -2.952312 -0.781054 -2.020262 0.3195340E+03
17 3.181221 -0.737222 0.098640 0.3187785E+03
18 1.133050 -2.692805 4.514656 0.3193676E+03
19 1.511997 -0.265479 3.179572 0.3188812E+03
20 -2.893010 0.373902 4.526239 0.3193610E+03
21 -0.983771 -1.172827 3.184201 0.3188747E+03
22 0.808375 2.904690 -2.012629 0.3193705E+03
23 -2.216762 -2.393798 0.066765 0.3188387E+03
24 -0.939440 3.112266 0.078911 0.3187764E+03
25 1.279217 4.937275 -0.268978 0.3193457E+03
26 -0.520469 1.443241 3.178902 0.3188890E+03
27 2.117666 -2.116531 -1.999869 0.3193710E+03
28 2.141998 -2.695816 1.901973 0.3190679E+03
29 5.260027 1.162879 0.341706 0.3193900E+03
30 3.253339 1.377863 2.264886 0.3190609E+03
31 -3.662931 1.254520 -0.369265 0.3190137E+03
32 -0.433423 -3.502077 2.257976 0.3190578E+03
33 2.918269 2.557086 -0.344452 0.3189605E+03
34 -3.424333 -0.514935 1.931504 0.3191117E+03
35 -4.919297 -1.363040 -0.250737 0.3195069E+03
36 -2.821731 2.121312 2.260686 0.3190543E+03
37 0.770252 -3.798931 -0.348961 0.3189597E+03
38 1.271514 3.204552 1.903315 0.3190712E+03
39 -1.607184 -5.137356 0.326285 0.3193879E+03
40 -3.301460 -0.764551 -0.328604 0.1240644E+06
41 -0.016313 0.002413 -0.082602 0.2439632E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -2.561925 -0.220024 0.931977 0.2523866E-01 0.9635079E-01 0.1054525E-01 0.1553108E+01 -0.2122253E+01 0.2229360E-01 -0.2049950E-01 0.1794098E-02
46 -1.598750 -0.366626 -1.165641 0.7713118E-02 0.2871370E-01 0.8650469E-03 0.7226156E+00 -0.1991011E+01 0.5650156E-02 -0.4121889E-02 0.1528268E-02
49 -2.097214 1.123300 1.495022 0.2079798E-01 0.7329010E-01 0.6394609E-02 0.1478892E+01 -0.2393054E+01 0.1673119E-01 -0.1513985E-01 0.1591337E-02
53 -2.563542 0.681424 0.093528 0.2694216E-01 0.1074118E+00 0.1661064E-01 0.1553396E+01 -0.6351220E+01 0.2485417E-01 -0.2285539E-01 0.1998773E-02
56 -0.550631 2.165423 1.545088 0.3882904E-02 0.1585140E-01 0.2042678E-03 0.4170036E+00 -0.1226694E+01 0.2917321E-02 -0.1871792E-02 0.1045530E-02
57 -0.507018 1.650161 0.230180 0.1040051E-01 0.4505831E-01 0.1620404E-02 0.7578725E+00 -0.1438488E+01 0.8932570E-02 -0.6600563E-02 0.2332007E-02
59 -0.656396 -0.722138 1.640960 0.7791873E-02 0.3228476E-01 0.7714676E-03 0.6536601E+00 -0.1368154E+01 0.6260096E-02 -0.4449002E-02 0.1811094E-02
60 0.000476 0.002142 3.133719 0.1172598E-01 0.5716248E-01 0.2191422E-02 0.7295991E+00 -0.1249650E+01 0.1126482E-01 -0.8239014E-02 0.3025803E-02
61 -0.280489 0.939466 1.636469 0.7799364E-02 0.3228706E-01 0.7734636E-03 0.6546612E+00 -0.1370540E+01 0.6261889E-02 -0.4452013E-02 0.1809877E-02
