GENERAL INFO

Title: /AsTaW As01Ta06W06O40-0H-iso-239516211
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114701
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta6W6
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: -9
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 1.35
System 0.06
Elapsed 3.77

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.08
Elapsed 3.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.05
Elapsed 1.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.08
Elapsed 3.25

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.5412 eV
Kinetic Energy 431.6316 eV
Coulomb (Steric+OrbInt) Energy 0.2649 eV
XC Energy -438.7163 eV
Solvation -95.1104 eV
Total Bonding Energy -486.4715 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063109
Orthogonalized Fragments: 0.00051743718073
SCF: 0.00033782030783

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
3.91554279 8.81181280 -13.06648542 16.23922909

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.28027492 13.53106044 3.40944561 -0.15759217 22.15024951 11.43786709

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.611441 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.760 42.019 235.232 327.011
Internal Energy (kcal.mol-1): 0.889 0.889 121.621 123.398
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.930 231.892
G (kJ.mol-1 // kcal.mol-1) -46826.5 // -11191.8

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.101457 -2.612841 2.627437
Ta 2.604895 -2.612158 0.172736
Ta -2.595612 2.587777 0.145309
Ta -2.587514 -2.600543 -0.051400
Ta -2.623218 0.066691 2.589615
Ta 2.601050 -0.162339 2.607998
W -0.107915 -2.575550 -2.551999
W 0.090312 2.559969 -2.566975
W -0.134980 2.558307 2.601493
W 2.539143 2.554385 -0.082617
W -2.583191 -0.116189 -2.559028
W 2.558778 0.093086 -2.548568
O 0.996872 -0.999044 0.992859
O -0.988330 -0.983978 -0.963931
O 0.980390 0.980484 -0.970102
O -0.987386 0.979264 0.997213
O -3.180340 -1.206955 1.190969
O 3.039553 -1.128343 -1.214064
O -3.035212 1.169007 -1.238755
O 3.056432 1.211417 1.105440
O 1.143609 -1.112213 -3.041020
O 1.164830 1.235604 2.987654
O -1.128200 1.152066 -3.040677
O -1.194202 -1.180018 3.082981
O -1.124642 3.046464 -1.217858
O -1.203392 -3.131659 1.187888
O 1.155469 3.055279 1.108318
O 1.158303 -3.022215 -1.238093
O 3.551582 -1.524236 1.523107
O -3.452104 -1.494590 -1.614596
O 3.413415 1.543329 -1.557026
O -3.493100 1.572950 1.545477
O 1.562700 -1.536170 3.522645
O 1.514030 1.519091 -3.434205
O -1.496343 1.607865 3.479663
O -1.481283 -1.470303 -3.450125
O -1.505199 -3.444265 -1.624011
O -1.452576 3.493513 1.530756
O 1.554969 -3.520588 1.539657
O 1.521639 3.421955 -1.563650
O -0.215763 -3.857865 3.889346
O 0.232686 -3.723704 -3.834826
O -0.208661 3.758358 -3.813837
O 0.257091 3.806817 3.772264
O 3.845091 -3.844510 -0.247696
O 3.748043 3.799791 0.179398
O -3.799268 3.869156 -0.222125
O -3.843030 -3.873209 0.139912
O -3.736392 0.226581 -3.835993
O -3.841454 -0.187686 3.889033
O 3.843174 0.263209 3.836709
O 3.759597 -0.198648 -3.794682
As 0.004095 -0.013195 0.032084

