GENERAL INFO

Title: /PMoW P01Mo03W08O39-3H-iso-2540233
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115073
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O39PW8
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: -4
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 0.33
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -383.3063 eV
Kinetic Energy 403.1291 eV
Coulomb (Steric+OrbInt) Energy -74.4217 eV
XC Energy -381.2477 eV
Solvation -18.7143 eV
Total Bonding Energy -454.5609 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070378
Orthogonalized Fragments: 0.00044368457914
SCF: 0.00030253305809

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
-0.50229596 -1.21317148 -1.93444437 2.33798231

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.55181054 5.81087375 2.22200099 8.77555890 7.78635483 3.77625164

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.545797 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.220 41.423 220.974 311.616
Internal Energy (kcal.mol-1): 0.889 0.889 140.901 142.679
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.872 221.834
G (kJ.mol-1 // kcal.mol-1) -43647.7 // -10432.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.079165 -2.549256 2.516482
W -0.076874 2.526527 2.550177
W 2.452296 -2.602410 -0.012327
W 2.548575 2.529170 -0.063519
W -2.560238 2.511296 0.130158
W -2.539426 -0.096975 -2.558006
W -2.541855 0.103617 2.600602
W 2.598488 0.082214 -2.551961
P -0.059802 -0.024786 -0.021660
Mo 0.111105 2.522702 -2.525776
Mo -2.639056 -2.500260 -0.092480
Mo 2.579056 -0.163697 2.555235
O 0.838495 -0.952895 0.861697
O -1.019105 -0.844912 -0.900400
O 0.885023 0.869856 -0.890433
O -0.895392 0.905679 0.937542
O -3.056628 -1.158935 1.240343
O 3.065793 -1.147089 -1.133526
O -3.027727 1.132297 -1.132548
O 3.019527 1.206625 1.208243
O 1.349077 -1.245858 -3.107152
O 1.157122 1.194334 3.016617
O -1.162895 1.094284 -3.048247
O -1.180112 -1.148039 3.059149
O -1.191331 2.966703 -1.191552
O -1.195897 -2.996786 1.189768
O 1.133932 3.050359 1.139020
O 1.186374 -3.082437 -1.194858
O 3.360965 -1.480791 1.518382
O -3.480019 -1.496937 -1.451758
O 3.389141 1.511239 -1.459453
O -3.410370 1.488922 1.527078
O 1.446111 -1.464889 3.410678
O 1.516621 1.445876 -3.381711
O -1.519131 1.535503 3.407816
O -1.817282 -1.626187 -3.465314
O -1.536124 -3.457854 -1.418106
O -1.507438 3.380363 1.477398
O 1.506383 -3.377496 1.529916
O 1.497466 3.366814 -1.509048
O -0.209058 -3.746486 3.732554
O 3.864937 -0.113496 -3.715336
O -0.186463 3.694932 -3.746642
O 0.205097 3.756193 3.735443
O 3.713882 -3.777973 -0.223957
O 3.731367 3.758974 0.218256
O -3.761457 3.715553 -0.183984
O -3.841183 -3.687069 0.233771
O -3.775229 0.311688 -3.700192
O -3.738536 -0.171994 3.817725
O 3.754117 0.147007 3.772893
H -1.563270 -2.375102 -2.850353
H -0.552541 -3.337353 -1.261485
H 1.130527 -1.971763 -2.442859

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 79
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.079165 -2.549256 2.516482 0.4361414E+07
2 -0.076874 2.526527 2.550177 0.4361414E+07
3 2.452296 -2.602410 -0.012327 0.4361415E+07
4 2.548575 2.529170 -0.063519 0.4361414E+07
5 -2.560238 2.511296 0.130158 0.4361414E+07
6 -2.539426 -0.096975 -2.558006 0.4361414E+07
7 -2.541855 0.103617 2.600602 0.4361414E+07
8 2.598488 0.082214 -2.551961 0.4361415E+07
9 -0.059802 -0.024786 -0.021660 0.2439527E+04
10 0.111105 2.522702 -2.525776 0.1240649E+06
11 -2.639056 -2.500260 -0.092480 0.1240650E+06
