GENERAL INFO

Title: /AsMoW As01Mo05W06O39-1H-iso-2016000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115701
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo5O39W6
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: -6
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 0.54
System 0.03
Elapsed 0.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.30

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 0.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.03
Elapsed 2.12

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -353.6793 eV
Kinetic Energy 408.2991 eV
Coulomb (Steric+OrbInt) Energy -85.5469 eV
XC Energy -373.1243 eV
Solvation -42.7111 eV
Total Bonding Energy -446.7625 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075312
Orthogonalized Fragments: 0.00039924427069
SCF: 0.00025293423189

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
1.69698034 -0.14422890 1.72637064 2.42505667

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.68879377 3.18712351 -7.70660499 7.68022050 8.20949706 11.00857327

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.855223 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.055 41.264 225.905 316.224
Internal Energy (kcal.mol-1): 0.889 0.889 125.492 127.269
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.052 222.014
G (kJ.mol-1 // kcal.mol-1) -42965.5 // -10269

QTAIM

Geometry in the CP search

Atom x y z
W 0.081217 -2.540979 2.559730
W 2.425984 -2.663889 0.015746
W 2.592024 2.548405 -0.158860
W -2.539482 2.483625 0.072659
W -2.610087 -2.513503 -0.098392
W -2.543742 -0.242643 -2.682018
As -0.072194 -0.067120 -0.074951
Mo 0.121625 2.491375 -2.570178
Mo -0.051277 2.573523 2.529564
Mo -2.550067 0.164205 2.625390
Mo 2.583163 -0.144326 2.537514
Mo 2.543609 -0.048923 -2.610137
O 0.922695 -1.059303 0.909670
O -1.074583 -1.028245 -1.048230
O 0.976762 0.901421 -1.017224
O -0.967155 0.960503 0.964607
O -2.985620 -1.136075 1.158380
O 3.014012 -1.189954 -1.117584
O -2.993766 1.125221 -1.071208
O 2.978170 1.205853 1.195886
O 1.362053 -1.124821 -3.298006
O 1.099492 1.140122 3.001739
O -1.169874 1.138984 -2.996142
O -1.167959 -1.151244 3.048479
O -1.130866 3.005398 -1.110840
O -1.176626 -2.999631 1.203669
O 1.144416 3.049775 1.163917
O 1.204281 -3.269931 -1.109429
O 3.394527 -1.482584 1.556209
O -3.466183 -1.583769 -1.552915
O 3.460609 1.575813 -1.452582
O -3.438532 1.501831 1.566890
O 1.464871 -1.477359 3.439630
O 1.560158 1.567680 -3.401664
O -1.536033 1.505666 3.474508
O -1.858507 -1.394926 -3.815242
O -1.590086 -3.665591 -1.289564
O -1.536884 3.368987 1.567969
O 1.524901 -3.422762 1.601471
O 1.486322 3.430279 -1.467945
O -0.233416 -3.733979 3.789690
O 3.915237 -0.169961 -3.683076
O -0.220689 3.721051 -3.741081
O 0.244372 3.753599 3.768515
O 3.760481 -3.785921 -0.154033
O 3.747951 3.799356 0.215396
O -3.750232 3.713623 -0.215400
O -3.878363 -3.646748 0.276031
O -3.916694 0.374496 -3.584582
O -3.765135 -0.211973 3.802397
O 3.741953 0.216317 3.775142
H -0.618332 -3.440247 -1.305213

Total CPs

Type CP Number
3,-3 52
3,+1 41
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.081217 -2.540979 2.559730 0.4361414E+07
2 2.425984 -2.663889 0.015746 0.4361415E+07
3 2.592024 2.548405 -0.158860 0.4361415E+07
4 -2.539482 2.483625 0.072659 0.4361414E+07
5 -2.610087 -2.513503 -0.098392 0.4361414E+07
6 -2.543742 -0.242643 -2.682018 0.4361414E+07
7 -0.072194 -0.067120 -0.074951 0.4276086E+05
8 0.121625 2.491375 -2.570178 0.1240648E+06