Total CPs

Type CP Number
3,-3 53
3,-1 77
3,+3 12
3,+1 37

CP type: (3,-3) Atom

CP # x y z rho
1 0.101457 -2.612841 2.627437 0.3882647E+07
2 2.604895 -2.612158 0.172736 0.3882647E+07
3 -2.595612 2.587777 0.145309 0.3882646E+07
4 -2.587514 -2.600543 -0.051400 0.3882647E+07
5 -2.623218 0.066691 2.589615 0.3882647E+07
6 2.601050 -0.162339 2.607998 0.3882647E+07
7 -0.107915 -2.575550 -2.551999 0.4361415E+07
8 0.090312 2.559969 -2.566975 0.4361415E+07
9 -0.134980 2.558307 2.601493 0.4361415E+07
10 2.539143 2.554385 -0.082617 0.4361414E+07
11 -2.583191 -0.116189 -2.559028 0.4361415E+07
12 2.558778 0.093086 -2.548568 0.4361414E+07
13 0.996872 -0.999044 0.992859 0.3190076E+03
14 -0.988330 -0.983978 -0.963931 0.3190228E+03
15 0.980390 0.980484 -0.970102 0.3190201E+03
16 -0.987386 0.979264 0.997213 0.3190139E+03
17 -3.180340 -1.206955 1.190969 0.3188057E+03
18 3.039553 -1.128343 -1.214064 0.3188870E+03
19 -3.035212 1.169007 -1.238755 0.3188487E+03
20 3.056432 1.211417 1.105440 0.3188938E+03
21 1.143609 -1.112213 -3.041020 0.3188604E+03
22 1.164830 1.235604 2.987654 0.3188539E+03
23 -1.128200 1.152066 -3.040677 0.3188618E+03
24 -1.194202 -1.180018 3.082981 0.3188103E+03
25 -1.124642 3.046464 -1.217858 0.3188792E+03
26 -1.203392 -3.131659 1.187888 0.3188148E+03
27 1.155469 3.055279 1.108318 0.3188774E+03
28 1.158303 -3.022215 -1.238093 0.3188679E+03
29 3.551582 -1.524236 1.523107 0.3188510E+03
30 -3.452104 -1.494590 -1.614596 0.3189323E+03
31 3.413415 1.543329 -1.557026 0.3189209E+03
32 -3.493100 1.572950 1.545477 0.3188628E+03
33 1.562700 -1.536170 3.522645 0.3188531E+03
34 1.514030 1.519091 -3.434205 0.3189269E+03
35 -1.496343 1.607865 3.479663 0.3189269E+03
36 -1.481283 -1.470303 -3.450125 0.3189180E+03
37 -1.505199 -3.444265 -1.624011 0.3189236E+03
38 -1.452576 3.493513 1.530756 0.3188918E+03
39 1.554969 -3.520588 1.539657 0.3188555E+03
40 1.521639 3.421955 -1.563650 0.3189246E+03
41 -0.215763 -3.857865 3.889346 0.3190803E+03
42 0.232686 -3.723704 -3.834826 0.3192310E+03
43 -0.208661 3.758358 -3.813837 0.3192305E+03
44 0.257091 3.806817 3.772264 0.3192253E+03
45 3.845091 -3.844510 -0.247696 0.3190955E+03
46 3.748043 3.799791 0.179398 0.3192322E+03
47 -3.799268 3.869156 -0.222125 0.3191035E+03
48 -3.843030 -3.873209 0.139912 0.3190947E+03
49 -3.736392 0.226581 -3.835993 0.3192329E+03
50 -3.841454 -0.187686 3.889033 0.3190882E+03
51 3.843174 0.263209 3.836709 0.3190949E+03
52 3.759597 -0.198648 -3.794682 0.3192322E+03
53 0.004095 -0.013195 0.032084 0.4276085E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.749702 -0.538678 -1.727171 0.4429691E-01 0.1776022E+00 0.7549716E-01 0.2151728E+01 0.1530249E-01 0.4552334E-01 -0.4664614E-01 -0.1122799E-02
55 -1.768339 0.507912 1.754282 0.3917981E-01 0.1665564E+00 0.6526698E-01 0.1869917E+01 0.2697769E-01 0.4073635E-01 -0.3983359E-01 0.9027551E-03