12 2.579056 -0.163697 2.555235 0.1240649E+06
13 0.838495 -0.952895 0.861697 0.3187784E+03
14 -1.019105 -0.844912 -0.900400 0.3187880E+03
15 0.885023 0.869856 -0.890433 0.3187813E+03
16 -0.895392 0.905679 0.937542 0.3187663E+03
17 -3.056628 -1.158935 1.240343 0.3189445E+03
18 3.065793 -1.147089 -1.133526 0.3188546E+03
19 -3.027727 1.132297 -1.132548 0.3188833E+03
20 3.019527 1.206625 1.208243 0.3189306E+03
21 1.349077 -1.245858 -3.107152 0.3187417E+03
22 1.157122 1.194334 3.016617 0.3189521E+03
23 -1.162895 1.094284 -3.048247 0.3189426E+03
24 -1.180112 -1.148039 3.059149 0.3188819E+03
25 -1.191331 2.966703 -1.191552 0.3189491E+03
26 -1.195897 -2.996786 1.189768 0.3189388E+03
27 1.133932 3.050359 1.139020 0.3188768E+03
28 1.186374 -3.082437 -1.194858 0.3191478E+03
29 3.360965 -1.480791 1.518382 0.3191188E+03
30 -3.480019 -1.496937 -1.451758 0.3190638E+03
31 3.389141 1.511239 -1.459453 0.3189702E+03
32 -3.410370 1.488922 1.527078 0.3189609E+03
33 1.446111 -1.464889 3.410678 0.3190248E+03
34 1.516621 1.445876 -3.381711 0.3190236E+03
35 -1.519131 1.535503 3.407816 0.3189593E+03
36 -1.817282 -1.626187 -3.465314 0.3187548E+03
37 -1.536124 -3.457854 -1.418106 0.3187865E+03
38 -1.507438 3.380363 1.477398 0.3189705E+03
39 1.506383 -3.377496 1.529916 0.3189514E+03
40 1.497466 3.366814 -1.509048 0.3190440E+03
41 -0.209058 -3.746486 3.732554 0.3193653E+03
42 3.864937 -0.113496 -3.715336 0.3193559E+03
43 -0.186463 3.694932 -3.746642 0.3195210E+03
44 0.205097 3.756193 3.735443 0.3193600E+03
45 3.713882 -3.777973 -0.223957 0.3193297E+03
46 3.731367 3.758974 0.218256 0.3193693E+03
47 -3.761457 3.715553 -0.183984 0.3193681E+03
48 -3.841183 -3.687069 0.233771 0.3195071E+03
49 -3.775229 0.311688 -3.700192 0.3193600E+03
50 -3.738536 -0.171994 3.817725 0.3193703E+03
51 3.754117 0.147007 3.772893 0.3195028E+03
52 -1.563270 -2.375102 -2.850353 0.4356794E+00
53 -0.552541 -3.337353 -1.261485 0.4341210E+00
54 1.130527 -1.971763 -2.442859 0.4276193E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.718447 0.600145 -0.453006 0.9749709E-02 0.4134742E-01 0.1350859E-02 0.7415677E+00 -0.1434914E+01 0.8168817E-02 -0.6000778E-02 0.2168039E-02
56 -2.125338 1.133752 1.265171 0.2515080E-01 0.9846375E-01 0.1354000E-01 0.1510973E+01 -0.4858487E+01 0.2260963E-01 -0.2060331E-01 0.2006311E-02
58 -2.209369 -2.157198 -2.006036 0.1258554E-01 0.5714795E-01 0.2295177E-02 0.8211052E+00 -0.1315262E+01 0.1147985E-01 -0.8672703E-02 0.2807143E-02
61 -2.928767 -0.101841 -0.034671 0.5071573E-02 0.2094986E-01 0.5181877E-03 0.4924210E+00 -0.4970888E+01 0.3921482E-02 -0.2605501E-02 0.1315982E-02
64 -2.216076 -1.229227 -1.091200 0.2591506E-01 0.1058571E+00 0.1570993E-01 0.1477340E+01 -0.5470819E+01 0.2415897E-01 -0.2185366E-01 0.2305304E-02
65 -1.784287 -1.745849 1.793741 0.1225021E-01 0.6159996E-01 0.2535390E-02 0.7282358E+00 -0.1256857E+01 0.1213580E-01 -0.8871605E-02 0.3264193E-02
66 -0.297517 -1.219099 -2.524957 0.3775396E-02 0.1505343E-01 0.1604104E-03 0.4190332E+00 -0.1294523E+01 0.2771735E-02 -0.1780110E-02 0.9916242E-03
70 -0.558363 -0.550846 1.700565 0.8568649E-02 0.3570751E-01 0.9853486E-03 0.6924272E+00 -0.1410548E+01 0.6981454E-02 -0.5036030E-02 0.1945424E-02
72 -1.521098 -1.881170 -1.842993 0.1058307E-01 0.4799211E-01 0.1472878E-02 0.7324807E+00 -0.1195974E+01 0.9463406E-02 -0.6928784E-02 0.2534622E-02
74 -1.743060 -0.510579 0.597443 0.8623345E-02 0.3551890E-01 0.1012955E-02 0.7035256E+00 -0.1452523E+01 0.6961002E-02 -0.5042280E-02 0.1918723E-02