62 1.062396 -1.142667 -1.218947 0.7819012E-02 0.2938205E-01 0.9655701E-03 0.7224107E+00 -0.2282565E+01 0.5781422E-02 -0.4217330E-02 0.1564092E-02
65 1.411674 -2.075135 0.991076 0.2749049E-01 0.1076875E+00 0.1514691E-01 0.1602330E+01 -0.3116486E+01 0.2513754E-01 -0.2335320E-01 0.1784335E-02
68 0.953299 -0.205162 1.633428 0.7670836E-02 0.3167085E-01 0.7433263E-03 0.6491693E+00 -0.1369237E+01 0.6135131E-02 -0.4352550E-02 0.1782582E-02
70 1.685407 -0.390207 0.242079 0.1004373E-01 0.4361991E-01 0.1494218E-02 0.7386185E+00 -0.1422265E+01 0.8612421E-02 -0.6319865E-02 0.2292556E-02
74 2.189018 -0.611664 1.571183 0.3896513E-02 0.1594846E-01 0.2179149E-03 0.4168898E+00 -0.1381225E+01 0.2935108E-02 -0.1883101E-02 0.1052007E-02
75 0.412453 -2.619454 0.175894 0.2738620E-01 0.1075050E+00 0.1626090E-01 0.1594915E+01 -0.5222009E+01 0.2506172E-01 -0.2324719E-01 0.1814528E-02
82 0.072662 -2.372148 1.478934 0.2010750E-01 0.7038922E-01 0.5842418E-02 0.1455583E+01 -0.2352126E+01 0.1600059E-01 -0.1440388E-01 0.1596710E-02
89 1.097577 2.257837 0.997946 0.2732843E-01 0.1073656E+00 0.1523351E-01 0.1591375E+01 -0.3289472E+01 0.2501338E-01 -0.2318537E-01 0.1828012E-02
94 0.442843 1.513900 -1.228540 0.7845939E-02 0.2945103E-01 0.9743493E-03 0.7248601E+00 -0.2318301E+01 0.5798000E-02 -0.4233242E-02 0.1564758E-02
101 2.015591 1.252646 1.479933 0.1969358E-01 0.6850121E-01 0.5480608E-02 0.1444739E+01 -0.2305164E+01 0.1554047E-01 -0.1395563E-01 0.1584836E-02
104 -1.194211 -1.256632 0.221706 0.1007716E-01 0.4328453E-01 0.1509454E-02 0.7484754E+00 -0.1447959E+01 0.8563981E-02 -0.6306828E-02 0.2257153E-02
105 2.083258 1.645360 0.182179 0.2738374E-01 0.1070558E+00 0.1593794E-01 0.1601367E+01 -0.4704836E+01 0.2498578E-01 -0.2320762E-01 0.1778165E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.344810 -0.625332 0.847426 0.6028657E-01 0.2400508E+00 0.1589628E+00 0.2660793E+01 0.9868215E-02 0.6662201E-01 -0.7323134E-01 -0.6609327E-02
44 -4.168111 -1.083731 -0.284445 0.2341453E+00 0.8482823E+00 0.2926725E+01 0.7225730E+01 0.2502240E-01 0.3967745E+00 -0.5814784E+00 -0.1847039E+00
45 -2.321728 -0.205983 0.130629 0.5043732E-01 0.1907335E+00 0.9909660E-01 0.2487556E+01 0.2193449E-01 0.5155810E-01 -0.5543282E-01 -0.3874718E-02
47 -2.741979 2.302991 1.445758 0.1989203E+00 0.7466065E+00 0.2140204E+01 0.6256336E+01 0.5588958E-01 0.3190603E+00 -0.4514689E+00 -0.1324087E+00
48 -3.178202 3.310671 0.407859 0.2504310E+00 0.9106977E+00 0.3373521E+01 0.7528684E+01 0.5159068E-02 0.4374644E+00 -0.6472544E+00 -0.2097900E+00