57 -3.261976 -3.284378 0.050624 0.2083367E+00 0.7807540E+00 0.2331486E+01 0.6462123E+01 0.1711158E-02 0.3403477E+00 -0.4855069E+00 -0.1451592E+00
63 -3.030446 -2.011383 -0.873893 0.9431475E-01 0.3929231E+00 0.4705382E+00 0.3427191E+01 0.5857427E-02 0.1215965E+00 -0.1449621E+00 -0.2336568E-01
65 -3.032916 -0.853453 -2.044828 0.1670499E+00 0.6483354E+00 0.1490324E+01 0.5385473E+01 0.4063705E-01 0.2535389E+00 -0.3449940E+00 -0.9145507E-01
66 -1.752138 1.743197 0.554977 0.4197903E-01 0.1802379E+00 0.7734797E-01 0.1938597E+01 0.2039564E-01 0.4459835E-01 -0.4413722E-01 0.4611304E-03
67 -3.242301 3.276180 -0.051069 0.2092650E+00 0.7878226E+00 0.2362174E+01 0.6451771E+01 0.3578599E-02 0.3430892E+00 -0.4892228E+00 -0.1461336E+00
69 -2.809725 0.570125 -1.850888 0.1573065E+00 0.6496081E+00 0.1383931E+01 0.4862649E+01 0.1231047E-01 0.2398854E+00 -0.3173687E+00 -0.7748333E-01
71 -3.070956 0.863581 2.030096 0.1142029E+00 0.4665749E+00 0.6971360E+00 0.3970275E+01 0.6879239E-02 0.1549471E+00 -0.1932505E+00 -0.3830336E-01
73 -2.816708 1.835400 -0.587158 0.1097080E+00 0.4754444E+00 0.6861367E+00 0.3643992E+01 0.1701275E-01 0.1514289E+00 -0.1839967E+00 -0.3256778E-01
74 -2.892580 -1.857018 0.609180 0.1331816E+00 0.5613882E+00 0.1007937E+01 0.4263409E+01 0.1543948E-01 0.1932909E+00 -0.2462346E+00 -0.5294379E-01
78 -2.010397 -3.032403 -0.879473 0.9759148E-01 0.4059253E+00 0.5070779E+00 0.3511723E+01 0.5295494E-02 0.1270499E+00 -0.1526185E+00 -0.2556861E-01
80 -2.909111 -0.609435 1.844323 0.1287823E+00 0.5400154E+00 0.9356598E+00 0.4190836E+01 0.2089142E-01 0.1842991E+00 -0.2335943E+00 -0.4929522E-01
82 -1.847779 -2.872969 0.608863 0.1428418E+00 0.5991034E+00 0.1163721E+01 0.4489556E+01 0.1277035E-01 0.2119217E+00 -0.2740676E+00 -0.6214589E-01
86 -1.986168 -0.834363 -3.015518 0.1373783E+00 0.5387864E+00 0.9826176E+00 0.4677996E+01 0.3534309E-01 0.1948161E+00 -0.2549356E+00 -0.6011949E-01
88 -1.860903 -0.595867 2.842323 0.1330913E+00 0.5646060E+00 0.1010125E+01 0.4234322E+01 0.1582687E-01 0.1937145E+00 -0.2462775E+00 -0.5256300E-01
90 -2.023466 0.876982 3.045281 0.9276180E-01 0.3854609E+00 0.4535328E+00 0.3398193E+01 0.5029712E-02 0.1188214E+00 -0.1412776E+00 -0.2245620E-01
94 -1.749997 -1.753712 -0.491191 0.4007204E-01 0.1697555E+00 0.6873093E-01 0.1904840E+01 0.9616916E-02 0.4176579E-01 -0.4109271E-01 0.6730800E-03
96 -1.816393 2.819798 -0.575472 0.1025716E+00 0.4477229E+00 0.5966032E+00 0.3459253E+01 0.1999772E-01 0.1391533E+00 -0.1663758E+00 -0.2722254E-01
97 -1.982418 3.054462 0.877560 0.1186810E+00 0.4829797E+00 0.7611084E+00 0.4089337E+01 0.1587182E-01 0.1627911E+00 -0.2048372E+00 -0.4204615E-01
98 -3.061818 2.039960 0.889045 0.1402405E+00 0.5641274E+00 0.1072928E+01 0.4624079E+01 0.2219445E-01 0.2027116E+00 -0.2643914E+00 -0.6167978E-01