75 -0.261817 -0.521935 -2.984186 0.3229650E-02 0.1269200E-01 0.1320977E-03 0.3831266E+00 -0.1391265E+01 0.2317943E-02 -0.1462886E-02 0.8550563E-03
76 -0.652082 -1.673618 0.498838 0.8867414E-02 0.3695598E-01 0.1106140E-02 0.7083644E+00 -0.1462591E+01 0.7250093E-02 -0.5261190E-02 0.1988903E-02
79 0.571360 0.472542 1.694744 0.8042669E-02 0.3331962E-01 0.8814805E-03 0.6676979E+00 -0.1439618E+01 0.6480248E-02 -0.4630589E-02 0.1849659E-02
81 -0.539382 0.563244 -1.691267 0.8916909E-02 0.3781173E-01 0.1140862E-02 0.6987855E+00 -0.1445293E+01 0.7402883E-02 -0.5352835E-02 0.2050049E-02
83 1.679589 0.495044 0.591458 0.7559398E-02 0.3084462E-01 0.7512962E-03 0.6504976E+00 -0.1433315E+01 0.5976785E-02 -0.4242415E-02 0.1734371E-02
85 0.094394 -0.082720 2.948365 0.4956675E-02 0.2040222E-01 0.4802340E-03 0.4866907E+00 -0.3144440E+01 0.3814103E-02 -0.2527650E-02 0.1286453E-02
86 -0.566413 1.653541 -0.539626 0.8768817E-02 0.3624886E-01 0.1055817E-02 0.7088491E+00 -0.1452498E+01 0.7112101E-02 -0.5161986E-02 0.1950115E-02
88 0.076672 2.904921 -0.126003 0.5083010E-02 0.2096282E-01 0.5284887E-03 0.4939676E+00 -0.4821693E+01 0.3925259E-02 -0.2609814E-02 0.1315445E-02
89 -0.137211 -2.155605 -1.073589 0.6877888E-02 0.2738383E-01 0.8311854E-03 0.6259566E+00 -0.2232557E+01 0.5278183E-02 -0.3710409E-02 0.1567774E-02
90 0.319891 -1.528796 -1.632084 0.5281006E-02 0.2107670E-01 0.4467311E-03 0.5236064E+00 -0.1883425E+01 0.3972613E-02 -0.2676050E-02 0.1296563E-02
92 1.681505 -0.559257 -0.538170 0.8341196E-02 0.3468681E-01 0.9257459E-03 0.6815472E+00 -0.1405884E+01 0.6766165E-02 -0.4860626E-02 0.1905539E-02
93 2.077747 -1.248262 1.126506 0.2285664E-01 0.9148704E-01 0.1214605E-01 0.1386567E+01 -0.9266823E+01 0.2053338E-01 -0.1819500E-01 0.2338382E-02
94 1.314065 -1.032005 2.085240 0.2288791E-01 0.8859314E-01 0.9978447E-02 0.1435126E+01 -0.2987432E+01 0.2006312E-01 -0.1797796E-01 0.2085164E-02
97 0.442829 -0.777174 -1.780338 0.5498636E-02 0.2253782E-01 0.5128370E-03 0.5237526E+00 -0.1911093E+01 0.4248146E-02 -0.2861838E-02 0.1386308E-02
100 0.065116 -2.954046 0.078558 0.4865512E-02 0.1958009E-01 0.4217641E-03 0.4916766E+00 -0.2431685E+01 0.3664476E-02 -0.2433930E-02 0.1230546E-02
101 1.880984 -1.795122 -1.746157 0.1439952E-01 0.6809185E-01 0.3502015E-02 0.8625107E+00 -0.1386940E+01 0.1379572E-01 -0.1056848E-01 0.3227240E-02
103 2.109212 1.097786 -1.233972 0.2412177E-01 0.9589756E-01 0.1292656E-01 0.1447063E+01 -0.5548171E+01 0.2176500E-01 -0.1955562E-01 0.2209387E-02
106 1.991867 -1.997910 2.022304 0.1232360E-01 0.5781830E-01 0.2052039E-02 0.7836295E+00 -0.1192273E+01 0.1152422E-01 -0.8593869E-02 0.2930353E-02
107 -2.005010 1.995769 2.007326 0.1266357E-01 0.5956014E-01 0.2077605E-02 0.7960089E+00 -0.1147661E+01 0.1190212E-01 -0.8914212E-02 0.2987912E-02
117 0.341585 -1.774220 -0.740898 0.6743687E-02 0.2739662E-01 0.7724010E-03 0.6054504E+00 -0.1960062E+01 0.5257240E-02 -0.3665326E-02 0.1591914E-02
119 1.250815 -2.144267 1.055576 0.2620784E-01 0.1045427E+00 0.1514313E-01 0.1524187E+01 -0.4628232E+01 0.2406305E-01 -0.2199044E-01 0.2072613E-02
122 1.208592 2.093436 -1.145376 0.2433378E-01 0.9705986E-01 0.1347968E-01 0.1450740E+01 -0.6801188E+01 0.2204367E-01 -0.1982237E-01 0.2221297E-02
124 2.956000 -0.076198 0.139249 0.4833403E-02 0.1985880E-01 0.4651876E-03 0.4794558E+00 -0.3602997E+01 0.3706525E-02 -0.2448351E-02 0.1258174E-02
128 -1.758522 1.699288 -1.778297 0.1198557E-01 0.5961622E-01 0.2378447E-02 0.7255710E+00 -0.1257517E+01 0.1173836E-01 -0.8572668E-02 0.3165693E-02