9 -0.051277 2.573523 2.529564 0.1240649E+06
10 -2.550067 0.164205 2.625390 0.1240649E+06
11 2.583163 -0.144326 2.537514 0.1240649E+06
12 2.543609 -0.048923 -2.610137 0.1240647E+06
13 0.922695 -1.059303 0.909670 0.3190147E+03
14 -1.074583 -1.028245 -1.048230 0.3190716E+03
15 0.976762 0.901421 -1.017224 0.3190409E+03
16 -0.967155 0.960503 0.964607 0.3190258E+03
17 -2.985620 -1.136075 1.158380 0.3189374E+03
18 3.014012 -1.189954 -1.117584 0.3188872E+03
19 -2.993766 1.125221 -1.071208 0.3189937E+03
20 2.978170 1.205853 1.195886 0.3189139E+03
21 1.362053 -1.124821 -3.298006 0.3194883E+03
22 1.099492 1.140122 3.001739 0.3190250E+03
23 -1.169874 1.138984 -2.996142 0.3189074E+03
24 -1.167959 -1.151244 3.048479 0.3189322E+03
25 -1.130866 3.005398 -1.110840 0.3189306E+03
26 -1.176626 -2.999631 1.203669 0.3188758E+03
27 1.144416 3.049775 1.163917 0.3189859E+03
28 1.204281 -3.269931 -1.109429 0.3192405E+03
29 3.394527 -1.482584 1.556209 0.3191318E+03
30 -3.466183 -1.583769 -1.552915 0.3189145E+03
31 3.460609 1.575813 -1.452582 0.3190725E+03
32 -3.438532 1.501831 1.566890 0.3190273E+03
33 1.464871 -1.477359 3.439630 0.3190000E+03
34 1.560158 1.567680 -3.401664 0.3190829E+03
35 -1.536033 1.505666 3.474508 0.3191018E+03
36 -1.858507 -1.394926 -3.815242 0.3192834E+03
37 -1.590086 -3.665591 -1.289564 0.3187195E+03
38 -1.536884 3.368987 1.567969 0.3190310E+03
39 1.524901 -3.422762 1.601471 0.3189351E+03
40 1.486322 3.430279 -1.467945 0.3189971E+03
41 -0.233416 -3.733979 3.789690 0.3193047E+03
42 3.915237 -0.169961 -3.683076 0.3193858E+03
43 -0.220689 3.721051 -3.741081 0.3194467E+03
44 0.244372 3.753599 3.768515 0.3194183E+03
45 3.760481 -3.785921 -0.154033 0.3192622E+03
46 3.747951 3.799356 0.215396 0.3192937E+03
47 -3.750232 3.713623 -0.215400 0.3192728E+03
48 -3.878363 -3.646748 0.276031 0.3193069E+03
49 -3.916694 0.374496 -3.584582 0.3192528E+03
50 -3.765135 -0.211973 3.802397 0.3194354E+03
51 3.741953 0.216317 3.775142 0.3194291E+03
52 -0.618332 -3.440247 -1.305213 0.4398003E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.675523 0.491492 -0.542640 0.1016770E-01 0.3871542E-01 0.1319591E-02 0.8493767E+00 -0.1574752E+01 0.7822735E-02 -0.5966616E-02 0.1856119E-02
54 -2.174426 1.123368 1.342083 0.2671108E-01 0.1060997E+00 0.1572249E-01 0.1550189E+01 -0.4701894E+01 0.2453640E-01 -0.2254786E-01 0.1988535E-02
55 -1.093129 1.356805 2.192595 0.2426737E-01 0.9467587E-01 0.1185073E-01 0.1480512E+01 -0.3429906E+01 0.2161968E-01 -0.1957038E-01 0.2049292E-02
57 -1.677188 -0.526153 0.544564 0.9548897E-02 0.3646070E-01 0.1162992E-02 0.8122883E+00 -0.1565125E+01 0.7310809E-02 -0.5506442E-02 0.1804367E-02
59 -2.905757 0.222589 0.288464 0.6208267E-02 0.2626513E-01 0.6859969E-03 0.5501962E+00 -0.1870132E+01 0.4979646E-02 -0.3393009E-02 0.1586637E-02
60 -0.198942 2.939851 0.234557 0.5764776E-02 0.2406856E-01 0.6258419E-03 0.5306406E+00 -0.2325408E+01 0.4543583E-02 -0.3070026E-02 0.1473557E-02
62 0.548163 1.678656 0.474816 0.7444955E-02 0.2894290E-01 0.6458196E-03 0.6758358E+00 -0.1408774E+01 0.5638844E-02 -0.4041963E-02 0.1596882E-02
67 -2.887489 -0.299049 -0.281212 0.6004007E-02 0.2487245E-01 0.5415962E-03 0.5494942E+00 -0.1490147E+01 0.4714878E-02 -0.3211644E-02 0.1503235E-02
70 -0.583310 0.503357 -1.677659 0.9243084E-02 0.3558949E-01 0.1090748E-02 0.7882300E+00 -0.1541979E+01 0.7100443E-02 -0.5303516E-02 0.1796928E-02
73 -2.248494 -1.206051 -1.362450 0.3113193E-01 0.1298737E+00 0.2422578E-01 0.1634689E+01 -0.6004805E+01 0.3049158E-01 -0.2851474E-01 0.1976843E-02