50 -2.488711 1.231322 2.573477 0.9392807E-01 0.3768950E+00 0.4375780E+00 0.3548557E+01 0.2288763E-01 0.1185422E+00 -0.1428607E+00 -0.2431848E-01
51 -2.553141 0.320583 3.810338 0.2476892E+00 0.8962886E+00 0.3283550E+01 0.7510640E+01 0.1034186E-01 0.4298690E+00 -0.6356658E+00 -0.2057968E+00
54 -2.009439 1.414104 0.528597 0.3687365E-01 0.1388667E+00 0.4437114E-01 0.2027101E+01 0.7622440E-01 0.3487348E-01 -0.3503028E-01 -0.1568076E-03
58 0.154382 -0.562345 0.180747 0.1824802E+00 0.5361412E+00 0.1534459E+01 0.7545599E+01 0.1377221E-01 0.2579196E+00 -0.3818040E+00 -0.1238843E+00
63 -0.029173 0.001783 -0.691501 0.2350749E+00 0.1125754E+01 0.3977478E+01 0.5480832E+01 0.2152322E-02 0.4447120E+00 -0.6079854E+00 -0.1632734E+00
64 1.327914 -1.894060 0.129884 0.5589338E-01 0.2113443E+00 0.1235365E+00 0.2664137E+01 0.2053777E-01 0.5868447E-01 -0.6453287E-01 -0.5848400E-02
66 0.616944 -1.666802 1.727020 0.3708141E-01 0.1407090E+00 0.4522351E-01 0.2019381E+01 0.1440426E+00 0.3529088E-01 -0.3540451E-01 -0.1136287E-03
67 1.055461 -1.083450 -1.574714 0.8080315E-02 0.3083048E-01 0.1607693E-02 0.7272438E+00 0.9768424E+00 0.6072633E-02 -0.4437646E-02 0.1634987E-02
69 1.186270 -1.055780 3.071243 0.1735729E+00 0.7220519E+00 0.1740926E+01 0.5154435E+01 0.2406152E-01 0.2754157E+00 -0.3703185E+00 -0.9490275E-01
72 1.530095 -2.359782 2.379423 0.1945285E+00 0.7373884E+00 0.2037100E+01 0.6103172E+01 0.5113156E-01 0.3104151E+00 -0.4364831E+00 -0.1260680E+00
73 0.394566 1.482334 -1.575117 0.8086198E-02 0.3084147E-01 0.1599751E-02 0.7278671E+00 0.1022639E+01 0.6075598E-02 -0.4440829E-02 0.1634768E-02
76 2.755790 -1.547200 -0.087365 0.1227356E+00 0.5254476E+00 0.8578915E+00 0.3975282E+01 0.2485783E-01 0.1746080E+00 -0.2178542E+00 -0.4324613E-01
77 3.341521 0.090661 0.290030 0.1686509E+00 0.7236942E+00 0.1668744E+01 0.4901991E+01 0.2743458E-01 0.2684300E+00 -0.3559364E+00 -0.8750642E-01
78 -3.467984 0.295849 -0.332530 0.1018869E+00 0.3948942E+00 0.5082273E+00 0.3878494E+01 0.2127902E-01 0.1296322E+00 -0.1605407E+00 -0.3090859E-01
79 -1.760043 0.300078 1.740845 0.3872404E-01 0.1483235E+00 0.5112166E-01 0.2059227E+01 0.1151017E+00 0.3744691E-01 -0.3781294E-01 -0.3660330E-03
80 -1.581803 -2.941442 0.268396 0.1706637E+00 0.7252901E+00 0.1695263E+01 0.4988884E+01 0.2753156E-01 0.2716479E+00 -0.3619732E+00 -0.9032534E-01
81 -0.217487 -2.451352 0.514272 0.3532338E-01 0.1323762E+00 0.3963517E-01 0.1979583E+01 0.9324134E-01 0.3298144E-01 -0.3286883E-01 0.1126146E-03
83 -1.266435 -4.427587 0.406130 0.2507506E+00 0.9091320E+00 0.3374855E+01 0.7557699E+01 0.6127278E-02 0.4378114E+00 -0.6483399E+00 -0.2105284E+00