131 -1.148609 2.116880 1.233601 0.2652003E-01 0.1071076E+00 0.1631680E-01 0.1517340E+01 -0.6050771E+01 0.2462288E-01 -0.2246885E-01 0.2154023E-02
132 -1.228836 1.157921 2.146978 0.2575723E-01 0.1029665E+00 0.1497315E-01 0.1503427E+01 -0.5621966E+01 0.2361120E-01 -0.2148077E-01 0.2130432E-02
140 2.005856 1.984179 -2.003046 0.1234244E-01 0.5838079E-01 0.2050546E-02 0.7780577E+00 -0.1165838E+01 0.1162278E-01 -0.8650368E-02 0.2972415E-02
141 1.746175 1.787107 1.761426 0.1229118E-01 0.6141900E-01 0.2537943E-02 0.7344568E+00 -0.1268265E+01 0.1211607E-01 -0.8877383E-02 0.3238683E-02
148 0.522761 1.691785 0.522669 0.8454111E-02 0.3537245E-01 0.9580418E-03 0.6834832E+00 -0.1401742E+01 0.6902762E-02 -0.4962411E-02 0.1940351E-02
158 1.160975 1.174669 -2.109807 0.2438917E-01 0.9874579E-01 0.1414237E-01 0.1431385E+01 -0.8852893E+01 0.2234693E-01 -0.2000742E-01 0.2339515E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.063470 -1.957648 -0.814561 0.1538493E+00 0.6139791E+00 0.1268619E+01 0.4957760E+01 0.8190428E-01 0.2291616E+00 -0.3048284E+00 -0.7566679E-01
59 -2.033197 -2.987870 -0.776464 0.1290426E+00 0.4662090E+00 0.8017294E+00 0.4870661E+01 0.1067803E+00 0.1723159E+00 -0.2280796E+00 -0.5576368E-01
60 -3.019610 -0.835255 -1.960183 0.1192403E+00 0.4614166E+00 0.7204620E+00 0.4314114E+01 0.3516367E-02 0.1598446E+00 -0.2043350E+00 -0.4449044E-01
62 -2.839712 -1.789155 0.612509 0.1324907E+00 0.5566591E+00 0.9625506E+00 0.4262515E+01 0.1497837E-01 0.1916418E+00 -0.2441189E+00 -0.5247706E-01
63 1.678971 -0.553582 1.679766 0.3107982E-01 0.1263160E+00 0.3379976E-01 0.1676045E+01 0.3083088E-01 0.2987397E-01 -0.2816894E-01 0.1705029E-02
67 -1.619256 -2.205828 -2.986484 0.3127366E+00 -0.1578648E+01 0.5428380E+01 -0.6289641E+01 0.1589812E-02 0.1506057E+00 -0.6958732E+00 -0.5452676E+00
69 -1.796125 -1.637902 -0.482942 0.3886177E-01 0.1590887E+00 0.5868178E-01 0.1931278E+01 0.1949457E-01 0.3931664E-01 -0.3886110E-01 0.4555360E-03
71 -2.150941 -0.923111 -3.012117 0.1542923E+00 0.5866934E+00 0.1256198E+01 0.5213257E+01 0.1223247E+00 0.2252232E+00 -0.3037731E+00 -0.7854985E-01
78 -0.453560 -0.353725 -0.377965 0.2107453E+00 0.8097523E+00 0.2693296E+01 0.6351226E+01 0.2725495E-01 0.3492470E+00 -0.4960560E+00 -0.1468090E+00
84 -0.395265 0.351700 0.366534 0.1942875E+00 0.6445386E+00 0.1984698E+01 0.6967961E+01 0.4806376E-02 0.2945531E+00 -0.4279715E+00 -0.1334184E+00
95 0.253688 -1.086376 -1.889428 0.5721142E-02 0.2297186E-01 0.7815360E-03 0.5489781E+00 0.4428780E+00 0.4354103E-02 -0.2965242E-02 0.1388861E-02
99 1.941636 -2.994110 0.808152 0.1336620E+00 0.5260349E+00 0.9401793E+00 0.4577326E+01 0.1967838E-01 0.1879989E+00 -0.2444890E+00 -0.5649014E-01
102 3.134684 -3.238978 -0.126757 0.2441633E+00 0.8876754E+00 0.3199718E+01 0.7404452E+01 0.1034929E-01 0.4218105E+00 -0.6217021E+00 -0.1998916E+00
104 -1.986043 0.864981 3.011701 0.1448896E+00 0.5786109E+00 0.1127904E+01 0.4760164E+01 0.3466502E-01 0.2111969E+00 -0.2777411E+00 -0.6654421E-01
105 -2.799112 -0.568037 1.870705 0.1451602E+00 0.6090145E+00 0.1191418E+01 0.4536612E+01 0.1057128E-01 0.2166217E+00 -0.2809897E+00 -0.6436805E-01
108 -3.208148 0.123429 -3.175714 0.2475688E+00 0.9126650E+00 0.3331388E+01 0.7369899E+01 0.4014441E-02 0.4323712E+00 -0.6365762E+00 -0.2042050E+00
109 -3.189756 -0.045142 3.259603 0.2496134E+00 0.9013391E+00 0.3338225E+01 0.7565511E+01 0.1059569E-02 0.4343519E+00 -0.6433691E+00 -0.2090172E+00