78 -2.027188 1.996268 2.068554 0.1226784E-01 0.5743211E-01 0.1892400E-02 0.7829583E+00 -0.1130182E+01 0.1144564E-01 -0.8533254E-02 0.2912386E-02
81 -0.636714 -1.681821 0.486199 0.9186355E-02 0.3525876E-01 0.1017877E-02 0.7875017E+00 -0.1475940E+01 0.7033390E-02 -0.5252091E-02 0.1781299E-02
82 -0.045429 -2.259564 -1.047125 0.6330464E-02 0.2468747E-01 0.8125859E-03 0.6046849E+00 -0.6628300E+01 0.4736585E-02 -0.3301301E-02 0.1435284E-02
85 -1.738568 1.719456 -1.725898 0.1163966E-01 0.5688636E-01 0.2195787E-02 0.7241673E+00 -0.1281349E+01 0.1119753E-01 -0.8173466E-02 0.3024061E-02
92 -0.309059 -1.015781 -2.763912 0.3066652E-02 0.1218029E-01 0.1091656E-03 0.3662098E+00 -0.1307399E+01 0.2215904E-02 -0.1386735E-02 0.8291680E-03
93 -0.515544 1.626645 -0.579920 0.8960071E-02 0.3426904E-01 0.9518486E-03 0.7772553E+00 -0.1462440E+01 0.6821331E-02 -0.5075402E-02 0.1745929E-02
94 0.201143 2.978977 -0.167735 0.5731398E-02 0.2371769E-01 0.5980523E-03 0.5333044E+00 -0.2156185E+01 0.4479979E-02 -0.3030536E-02 0.1449443E-02
95 -1.761865 -1.727677 1.788266 0.1236424E-01 0.6200266E-01 0.2563927E-02 0.7347655E+00 -0.1256339E+01 0.1223200E-01 -0.8963339E-02 0.3268663E-02
96 -0.268186 -0.504109 -3.177306 0.3084857E-02 0.1221522E-01 0.1254908E-03 0.3687825E+00 -0.1463679E+01 0.2223569E-02 -0.1393332E-02 0.8302368E-03
99 -0.563504 -0.558930 1.662931 0.8157283E-02 0.3185869E-01 0.7930726E-03 0.7149809E+00 -0.1421193E+01 0.6258880E-02 -0.4553087E-02 0.1705793E-02
101 -0.236982 0.198420 2.955673 0.5668190E-02 0.2371039E-01 0.5974045E-03 0.5236991E+00 -0.2201368E+01 0.4469111E-02 -0.3010625E-02 0.1458486E-02
102 0.323996 -1.923485 -0.734246 0.5995066E-02 0.2336352E-01 0.5714980E-03 0.5835322E+00 -0.2013396E+01 0.4461978E-02 -0.3083074E-02 0.1378903E-02
104 0.536366 0.434254 1.653302 0.7836142E-02 0.3069874E-01 0.7410196E-03 0.6939525E+00 -0.1429301E+01 0.6004101E-02 -0.4333517E-02 0.1670584E-02
105 0.579635 -1.614359 -1.717543 0.3037637E-02 0.1171797E-01 0.7927302E-04 0.3746743E+00 -0.1130873E+01 0.2135930E-02 -0.1342366E-02 0.7935635E-03
106 0.005672 -3.073097 0.039098 0.5114306E-02 0.2017728E-01 0.4987329E-03 0.5184756E+00 -0.4205088E+01 0.3798773E-02 -0.2553226E-02 0.1245547E-02
111 2.213368 0.979553 -1.458135 0.2347567E-01 0.8947953E-01 0.9212976E-02 0.1482243E+01 -0.2199957E+01 0.2043952E-01 -0.1850916E-01 0.1930360E-02
117 1.643694 -0.585007 -0.557448 0.8772545E-02 0.3497965E-01 0.9514145E-03 0.7350897E+00 -0.1417765E+01 0.6901325E-02 -0.5057736E-02 0.1843589E-02
120 1.245454 -2.229270 1.166718 0.2983880E-01 0.1221669E+00 0.2180944E-01 0.1619180E+01 -0.7818845E+01 0.2860324E-01 -0.2666476E-01 0.1938482E-02
122 1.656200 0.475969 0.543440 0.7366126E-02 0.2863063E-01 0.6449305E-03 0.6711931E+00 -0.1429464E+01 0.5572468E-02 -0.3987276E-02 0.1585191E-02
125 -1.073798 2.139884 1.381828 0.2802712E-01 0.1131467E+00 0.1759264E-01 0.1574958E+01 -0.4232828E+01 0.2628283E-01 -0.2427899E-01 0.2003839E-02
126 1.576236 -1.991000 -1.991019 0.6624402E-02 0.2946698E-01 0.9242989E-03 0.5464142E+00 -0.2099046E+01 0.5582046E-02 -0.3797347E-02 0.1784699E-02
128 0.145529 -0.176665 2.967727 0.5704499E-02 0.2356726E-01 0.6216006E-03 0.5325167E+00 -0.2568125E+01 0.4450792E-02 -0.3009769E-02 0.1441024E-02
143 1.371985 -1.069865 2.126804 0.2486023E-01 0.9651582E-01 0.1174254E-01 0.1511901E+01 -0.2811089E+01 0.2216607E-01 -0.2020318E-01 0.1962887E-02