84 0.169838 -2.765010 2.570913 0.9291866E-01 0.3732785E+00 0.4271774E+00 0.3518993E+01 0.2368666E-01 0.1169449E+00 -0.1405702E+00 -0.2362531E-01
85 -0.625687 -3.532461 1.443025 0.1996294E+00 0.7501750E+00 0.2157966E+01 0.6263610E+01 0.5530165E-01 0.3208126E+00 -0.4540815E+00 -0.1332689E+00
86 1.480766 -3.153080 -0.312785 0.1133621E+00 0.4459963E+00 0.6584700E+00 0.4102624E+01 0.1989483E-01 0.1505725E+00 -0.1896459E+00 -0.3907343E-01
87 1.136192 1.375110 1.723183 0.3590244E-01 0.1353611E+00 0.4139760E-01 0.1989112E+01 0.1599081E+00 0.3377886E-01 -0.3371745E-01 0.6140648E-04
88 1.550127 2.055214 3.808456 0.2484597E+00 0.8941840E+00 0.3291500E+01 0.7567389E+01 0.9143664E-02 0.4309739E+00 -0.6384019E+00 -0.2074279E+00
90 1.283092 2.509190 2.382151 0.1957829E+00 0.7400544E+00 0.2061401E+01 0.6146682E+01 0.5033211E-01 0.3128790E+00 -0.4407445E+00 -0.1278654E+00
91 0.982456 2.096944 0.121072 0.5713676E-01 0.2162070E+00 0.1302130E+00 0.2701486E+01 0.2182118E-01 0.6037119E-01 -0.6669061E-01 -0.6319425E-02
92 2.311683 1.533632 2.576522 0.9217447E-01 0.3709849E+00 0.4202980E+00 0.3493612E+01 0.2495578E-01 0.1158340E+00 -0.1389219E+00 -0.2308782E-01
93 3.194346 1.847385 0.057222 0.1788096E+00 0.6943666E+00 0.1743816E+01 0.5632168E+01 0.5479270E-01 0.2786773E+00 -0.3837630E+00 -0.1050857E+00
95 -1.736566 2.835684 0.276197 0.1672652E+00 0.7172698E+00 0.1638150E+01 0.4878355E+01 0.2712793E-01 0.2653407E+00 -0.3513639E+00 -0.8602323E-01
96 -1.532398 -0.395357 -1.603028 0.8194174E-02 0.3148031E-01 0.1726846E-02 0.7290369E+00 0.7039325E+00 0.6202981E-02 -0.4535885E-02 0.1667096E-02
97 -0.583507 0.143228 0.191930 0.1830979E+00 0.5401177E+00 0.1549561E+01 0.7532351E+01 0.1262592E-01 0.2595344E+00 -0.3840394E+00 -0.1245050E+00
98 0.396626 0.427258 0.175953 0.1821951E+00 0.5327454E+00 0.1520053E+01 0.7573930E+01 0.1690704E-01 0.2569149E+00 -0.3806435E+00 -0.1237286E+00
99 0.323953 1.559030 3.072872 0.1759135E+00 0.7306528E+00 0.1787985E+01 0.5208757E+01 0.2418548E-01 0.2803502E+00 -0.3780371E+00 -0.9768696E-01
100 1.403365 0.670767 3.069881 0.1155501E+00 0.4873057E+00 0.7287414E+00 0.3876405E+01 0.3358890E-01 0.1599257E+00 -0.1980250E+00 -0.3809928E-01
102 -3.186397 1.839204 0.039891 0.1815554E+00 0.6992613E+00 0.1791632E+01 0.5736614E+01 0.5488137E-01 0.2836849E+00 -0.3925544E+00 -0.1088696E+00
103 -2.826856 -0.152002 2.396417 0.2006977E+00 0.7559896E+00 0.2168155E+01 0.6270972E+01 0.5130151E-01 0.3235312E+00 -0.4580649E+00 -0.1345338E+00