110 -1.742882 -0.457453 -1.688355 0.4917776E-01 0.1979768E+00 0.9907585E-01 0.2297630E+01 0.1185254E-01 0.5194937E-01 -0.5440452E-01 -0.2455157E-02
111 -1.811911 -0.565154 2.827860 0.1525798E+00 0.6413818E+00 0.1326520E+01 0.4680854E+01 0.1611783E-01 0.2319892E+00 -0.3036330E+00 -0.7164379E-01
113 -0.834916 2.960768 1.969228 0.1295760E+00 0.5139970E+00 0.8778770E+00 0.4448296E+01 0.1744698E-01 0.1809333E+00 -0.2333673E+00 -0.5243403E-01
114 0.031377 -3.243012 -1.242577 0.3769308E-01 0.1122481E+00 0.6143233E-01 0.2601378E+01 0.2304141E-02 0.3087468E-01 -0.3368732E-01 -0.2812647E-02
115 0.838862 -2.972229 1.979044 0.1498642E+00 0.5967933E+00 0.1210963E+01 0.4882241E+01 0.4570112E-01 0.2208693E+00 -0.2925402E+00 -0.7167094E-01
116 1.170152 -2.325606 -2.020906 0.4841713E-01 0.1282261E+00 0.9769543E-01 0.3456488E+01 0.1577650E-01 0.3983818E-01 -0.4761984E-01 -0.7781659E-02
120 -2.995332 1.955249 0.873239 0.1476230E+00 0.5855120E+00 0.1169818E+01 0.4852891E+01 0.3413022E-01 0.2159781E+00 -0.2855782E+00 -0.6960008E-01
121 1.933163 -0.634652 -2.819493 0.1587888E+00 0.6082314E+00 0.1344970E+01 0.5275264E+01 0.1137497E+00 0.2350628E+00 -0.3180677E+00 -0.8300493E-01
123 1.966841 -0.849109 2.987941 0.1399472E+00 0.5504004E+00 0.1020113E+01 0.4722893E+01 0.4307114E-01 0.2000452E+00 -0.2624902E+00 -0.6244505E-01
125 3.001126 0.839015 -1.959717 0.1340879E+00 0.5470349E+00 0.9727545E+00 0.4425007E+01 0.1819303E-01 0.1920322E+00 -0.2473057E+00 -0.5527347E-01
126 2.978485 1.975754 -0.807473 0.1502813E+00 0.6004980E+00 0.1224928E+01 0.4874649E+01 0.3157276E-01 0.2220504E+00 -0.2939762E+00 -0.7192588E-01
127 -1.800366 0.540704 -2.802951 0.1608902E+00 0.6714573E+00 0.1480294E+01 0.4884395E+01 0.2085650E-01 0.2485621E+00 -0.3292599E+00 -0.8069782E-01
129 -1.694080 1.673588 0.523612 0.4185960E-01 0.1637021E+00 0.6386126E-01 0.2124307E+01 0.1932594E-01 0.4177342E-01 -0.4262131E-01 -0.8478895E-03
133 -1.827638 2.737359 -0.570293 0.1340645E+00 0.5619697E+00 0.1000801E+01 0.4306155E+01 0.1254994E-01 0.1944920E+00 -0.2484915E+00 -0.5399956E-01
134 0.567024 2.789960 1.794297 0.1428197E+00 0.5983186E+00 0.1149561E+01 0.4494288E+01 0.8625049E-02 0.2117621E+00 -0.2739446E+00 -0.6218245E-01
135 -0.076276 -3.197186 3.174511 0.2483877E+00 0.9055140E+00 0.3327717E+01 0.7469095E+01 0.3235188E-02 0.4327261E+00 -0.6390737E+00 -0.2063476E+00
136 -0.229843 -1.415101 -3.237097 0.5237157E-02 0.2038026E-01 0.7459945E-03 0.5340264E+00 0.8247310E-01 0.3850193E-02 -0.2605321E-02 0.1244872E-02
137 0.102068 -1.948456 -1.017965 0.7053578E-02 0.2757768E-01 0.1159210E-02 0.6482431E+00 0.1020594E+01 0.5341157E-02 -0.3787893E-02 0.1553263E-02
138 0.446802 -1.714406 1.654216 0.4421054E-01 0.1754469E+00 0.7464406E-01 0.2171087E+01 0.1154140E-01 0.4511242E-01 -0.4636312E-01 -0.1250693E-02
139 0.805622 -1.961669 2.972806 0.1361956E+00 0.5420335E+00 0.9830649E+00 0.4583448E+01 0.2694047E-01 0.1938548E+00 -0.2522013E+00 -0.5834647E-01
142 1.791085 2.790074 0.577667 0.1439384E+00 0.6064083E+00 0.1172135E+01 0.4492372E+01 0.8940580E-02 0.2145769E+00 -0.2775517E+00 -0.6297480E-01
143 1.978634 2.955790 -0.828892 0.1317906E+00 0.5249609E+00 0.9178697E+00 0.4480161E+01 0.1942586E-01 0.1854897E+00 -0.2397392E+00 -0.5424949E-01
144 2.764128 -1.823661 -0.608655 0.1411979E+00 0.5856453E+00 0.1110441E+01 0.4504972E+01 0.1155448E-01 0.2075374E+00 -0.2686634E+00 -0.6112605E-01
145 2.914008 -2.000516 0.793402 0.9536084E-01 0.3820081E+00 0.4491737E+00 0.3590520E+01 0.1191484E-01 0.1208184E+00 -0.1461347E+00 -0.2531632E-01