144 1.205099 2.138591 -1.246247 0.2585213E-01 0.1029070E+00 0.1521830E-01 0.1513545E+01 -0.6446230E+01 0.2364094E-01 -0.2155512E-01 0.2085817E-02
145 1.721288 1.779696 1.772260 0.1218620E-01 0.6056151E-01 0.2460638E-02 0.7342830E+00 -0.1263696E+01 0.1194647E-01 -0.8752567E-02 0.3193906E-02
146 2.147556 -1.376735 1.099472 0.2555938E-01 0.1017389E+00 0.1470499E-01 0.1502138E+01 -0.5493914E+01 0.2332423E-01 -0.2121373E-01 0.2110495E-02
151 2.926519 -0.068163 0.111188 0.4802095E-02 0.1936221E-01 0.4703049E-03 0.4864551E+00 -0.1222252E+02 0.3619488E-02 -0.2398422E-02 0.1221066E-02
153 1.452968 0.972833 -2.200411 0.2682831E-01 0.1055827E+00 0.1392668E-01 0.1569192E+01 -0.2659093E+01 0.2450043E-01 -0.2260518E-01 0.1895245E-02
159 1.997764 -1.998071 2.024742 0.1197893E-01 0.5630717E-01 0.1763254E-02 0.7675022E+00 -0.1097063E+01 0.1118519E-01 -0.8293587E-02 0.2891603E-02
162 2.038528 1.995864 -1.998691 0.1172284E-01 0.5411440E-01 0.1691121E-02 0.7703508E+00 -0.1113605E+01 0.1075603E-01 -0.7983456E-02 0.2772572E-02
165 2.921703 0.141967 -0.107708 0.4783764E-02 0.1937895E-01 0.4336131E-03 0.4829468E+00 -0.3502305E+01 0.3619783E-02 -0.2394829E-02 0.1224954E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.285891 0.090539 -3.168381 0.2328464E+00 0.8639485E+00 0.2940220E+01 0.7029232E+01 0.2258330E-01 0.3970287E+00 -0.5780702E+00 -0.1810415E+00
58 -3.295448 -3.126122 0.102450 0.2409138E+00 0.8984272E+00 0.3175033E+01 0.7154289E+01 0.2378505E-02 0.4175549E+00 -0.6105029E+00 -0.1929481E+00
61 -2.997472 1.955150 0.865736 0.1238403E+00 0.4828404E+00 0.7834733E+00 0.4391166E+01 0.2596521E-01 0.1688164E+00 -0.2169227E+00 -0.4810631E-01
63 -3.046200 -2.009094 -0.875735 0.1488846E+00 0.5806537E+00 0.1170315E+01 0.4963396E+01 0.6619928E-01 0.2168595E+00 -0.2885557E+00 -0.7169612E-01
65 -2.043343 -3.109029 -0.722025 0.1450270E+00 0.5431522E+00 0.1080003E+01 0.5078937E+01 0.1160915E+00 0.2054685E+00 -0.2751490E+00 -0.6968048E-01
66 -3.015829 -0.950379 -2.070392 0.1301661E+00 0.4968575E+00 0.8634971E+00 0.4636724E+01 0.3314526E-01 0.1788009E+00 -0.2333874E+00 -0.5458650E-01
68 -2.913594 0.003833 0.052026 0.6361538E-02 0.2525339E-01 0.9553134E-03 0.5959781E+00 0.9718684E+00 0.4836002E-02 -0.3358655E-02 0.1477346E-02
69 -1.803598 -1.730071 -0.558650 0.5397618E-01 0.2147389E+00 0.1202361E+00 0.2473846E+01 0.1683057E-01 0.5792445E-01 -0.6216417E-01 -0.4239716E-02
72 -3.001057 0.869285 2.051571 0.1416861E+00 0.5530522E+00 0.1035262E+01 0.4797987E+01 0.6436826E-01 0.2027394E+00 -0.2672158E+00 -0.6447637E-01
74 -2.767279 0.475802 -1.829314 0.8092319E-01 0.3424044E+00 0.3298652E+00 0.3046928E+01 0.4357854E-02 0.1005375E+00 -0.1154738E+00 -0.1493636E-01
75 -2.769956 1.750235 -0.540485 0.1859100E+00 0.7636235E+00 0.1976312E+01 0.5464767E+01 0.1236812E-01 0.3011466E+00 -0.4113873E+00 -0.1102407E+00
76 -1.729329 0.550268 1.759982 0.4128551E-01 0.1712121E+00 0.6831416E-01 0.1984914E+01 0.1184288E-01 0.4269539E-01 -0.4258777E-01 0.1076235E-03
77 -1.717703 1.686860 0.510236 0.5089613E-01 0.2036243E+00 0.1048908E+00 0.2365511E+01 0.2080283E-01 0.5400718E-01 -0.5710830E-01 -0.3101119E-02
83 -1.846607 -2.755233 0.590017 0.1217739E+00 0.5020731E+00 0.7947490E+00 0.4106166E+01 0.2293393E-01 0.1695787E+00 -0.2136391E+00 -0.4406039E-01
84 -2.791720 -1.777001 0.575515 0.1542385E+00 0.6483072E+00 0.1346909E+01 0.4715058E+01 0.2053268E-01 0.2354181E+00 -0.3087594E+00 -0.7334130E-01
86 -1.784716 2.746010 -0.558933 0.1508925E+00 0.6221020E+00 0.1269640E+01 0.4737303E+01 0.1771448E-01 0.2264789E+00 -0.2974323E+00 -0.7095341E-01