106 2.235138 1.036464 0.513354 0.3478344E-01 0.1302191E+00 0.3809696E-01 0.1961369E+01 0.1027967E+00 0.3234517E-01 -0.3213556E-01 0.2096026E-03
107 4.474892 1.106279 0.419571 0.2511514E+00 0.9093429E+00 0.3382457E+01 0.7576086E+01 0.5368430E-02 0.4386097E+00 -0.6498836E+00 -0.2112739E+00
108 -1.513356 -0.498991 3.073918 0.1715548E+00 0.7134783E+00 0.1697788E+01 0.5115686E+01 0.2336506E-01 0.2709935E+00 -0.3636174E+00 -0.9262394E-01
109 -0.025695 3.152120 -0.101184 0.1235950E+00 0.5287145E+00 0.8699503E+00 0.3996933E+01 0.2375794E-01 0.1761706E+00 -0.2201626E+00 -0.4399198E-01
110 0.999781 -2.366952 3.803703 0.2487068E+00 0.8963981E+00 0.3302602E+01 0.7561217E+01 0.9314901E-02 0.4318105E+00 -0.6395215E+00 -0.2077110E+00
111 2.200281 -2.574087 0.849611 0.7153001E-01 0.2830963E+00 0.2306078E+00 0.3000264E+01 0.8128459E-02 0.8257286E-01 -0.9437165E-01 -0.1179879E-01
112 2.200221 -2.277407 -1.221969 0.2426845E+00 0.9307806E+00 0.3291109E+01 0.6990407E+01 0.2026546E-01 0.4262357E+00 -0.6197763E+00 -0.1935406E+00
113 -1.284071 0.879643 3.068324 0.1119086E+00 0.4731881E+00 0.6808969E+00 0.3784588E+01 0.3238930E-01 0.1534823E+00 -0.1886675E+00 -0.3518525E-01
114 1.151552 4.150405 -0.287741 0.2435121E+00 0.8980374E+00 0.3218605E+01 0.7286510E+01 0.2793405E-01 0.4223212E+00 -0.6201330E+00 -0.1978118E+00
115 1.139032 3.191240 0.846553 0.7013975E-01 0.2773497E+00 0.2202980E+00 0.2963869E+01 0.8313350E-02 0.8047614E-01 -0.9161485E-01 -0.1113870E-01
116 -2.721893 -1.611872 -0.116396 0.1119060E+00 0.4773677E+00 0.6893463E+00 0.3751306E+01 0.2791187E-01 0.1541760E+00 -0.1890100E+00 -0.3483404E-01
117 0.014952 -3.685272 0.049633 0.1782874E+00 0.6925930E+00 0.1733074E+01 0.5619136E+01 0.5471966E-01 0.2775894E+00 -0.3820306E+00 -0.1044412E+00
118 0.896501 3.049080 -1.232256 0.2428334E+00 0.9302615E+00 0.3292794E+01 0.7001464E+01 0.2031662E-01 0.4264266E+00 -0.6202878E+00 -0.1938612E+00
119 3.028338 -3.063931 -0.290003 0.2437870E+00 0.8989434E+00 0.3226253E+01 0.7292870E+01 0.2749445E-01 0.4229854E+00 -0.6212350E+00 -0.1982496E+00
120 2.002805 2.852103 -0.313729 0.1126260E+00 0.4428821E+00 0.6487851E+00 0.4086861E+01 0.1977520E-01 0.1492302E+00 -0.1877399E+00 -0.3850971E-01
121 3.377399 1.222379 1.452026 0.2005592E+00 0.7529711E+00 0.2178139E+01 0.6288871E+01 0.5504119E-01 0.3228009E+00 -0.4573591E+00 -0.1345582E+00
122 -0.122697 -1.546724 3.070113 0.1172775E+00 0.4949407E+00 0.7530792E+00 0.3912173E+01 0.3188276E-01 0.1631690E+00 -0.2026028E+00 -0.3943383E-01