146 -2.793058 1.771009 -0.541180 0.1440792E+00 0.6085913E+00 0.1173788E+01 0.4483561E+01 0.1438292E-01 0.2151259E+00 -0.2781040E+00 -0.6297807E-01
147 -1.987299 2.956615 0.847763 0.1518378E+00 0.6048981E+00 0.1245131E+01 0.4923008E+01 0.4240150E-01 0.2248963E+00 -0.2985680E+00 -0.7367176E-01
149 -0.603218 -2.769725 1.804305 0.1575761E+00 0.6605330E+00 0.1414406E+01 0.4795890E+01 0.2168612E-01 0.2420823E+00 -0.3190314E+00 -0.7694908E-01
150 0.301752 -0.401284 0.336109 0.1992405E+00 0.6865776E+00 0.2178020E+01 0.6821599E+01 0.5033628E-02 0.3095778E+00 -0.4475112E+00 -0.1379334E+00
152 0.844949 2.948392 -1.976257 0.1435728E+00 0.5698999E+00 0.1085354E+01 0.4759942E+01 0.5873813E-01 0.2080121E+00 -0.2735492E+00 -0.6553711E-01
153 1.707942 0.469115 -1.688660 0.3582739E-01 0.1380794E+00 0.4332472E-01 0.1943164E+01 0.2058748E-01 0.3419285E-01 -0.3386586E-01 0.3269929E-03
154 3.189020 3.195055 0.088635 0.2493610E+00 0.8990358E+00 0.3328341E+01 0.7572113E+01 0.1076759E-02 0.4334894E+00 -0.6422197E+00 -0.2087304E+00
155 -3.210481 3.163204 -0.039386 0.2491277E+00 0.9034258E+00 0.3334514E+01 0.7523571E+01 0.2732819E-02 0.4337788E+00 -0.6417012E+00 -0.2079224E+00
156 -1.874417 -2.743648 0.580951 0.1155005E+00 0.4829959E+00 0.7116331E+00 0.3908195E+01 0.1268152E-01 0.1591511E+00 -0.1975532E+00 -0.3840210E-01
157 -0.771690 -3.362154 -1.293962 0.3133455E+00 -0.1613886E+01 0.5493071E+01 -0.6172287E+01 0.4093095E-02 0.1460760E+00 -0.6956234E+00 -0.5495474E+00
159 0.486060 1.663689 -1.676620 0.3949074E-01 0.1615678E+00 0.6086416E-01 0.1953217E+01 0.7049945E-02 0.4007700E-01 -0.3976206E-01 0.3149419E-03
160 0.583540 1.809690 2.782583 0.1655606E+00 0.6925588E+00 0.1570974E+01 0.4966895E+01 0.2282056E-01 0.2587543E+00 -0.3443688E+00 -0.8561456E-01
161 0.849981 1.940450 -2.956734 0.1265063E+00 0.5010848E+00 0.8207002E+00 0.4384186E+01 0.3922209E-01 0.1750495E+00 -0.2248278E+00 -0.4977830E-01
162 1.681134 1.666585 -0.467780 0.3779533E-01 0.1460825E+00 0.4959119E-01 0.2007914E+01 0.1439663E-01 0.3656880E-01 -0.3661697E-01 -0.4816874E-04
164 2.783189 1.818310 0.615451 0.1569322E+00 0.6613668E+00 0.1414048E+01 0.4757267E+01 0.1678743E-01 0.2413236E+00 -0.3173055E+00 -0.7598188E-01
165 -2.984747 0.839281 2.018278 0.1376946E+00 0.5490754E+00 0.1007325E+01 0.4607968E+01 0.2792822E-01 0.1969343E+00 -0.2565998E+00 -0.5966546E-01
166 0.321947 0.338119 -0.372311 0.1993380E+00 0.6879392E+00 0.2179595E+01 0.6813652E+01 0.3417201E-02 0.3099639E+00 -0.4479431E+00 -0.1379792E+00
167 2.792368 0.558445 1.841765 0.1213863E+00 0.5101731E+00 0.7983835E+00 0.4019557E+01 0.1251131E-01 0.1704734E+00 -0.2134036E+00 -0.4293015E-01
168 1.826291 0.548548 2.780334 0.1081147E+00 0.4533297E+00 0.6161770E+00 0.3729695E+01 0.1268918E-01 0.1460042E+00 -0.1786759E+00 -0.3267176E-01
169 2.976343 -0.862622 1.993438 0.1696080E+00 0.6669680E+00 0.1547680E+01 0.5369316E+01 0.6596136E-01 0.2603764E+00 -0.3540108E+00 -0.9363441E-01
170 2.828924 -0.574732 -1.794068 0.1422841E+00 0.5891410E+00 0.1125650E+01 0.4535805E+01 0.1740562E-01 0.2095330E+00 -0.2717808E+00 -0.6224778E-01
171 -3.281750 -3.135309 0.081238 0.2375578E+00 0.8539672E+00 0.2994554E+01 0.7352822E+01 0.1773811E-02 0.4039557E+00 -0.5944197E+00 -0.1904639E+00
172 -2.785427 0.554270 -1.794526 0.1381653E+00 0.5858045E+00 0.1082472E+01 0.4343689E+01 0.3928898E-02 0.2036571E+00 -0.2608631E+00 -0.5720598E-01
173 -1.686906 0.495963 1.733435 0.3951962E-01 0.1535460E+00 0.5529248E-01 0.2057766E+01 0.1343291E-01 0.3875607E-01 -0.3912565E-01 -0.3695739E-03