87 -1.997575 2.935431 0.864370 0.1226487E+00 0.4860687E+00 0.7737503E+00 0.4292271E+01 0.2610375E-01 0.1679422E+00 -0.2143673E+00 -0.4642505E-01
88 -1.818328 -0.531460 2.828339 0.1271167E+00 0.5322520E+00 0.8730985E+00 0.4160703E+01 0.1879836E-01 0.1809813E+00 -0.2288995E+00 -0.4791826E-01
89 -1.812854 0.489618 -2.831838 0.1279680E+00 0.5301682E+00 0.8971879E+00 0.4223787E+01 0.1493725E-01 0.1816663E+00 -0.2307905E+00 -0.4912422E-01
91 -2.001294 0.875036 3.057077 0.1564999E+00 0.6074446E+00 0.1281418E+01 0.5155806E+01 0.7190110E-01 0.2317352E+00 -0.3116092E+00 -0.7987404E-01
98 -1.773098 -0.616843 -1.821737 0.5366969E-01 0.2156958E+00 0.1221005E+00 0.2439607E+01 0.1577106E-01 0.5787485E-01 -0.6182574E-01 -0.3950890E-02
100 -2.760852 -0.519003 1.850788 0.1118544E+00 0.4635847E+00 0.6538280E+00 0.3859868E+01 0.3948181E-02 0.1518215E+00 -0.1877467E+00 -0.3592528E-01
103 -0.026829 -0.009963 2.957102 0.5755451E-02 0.2306000E-01 0.7625525E-03 0.5523564E+00 0.2150808E+01 0.4374056E-02 -0.2983112E-02 0.1390944E-02
107 -0.240138 -1.232550 -3.511443 0.4253290E-02 0.1641006E-01 0.4887697E-03 0.4688617E+00 0.1752035E+00 0.3055595E-02 -0.2008676E-02 0.1046920E-02
109 -0.837605 2.973011 2.010784 0.1365883E+00 0.5296790E+00 0.9501542E+00 0.4712913E+01 0.4963471E-01 0.1922936E+00 -0.2521675E+00 -0.5987387E-01
110 -0.501377 1.734930 1.714047 0.4116585E-01 0.1705928E+00 0.6796029E-01 0.1982504E+01 0.4482411E-01 0.4252385E-01 -0.4239949E-01 0.1243612E-03
112 0.431878 0.399659 -0.529011 0.1812377E+00 0.4775282E+00 0.1239854E+01 0.8375840E+01 0.4099463E-02 0.2462422E+00 -0.3731023E+00 -0.1268601E+00
113 -0.504200 0.427246 0.425041 0.1797216E+00 0.4718372E+00 0.1209613E+01 0.8359006E+01 0.4928728E-02 0.2429766E+00 -0.3679939E+00 -0.1250173E+00
114 -0.592712 -2.766852 1.833729 0.1529032E+00 0.6410281E+00 0.1321601E+01 0.4699990E+01 0.2366680E-01 0.2323724E+00 -0.3044878E+00 -0.7211539E-01
115 0.018754 -2.200328 -1.028012 0.6333743E-02 0.2460192E-01 0.8824811E-03 0.6073114E+00 0.5686018E+01 0.4722864E-02 -0.3295246E-02 0.1427617E-02
116 -0.562783 1.774126 -2.776365 0.1382340E+00 0.5901850E+00 0.1060666E+01 0.4315022E+01 0.2965482E-01 0.2044751E+00 -0.2614039E+00 -0.5692881E-01
119 -0.830242 2.001928 3.005530 0.1015650E+00 0.3962571E+00 0.4987619E+00 0.3844824E+01 0.2629318E-01 0.1295236E+00 -0.1599830E+00 -0.3045936E-01
121 -0.583004 -1.796293 2.803959 0.1434774E+00 0.5981852E+00 0.1149382E+01 0.4529843E+01 0.9969778E-02 0.2126011E+00 -0.2756559E+00 -0.6305477E-01
123 -0.060115 3.148488 -3.195385 0.2302355E+00 0.8401032E+00 0.2830341E+01 0.7094160E+01 0.4154487E-03 0.3883433E+00 -0.5666608E+00 -0.1783175E+00
124 -0.011602 2.958617 0.047393 0.5834247E-02 0.2330836E-01 0.7874133E-03 0.5589970E+00 0.1864517E+01 0.4427614E-02 -0.3028138E-02 0.1399476E-02
129 0.007136 -3.387677 -1.225895 0.3050444E-01 0.9737003E-01 0.3960323E-01 0.2107623E+01 0.6948956E-02 0.2477914E-01 -0.2521578E-01 -0.4366360E-03
130 -0.087919 -3.185798 3.224266 0.2407294E+00 0.8882507E+00 0.3142229E+01 0.7227025E+01 0.2004977E-02 0.4155172E+00 -0.6089717E+00 -0.1934545E+00
131 0.490448 -1.764746 1.697660 0.4972718E-01 0.1997867E+00 0.9972077E-01 0.2319368E+01 0.1346285E-01 0.5260524E-01 -0.5526380E-01 -0.2658563E-02
132 0.847841 -2.992878 2.036942 0.1425061E+00 0.5637709E+00 0.1072946E+01 0.4752256E+01 0.5420487E-01 0.2055944E+00 -0.2702462E+00 -0.6465173E-01