123 -3.113184 -0.771542 -1.232968 0.2329758E+00 0.8835050E+00 0.2990705E+01 0.6880008E+01 0.2010245E-01 0.4005226E+00 -0.5801689E+00 -0.1796463E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 0.005296 0.002577 1.941390 0.4272198E-02 0.1744690E-01 0.1073649E-03 0.4442703E+00 -0.2498566E-01 0.3230780E-02 -0.2099836E-02 0.1130944E-02
55 -0.538500 2.049335 1.481310 0.3877216E-02 0.1588594E-01 0.1715455E-03 0.4150817E+00 -0.7716451E+00 0.2922405E-02 -0.1873325E-02 0.1049080E-02
71 2.005183 -0.524776 1.459141 0.3866572E-02 0.1591408E-01 0.1590403E-03 0.4124536E+00 -0.6191562E+00 0.2925839E-02 -0.1873158E-02 0.1052681E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.531823 2.532940 29
2 80 1 24 1.856545 1.856717 23
3 85 1 33 1.811175 1.811522 23
4 117 1 39 1.853633 1.854099 22
5 83 1 41 1.726840 1.726849 22
6 119 2 5 1.738073 1.738092 22
7 91 3 15 2.326801 2.327827 27
8 118 3 23 1.738591 1.738602 21
9 109 3 25 1.980215 1.980451 23
10 114 3 26 1.738542 1.738558 23
11 120 3 34 2.032110 2.032970 24
12 115 3 40 2.234008 2.234574 27
13 79 4 16 2.485646 2.486608 29
14 51 4 21 1.732053 1.732061 21
15 108 4 22 1.858257 1.858678 22
16 113 4 27 2.026823 2.027068 25
17 103 4 35 1.813748 1.814192 25
18 50 4 38 2.103157 2.104027 25
19 64 5 13 2.335958 2.337021 29
20 76 5 18 1.982832 1.983072 24
21 112 5 28 1.738831 1.738843 22
22 111 5 29 2.226126 2.226688 27
23 86 5 39 2.029479 2.030339 24
24 88 6 8 1.730974 1.730983 22
25 87 6 15 2.522412 2.523226 29
26 100 6 20 2.014200 2.014498 25
27 99 6 27 1.848877 1.849292 23
28 92 6 31 2.110292 2.111202 27
29 90 6 40 1.822732 1.823241 25
30 48 7 9 1.727280 1.727288 22
31 54 7 16 2.512334 2.513512 29
32 95 7 25 1.863368 1.863525 22
33 102 7 32 1.847583 1.848030 23
34 47 7 38 1.812719 1.813072 23
35 45 10 16 2.361722 2.362988 27
36 123 10 17 1.727391 1.727425 22
37 116 10 24 1.996831 1.997167 23
38 78 10 32 2.051575 2.052603 25
39 43 10 35 2.277168 2.277828 27
40 44 10 37 1.726746 1.726778 22
41 66 11 13 2.507073 2.507939 29
42 110 11 19 1.730573 1.730580 20
43 69 11 20 1.853797 1.854222 23
44 122 11 22 2.008385 2.008689 25
45 72 11 29 1.825127 1.825653 24
46 84 11 33 2.107346 2.108245 27
47 106 12 15 2.538056 2.539205 29
48 77 12 18 1.860098 1.860256 22
49 107 12 30 1.726266 1.726276 21
50 121 12 31 1.809372 1.809708 23
51 93 12 34 1.852578 1.853050 22
52 58 13 36 1.604707 1.604741 22
53 96 14 17 3.041166 3.073882 33
54 73 14 23 3.059919 3.100918 33
55 67 14 28 3.059429 3.098238 33
56 63 14 36 1.486638 1.486639 21
57 98 15 36 1.605501 1.605533 25
58 97 16 36 1.603371 1.603424 23

Timing

Factor
Cpu 29370.54
System 373.71
Elapsed 30400.09


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