174 -0.588170 -1.799701 2.789648 0.1326604E+00 0.5579976E+00 0.9820905E+00 0.4261374E+01 0.9323509E-02 0.1920761E+00 -0.2446529E+00 -0.5257673E-01
175 1.613134 -1.741541 0.416930 0.3980846E-01 0.1546465E+00 0.5698874E-01 0.2068070E+01 0.1143124E-01 0.3910025E-01 -0.3953887E-01 -0.4386181E-03
176 -0.577732 2.737777 -1.816292 0.1392012E+00 0.5891920E+00 0.1074449E+01 0.4372818E+01 0.2316956E-01 0.2055499E+00 -0.2638018E+00 -0.5825189E-01
177 -0.477024 1.681516 1.707794 0.4349892E-01 0.1725608E+00 0.7176899E-01 0.2148499E+01 0.1478550E-01 0.4420790E-01 -0.4527562E-01 -0.1067716E-02
178 -0.558700 1.765623 -2.783544 0.1178089E+00 0.4956526E+00 0.7456400E+00 0.3936097E+01 0.7637542E-02 0.1638978E+00 -0.2038824E+00 -0.3998464E-01
179 3.284221 -0.023718 -3.182024 0.2485198E+00 0.8919430E+00 0.3290671E+01 0.7589464E+01 0.2328050E-02 0.4307142E+00 -0.6384427E+00 -0.2077285E+00
180 3.207704 0.002233 3.206819 0.2378707E+00 0.8379299E+00 0.2957270E+01 0.7510010E+01 0.3595691E-02 0.4018575E+00 -0.5942326E+00 -0.1923751E+00
181 1.766603 -2.854322 -0.645681 0.2077677E+00 0.8061853E+00 0.2386162E+01 0.6229811E+01 0.2570553E-02 0.3436301E+00 -0.4857140E+00 -0.1420838E+00
182 -0.844511 1.989176 2.987496 0.1402796E+00 0.5584400E+00 0.1049945E+01 0.4673342E+01 0.3032399E-01 0.2018142E+00 -0.2640184E+00 -0.6220422E-01
183 -1.574949 -2.719396 -2.351150 0.3764459E-01 0.1059046E+00 0.5564892E-01 0.2751288E+01 0.2707068E-01 0.2979135E-01 -0.3310655E-01 -0.3315203E-02
184 0.075187 3.192032 3.191679 0.2482146E+00 0.9027318E+00 0.3315342E+01 0.7483419E+01 0.3446371E-02 0.4319353E+00 -0.6381877E+00 -0.2062524E+00
185 -0.047407 3.149551 -3.179021 0.2388968E+00 0.8553395E+00 0.3022111E+01 0.7410120E+01 0.1688806E-02 0.4066469E+00 -0.5994590E+00 -0.1928121E+00
186 2.011455 0.807904 -2.975757 0.1478298E+00 0.5870096E+00 0.1177993E+01 0.4851819E+01 0.3306277E-01 0.2165043E+00 -0.2862562E+00 -0.6975189E-01
187 1.179874 -1.808175 -2.589878 0.3057008E+00 -0.1524648E+01 0.5163735E+01 -0.6270056E+01 0.2948026E-02 0.1442098E+00 -0.6695815E+00 -0.5253717E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -1.740647 -1.857778 -1.807730 0.1046987E-01 0.4737406E-01 0.9710559E-03 0.7288555E+00 -0.7717613E+00 0.9334379E-02 -0.6825242E-02 0.2509136E-02
73 -1.163637 -1.094051 1.133187 0.4986376E-02 0.2046046E-01 0.1511808E-03 0.4901619E+00 -0.1376587E+00 0.3827949E-02 -0.2540783E-02 0.1287166E-02
77 2.335162 -0.021631 0.071814 0.4098213E-02 0.1694855E-01 0.1309567E-03 0.4267153E+00 -0.3119677E+00 0.3126100E-02 -0.2015063E-02 0.1111037E-02
80 0.047922 -0.043489 2.358212 0.4301681E-02 0.1781873E-01 0.1481634E-03 0.4400141E+00 -0.3066022E+00 0.3296476E-02 -0.2138269E-02 0.1158207E-02
82 1.112667 1.060517 1.105923 0.4614760E-02 0.1885237E-01 0.1307219E-03 0.4675510E+00 -0.2467905E+00 0.3509330E-02 -0.2305568E-02 0.1203762E-02
87 -0.013683 2.335001 -0.014790 0.4437436E-02 0.1843537E-01 0.1619880E-03 0.4479006E+00 -0.2887793E+00 0.3416611E-02 -0.2224381E-02 0.1192230E-02
91 0.929691 -1.156850 -1.240876 0.4162071E-02 0.1706814E-01 0.1330472E-03 0.4347865E+00 -0.5145520E+00 0.3153898E-02 -0.2040761E-02 0.1113137E-02
96 -1.115471 1.117693 -1.131350 0.5216512E-02 0.2155003E-01 0.1713246E-03 0.5017250E+00 -0.2173813E+00 0.4042179E-02 -0.2696851E-02 0.1345328E-02
98 1.812478 -1.816632 1.825793 0.1190731E-01 0.5405982E-01 0.1132105E-02 0.7914583E+00 -0.5797586E+00 0.1079272E-01 -0.8070493E-02 0.2722231E-02