133 0.557940 1.809881 2.761237 0.1475326E+00 0.6083275E+00 0.1187374E+01 0.4666120E+01 0.2174633E-01 0.2196600E+00 -0.2872380E+00 -0.6757809E-01
134 0.884016 1.990127 -2.990541 0.1497811E+00 0.5855631E+00 0.1167223E+01 0.4971276E+01 0.8437970E-01 0.2188854E+00 -0.2913799E+00 -0.7249457E-01
135 0.535927 1.663185 -1.760224 0.4646684E-01 0.1921721E+00 0.8986751E-01 0.2153582E+01 0.1719519E-01 0.4927278E-01 -0.5050254E-01 -0.1229756E-02
136 0.839955 2.965241 -1.976330 0.1202636E+00 0.4653945E+00 0.7173865E+00 0.4338596E+01 0.4127710E-01 0.1616973E+00 -0.2070461E+00 -0.4534873E-01
137 0.583347 2.808373 1.802584 0.1549530E+00 0.6429392E+00 0.1335413E+01 0.4791186E+01 0.2645855E-01 0.2355083E+00 -0.3102817E+00 -0.7477346E-01
138 0.817334 -1.965166 3.008913 0.1389882E+00 0.5464731E+00 0.1012377E+01 0.4702630E+01 0.4014813E-01 0.1981564E+00 -0.2596945E+00 -0.6153812E-01
140 0.404615 -0.546488 0.398237 0.1790110E+00 0.4707680E+00 0.1206787E+01 0.8322856E+01 0.6129413E-02 0.2417169E+00 -0.3657419E+00 -0.1240249E+00
141 1.363505 -2.128629 -2.140716 0.6794266E-02 0.2787593E-01 0.1282845E-02 0.6024969E+00 0.7336570E+00 0.5345786E-02 -0.3722590E-02 0.1623196E-02
142 2.919110 -2.033363 0.823856 0.8170071E-01 0.3234245E+00 0.3125068E+00 0.3277555E+01 0.1335075E-02 0.9807249E-01 -0.1152888E+00 -0.1721635E-01
147 1.723311 -0.596964 1.693508 0.3514264E-01 0.1444761E+00 0.4564313E-01 0.1798351E+01 0.4411837E-01 0.3490513E-01 -0.3369124E-01 0.1213897E-02
148 3.005795 0.800499 -1.994341 0.7273094E-01 0.2942529E+00 0.2463874E+00 0.2967730E+01 0.3091959E-02 0.8542811E-01 -0.9729300E-01 -0.1186489E-01
149 1.797225 0.530458 2.762972 0.1096547E+00 0.4514872E+00 0.6205675E+00 0.3834243E+01 0.1183384E-01 0.1473775E+00 -0.1818832E+00 -0.3450571E-01
150 1.727947 0.415973 -1.781964 0.4145000E-01 0.1668277E+00 0.6773148E-01 0.2050624E+01 0.2227813E-01 0.4205882E-01 -0.4241071E-01 -0.3518926E-03
152 2.020446 0.801578 -3.003725 0.1041516E+00 0.3914735E+00 0.5142968E+00 0.4058393E+01 0.2621101E-01 0.1314436E+00 -0.1650189E+00 -0.3357527E-01
155 1.747153 1.691385 -0.577311 0.4004712E-01 0.1581144E+00 0.5803725E-01 0.2042963E+01 0.2455965E-01 0.3981165E-01 -0.4009469E-01 -0.2830429E-03
157 1.940789 -3.047231 0.859525 0.1322525E+00 0.5085420E+00 0.8971619E+00 0.4651853E+01 0.2714403E-01 0.1833263E+00 -0.2395171E+00 -0.5619078E-01
158 1.762381 -2.988619 -0.587459 0.2238893E+00 0.8691693E+00 0.2796571E+01 0.6544819E+01 0.1997969E-01 0.3818847E+00 -0.5464771E+00 -0.1645924E+00
161 1.640404 -1.824016 0.452558 0.4953331E-01 0.1964005E+00 0.9832639E-01 0.2344046E+01 0.1741197E-01 0.5191557E-01 -0.5473102E-01 -0.2815451E-02
163 1.991631 3.001362 -0.854591 0.1489406E+00 0.5806660E+00 0.1172249E+01 0.4966401E+01 0.4151458E-01 0.2169368E+00 -0.2887072E+00 -0.7177034E-01
164 1.821968 2.798008 0.541965 0.1132350E+00 0.4771339E+00 0.6923519E+00 0.3827723E+01 0.1383228E-01 0.1556197E+00 -0.1919559E+00 -0.3633620E-01
166 2.722367 -1.877400 -0.588703 0.1368954E+00 0.5598584E+00 0.1020914E+01 0.4475584E+01 0.7257716E-02 0.1977136E+00 -0.2554627E+00 -0.5774903E-01
167 2.996842 -0.856443 2.006254 0.1716418E+00 0.6645727E+00 0.1563214E+01 0.5496791E+01 0.6717076E-01 0.2629712E+00 -0.3597992E+00 -0.9682800E-01
168 2.774089 -0.652963 -1.819851 0.1331715E+00 0.5421544E+00 0.9459996E+00 0.4414105E+01 0.8880147E-02 0.1900726E+00 -0.2446067E+00 -0.5453406E-01
169 2.779963 1.831496 0.562300 0.1376474E+00 0.5755756E+00 0.1054284E+01 0.4393300E+01 0.1221097E-01 0.2012908E+00 -0.2586877E+00 -0.5739689E-01
170 3.044880 2.017807 -0.853051 0.1882507E+00 0.7296829E+00 0.1935726E+01 0.5839468E+01 0.4793747E-01 0.2991538E+00 -0.4158869E+00 -0.1167331E+00
171 3.217004 3.224579 0.042825 0.2397749E+00 0.8732979E+00 0.3086185E+01 0.7302254E+01 0.3470169E-02 0.4112598E+00 -0.6041951E+00 -0.1929353E+00
172 3.276445 -0.112258 -3.183610 0.2227305E+00 0.8095262E+00 0.2627271E+01 0.6966509E+01 0.1582028E-01 0.3699032E+00 -0.5374248E+00 -0.1675216E+00
173 3.202244 0.047788 3.199113 0.2298686E+00 0.8199654E+00 0.2770998E+01 0.7249093E+01 0.4312920E-02 0.3843278E+00 -0.5636642E+00 -0.1793364E+00
174 -3.193569 3.147750 -0.081928 0.2359962E+00 0.8739426E+00 0.3015981E+01 0.7106221E+01 0.6636588E-02 0.4044250E+00 -0.5903643E+00 -0.1859393E+00
175 -3.199275 -0.036255 3.253865 0.2298428E+00 0.8306103E+00 0.2798354E+01 0.7154852E+01 0.1100061E-02 0.3860557E+00 -0.5644587E+00 -0.1784031E+00
176 -2.171949 -0.864734 -3.292234 0.2321032E+00 0.8969519E+00 0.3004282E+01 0.6734611E+01 0.1654771E-01 0.4011845E+00 -0.5781311E+00 -0.1769466E+00
177 -0.835354 -3.488506 -1.300638 0.3182395E+00 -0.1652963E+01 0.5682147E+01 -0.6184060E+01 0.2455663E-02 0.1504237E+00 -0.7140881E+00 -0.5636644E+00
178 -0.560942 -0.527609 -0.543682 0.1870616E+00 0.5004679E+00 0.1331783E+01 0.8424510E+01 0.2550141E-01 0.2590862E+00 -0.3930554E+00 -0.1339692E+00
179 -0.538012 2.742656 -1.796963 0.1167988E+00 0.4825710E+00 0.7129971E+00 0.3985194E+01 0.2099203E-02 0.1605593E+00 -0.2004758E+00 -0.3991654E-01
180 0.105379 3.203598 3.191781 0.2279773E+00 0.8220936E+00 0.2743325E+01 0.7131449E+01 0.3148116E-02 0.3812956E+00 -0.5570677E+00 -0.1757722E+00
181 1.979284 -0.844979 2.994482 0.1292215E+00 0.5019037E+00 0.8448342E+00 0.4534723E+01 0.4103805E-01 0.1784837E+00 -0.2314915E+00 -0.5300778E-01
182 1.909611 -0.621643 -2.977276 0.2262049E+00 0.8551541E+00 0.2799846E+01 0.6767147E+01 0.1672338E-01 0.3836487E+00 -0.5535089E+00 -0.1698602E+00
183 2.773032 0.568480 1.826442 0.1300053E+00 0.5472526E+00 0.9222434E+00 0.4201073E+01 0.1823046E-01 0.1870024E+00 -0.2371917E+00 -0.5018928E-01
184 3.146904 -3.270176 -0.075095 0.2347930E+00 0.8684082E+00 0.2983496E+01 0.7090842E+01 0.1444847E-01 0.4013074E+00 -0.5855128E+00 -0.1842054E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.121991 -1.093648 1.168665 0.5324014E-02 0.2081230E-01 0.1575867E-03 0.5374750E+00 -0.2219503E+00 0.3934804E-02 -0.2666533E-02 0.1268271E-02
71 -2.301184 -0.014979 0.033559 0.5355521E-02 0.2198294E-01 0.2284195E-03 0.5138821E+00 -0.4110578E+00 0.4134517E-02 -0.2773299E-02 0.1361219E-02
79 -1.913544 1.886788 1.959141 0.1217733E-01 0.5613144E-01 0.1359327E-02 0.7912741E+00 -0.7925428E+00 0.1120588E-01 -0.8378900E-02 0.2826980E-02
80 1.083144 1.080589 1.062269 0.4470343E-02 0.1745112E-01 0.1141489E-03 0.4790248E+00 -0.2652108E+00 0.3256833E-02 -0.2150886E-02 0.1105947E-02
90 -1.116869 1.106363 -1.155542 0.5535293E-02 0.2134863E-01 0.1643059E-03 0.5590846E+00 -0.2560217E+00 0.4055425E-02 -0.2773693E-02 0.1281732E-02
97 -0.266403 -0.607631 -2.791905 0.2947106E-02 0.1175230E-01 0.8622178E-04 0.3552085E+00 -0.4184103E+00 0.2132654E-02 -0.1327234E-02 0.8054198E-03
108 -0.098391 -2.410915 -0.181074 0.4016432E-02 0.1628075E-01 0.1097178E-03 0.4295426E+00 -0.3237127E+00 0.3004845E-02 -0.1939502E-02 0.1065343E-02
118 0.077605 2.261393 -0.023891 0.4571577E-02 0.1865316E-01 0.1491188E-03 0.4651977E+00 -0.3663175E+00 0.3470418E-02 -0.2277547E-02 0.1192871E-02