112 -2.416317 0.035981 0.109335 0.4582329E-02 0.1918233E-01 0.1840187E-03 0.4541393E+00 -0.2432936E+00 0.3560031E-02 -0.2324481E-02 0.1235550E-02
118 -0.116895 -2.346730 -0.148118 0.4017532E-02 0.1650561E-01 0.1109673E-03 0.4238841E+00 -0.2791542E+00 0.3042455E-02 -0.1958507E-02 0.1083948E-02
130 -1.861132 1.848336 1.869058 0.1246465E-01 0.5699546E-01 0.1321452E-02 0.8101637E+00 -0.7312887E+00 0.1142323E-01 -0.8597593E-02 0.2825636E-02
151 -0.233106 -0.516502 -2.684379 0.3173662E-02 0.1255674E-01 0.1025544E-03 0.3761294E+00 -0.6836678E+00 0.2289581E-02 -0.1439975E-02 0.8496053E-03
163 1.827983 1.805678 -1.823255 0.1196930E-01 0.5460159E-01 0.1147584E-02 0.7904162E+00 -0.6518911E+00 0.1089851E-01 -0.8146631E-02 0.2751883E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 138 1 13 2.421417 2.422572 31
2 174 1 24 1.960529 1.960907 26
3 149 1 26 1.893736 1.894216 23
4 139 1 33 1.960607 1.961238 23
5 115 1 39 1.922563 1.923206 25
6 135 1 41 1.730684 1.730688 23
7 150 2 13 1.564815 1.564860 21
8 78 2 14 1.537872 1.537991 21
9 166 2 15 1.564559 1.564600 21
10 84 2 16 1.576085 1.576098 24
11 159 3 15 2.450549 2.451644 27
12 178 3 23 1.984044 1.984585 23
13 176 3 25 1.916671 1.917249 25
14 161 3 34 1.966635 1.967474 26
15 152 3 40 1.915269 1.916004 23
16 185 3 43 1.718483 1.718496 21
17 177 4 16 2.428521 2.429622 27
18 160 4 22 1.874847 1.875283 27
19 134 4 27 1.931790 1.932183 26
20 182 4 35 1.948789 1.949412 25
21 113 4 38 1.981516 1.982172 25
22 184 4 44 1.731023 1.731026 20
23 175 5 13 2.467625 2.468628 29
24 144 5 18 1.936860 1.937232 25
25 181 5 28 1.797600 1.797704 25
26 145 5 29 2.103991 2.104564 25
27 99 5 39 1.968253 1.968890 26
28 102 5 45 1.737335 1.737355 23
29 162 6 15 2.490887 2.491979 29
30 164 6 20 1.894280 1.894698 23
31 142 6 27 1.928460 1.928850 23
32 126 6 31 1.921292 1.921866 23
33 143 6 40 1.973837 1.974451 23
34 154 6 46 1.729396 1.729398 21
35 129 7 16 2.449814 2.450875 27
36 146 7 19 1.927332 1.927801 24
37 133 7 25 1.956584 1.957006 25
38 120 7 32 1.928564 1.929128 23
39 147 7 38 1.918000 1.918584 23
40 155 7 47 1.729696 1.729700 22
41 69 8 14 2.452989 2.454214 27
42 62 8 17 1.936475 1.937128 25
43 156 8 26 1.993340 1.994016 24
44 57 8 30 1.887197 1.887946 24
45 59 8 37 1.972494 1.973960 23
46 171 8 48 1.720484 1.720501 23
47 110 9 14 2.370326 2.371623 27
48 172 9 19 1.944602 1.944987 25
49 127 9 23 1.885278 1.885685 23
50 60 9 30 2.017026 2.017588 24
51 71 9 36 1.919164 1.920484 24
52 108 9 49 1.731705 1.731707 20
53 173 10 16 2.473846 2.474854 29
54 105 10 17 1.925963 1.926407 23
55 111 10 24 1.905584 1.906031 25
56 165 10 32 1.955976 1.956602 23
57 104 10 35 1.935939 1.936542 23
58 109 10 50 1.728987 1.728990 22
59 63 11 13 2.553518 2.554481 29
60 167 11 20 1.971341 1.971925 23
61 168 11 22 2.019658 2.020265 25
62 169 11 29 1.849644 1.850233 22
63 123 11 33 1.925732 1.926465 23
64 180 11 51 1.720464 1.720478 20
65 153 12 15 2.513368 2.514319 29
66 170 12 18 1.934301 1.934807 25
67 121 12 21 1.906053 1.907277 23
68 125 12 31 1.964897 1.965491 23
69 186 12 34 1.928340 1.928923 23
70 179 12 42 1.730791 1.730794 20
71 95 14 21 3.261716 3.288474 35
72 137 14 28 3.155528 3.157872 35
73 136 21 36 3.209168 3.212417 35
74 187 21 54 1.007962 1.008058 18
75 114 28 53 1.758763 1.760165 24
76 116 28 54 1.671592 1.675866 24
77 67 36 52 1.001785 1.001908 19
78 183 37 52 1.795666 1.803314 26
79 157 37 53 1.003238 1.003392 22

Timing

Factor
Cpu 58461.86
System 454.19
Elapsed 59917.46


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