127 0.013894 -0.057270 2.261172 0.4543677E-02 0.1853691E-01 0.1467014E-03 0.4633632E+00 -0.3236521E+00 0.3447374E-02 -0.2260520E-02 0.1186854E-02
139 0.775458 -1.448136 -1.534146 0.2993655E-02 0.1171423E-01 0.6142563E-04 0.3657932E+00 -0.8358713E+00 0.2130913E-02 -0.1333268E-02 0.7976449E-03
154 1.966185 1.911819 -1.929153 0.1169487E-01 0.5360500E-01 0.1363305E-02 0.7745814E+00 -0.8424189E+00 0.1066423E-01 -0.7927203E-02 0.2737024E-02
156 2.331395 -0.020720 0.050601 0.4157434E-02 0.1711746E-01 0.1404635E-03 0.4327290E+00 -0.2644593E+00 0.3161544E-02 -0.2043724E-02 0.1117821E-02
160 1.925066 -1.927629 1.945516 0.1195195E-01 0.5575403E-01 0.1424294E-02 0.7722094E+00 -0.8678843E+00 0.1108625E-01 -0.8233984E-02 0.2852261E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.371950 2.373670 30
2 121 1 24 1.931497 1.931943 27
3 114 1 26 1.905632 1.906175 28
4 138 1 33 1.954484 1.955107 29
5 132 1 39 1.944228 1.944869 27
6 130 1 41 1.742139 1.742146 22
7 140 2 13 1.715724 1.715739 22
8 178 2 14 1.695823 1.695880 21
9 112 2 15 1.710632 1.710651 22
10 113 2 16 1.713956 1.713967 23
11 135 3 15 2.381361 2.383113 30
12 116 3 23 1.917909 1.918458 27
13 179 3 25 1.990633 1.991282 23
14 134 3 34 1.901042 1.901771 27
15 136 3 40 1.989688 1.990521 29
16 123 3 43 1.732136 1.732158 23
17 110 4 16 2.426882 2.428644 30
18 133 4 22 1.897856 1.898453 29
19 137 4 27 1.876563 1.877018 28
20 119 4 35 2.058577 2.059272 29
21 109 4 38 1.940221 1.940983 28
22 180 4 44 1.736372 1.736385 21
23 161 5 13 2.373537 2.375222 29
24 166 5 18 1.950052 1.950515 27
25 158 5 28 1.768011 1.768073 24
26 142 5 29 2.169467 2.170040 29
27 157 5 39 1.975439 1.976025 26
28 184 5 45 1.751760 1.751779 23
29 155 6 15 2.461384 2.463165 31
30 169 6 20 1.945994 1.946421 23
31 164 6 27 2.024026 2.024405 27
32 170 6 31 1.836870 1.837197 23
33 163 6 40 1.927169 1.927753 26
34 171 6 46 1.743880 1.743891 21
35 77 7 16 2.363828 2.365294 30
36 75 7 19 1.833048 1.833329 23
37 86 7 25 1.912359 1.912793 27
38 61 7 32 2.001233 2.001818 26
39 87 7 38 2.006245 2.006827 30
40 174 7 47 1.749797 1.749808 22
41 69 8 14 2.337938 2.340044 30
42 84 8 17 1.902054 1.902603 29
43 83 8 26 1.996620 1.997025 27
44 63 8 30 1.926900 1.927568 28
45 65 8 37 1.945918 1.947231 27
46 58 8 48 1.741539 1.741555 23
47 98 9 14 2.333423 2.335685 30
48 74 9 19 2.160621 2.161017 28
49 89 9 23 1.973595 1.974011 27
50 66 9 30 1.981007 1.981635 26
51 176 9 36 1.755420 1.755438 21
52 56 9 49 1.755130 1.755152 24
53 76 10 16 2.428560 2.430181 30
54 100 10 17 2.008122 2.008804 28
55 88 10 24 1.954388 1.955043 29
56 72 10 32 1.923288 1.924038 28
57 91 10 35 1.883821 1.884430 29
58 175 10 50 1.732987 1.733006 21
59 147 11 13 2.498842 2.500273 32
60 183 11 20 1.943960 1.944499 23
61 149 11 22 2.016579 2.017269 28
62 167 11 29 1.847216 1.847749 24
63 181 11 33 1.959941 1.960681 23
64 173 11 51 1.733372 1.733391 21
65 150 12 15 2.428071 2.429797 29
66 168 12 18 1.936735 1.937258 27
67 182 12 21 1.739769 1.739858 22
68 148 12 31 2.195584 2.196437 29
69 152 12 34 2.051121 2.051805 27
70 172 12 42 1.745627 1.745667 23
71 115 14 28 3.197205 3.203585 35
72 68 17 19 3.175624 3.180962 35
73 141 21 28 3.068592 3.082407 33
74 107 21 36 3.272994 3.275881 35
75 103 22 24 3.223954 3.227724 35
76 124 25 27 3.217669 3.222180 35
77 129 28 52 1.840993 1.844281 27
78 177 37 52 0.997663 0.997780 20

Timing

Factor
Cpu 227918.95
System 407.35
Elapsed 229465.48


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