103 -0.537149 -1.743997 -1.723905 0.4464851E-01 0.1786415E+00 0.7676409E-01 0.2167583E+01 0.1387927E-01 0.4590775E-01 -0.4715514E-01 -0.1247389E-02
104 -0.855235 -3.024598 -2.046867 0.1646965E+00 0.6387009E+00 0.1444539E+01 0.5338957E+01 0.3949445E-01 0.2485333E+00 -0.3373914E+00 -0.8885811E-01
107 -0.549387 1.734808 1.762279 0.4528213E-01 0.1824688E+00 0.8011118E-01 0.2172547E+01 0.1551472E-01 0.4692906E-01 -0.4824091E-01 -0.1311851E-02
108 -0.863595 2.041145 3.056623 0.1691734E+00 0.6520286E+00 0.1523639E+01 0.5468903E+01 0.4298777E-01 0.2572498E+00 -0.3514925E+00 -0.9424265E-01
110 -0.589128 -2.878892 1.862466 0.1165193E+00 0.4939286E+00 0.7615082E+00 0.3878036E+01 0.2867830E-01 0.1621328E+00 -0.2007835E+00 -0.3865066E-01
111 -0.835394 -1.977483 -3.011448 0.1311711E+00 0.5152348E+00 0.8884423E+00 0.4529028E+01 0.3140654E-01 0.1831021E+00 -0.2373956E+00 -0.5429346E-01
114 -0.558534 2.806262 -1.841594 0.1649012E+00 0.6796098E+00 0.1530560E+01 0.5027979E+01 0.1218135E-01 0.2556459E+00 -0.3413894E+00 -0.8574350E-01
115 -0.834757 3.040524 2.019256 0.1453287E+00 0.5688338E+00 0.1105029E+01 0.4866463E+01 0.2648198E-01 0.2101477E+00 -0.2780869E+00 -0.6793920E-01
118 -0.473255 -0.480222 -0.448450 0.1819087E+00 0.4825986E+00 0.1257875E+01 0.8339042E+01 0.4865796E-02 0.2481169E+00 -0.3755840E+00 -0.1274672E+00
119 0.029713 0.041663 -2.985622 0.6060856E-02 0.2421367E-01 0.8452697E-03 0.5733801E+00 0.1988514E+01 0.4614096E-02 -0.3174775E-02 0.1439321E-02
120 -0.472518 0.465823 0.497533 0.1841153E+00 0.4943753E+00 0.1303370E+01 0.8305633E+01 0.3788391E-02 0.2534834E+00 -0.3833729E+00 -0.1298895E+00
122 -0.068160 -3.281534 3.305288 0.2067603E+00 0.7735436E+00 0.2292158E+01 0.6440311E+01 0.1671020E-02 0.3365015E+00 -0.4796171E+00 -0.1431156E+00
123 0.075121 -3.195302 -3.244598 0.2327913E+00 0.8542839E+00 0.2911009E+01 0.7105949E+01 0.2240099E-02 0.3953180E+00 -0.5770651E+00 -0.1817471E+00
124 1.839692 -2.818382 -0.572522 0.1011139E+00 0.4409173E+00 0.5788195E+00 0.3429840E+01 0.1824207E-01 0.1364977E+00 -0.1627661E+00 -0.2626838E-01
125 0.569266 -2.799769 -1.846186 0.1650102E+00 0.6806306E+00 0.1532508E+01 0.5025968E+01 0.1323409E-01 0.2559729E+00 -0.3417882E+00 -0.8581528E-01
126 0.526413 1.735719 -1.734606 0.4443388E-01 0.1783567E+00 0.7617564E-01 0.2153678E+01 0.1156990E-01 0.4573124E-01 -0.4687330E-01 -0.1142061E-02
127 -0.559550 1.806289 -2.803066 0.1475098E+00 0.6115140E+00 0.1209496E+01 0.4640608E+01 0.1447390E-01 0.2201605E+00 -0.2874425E+00 -0.6728202E-01
130 0.559427 1.849162 2.792806 0.1584150E+00 0.6577787E+00 0.1410781E+01 0.4858781E+01 0.1214149E-01 0.2427966E+00 -0.3211485E+00 -0.7835188E-01
131 -0.070251 3.206892 -3.240052 0.2327274E+00 0.8534902E+00 0.2907868E+01 0.7109306E+01 0.2459459E-02 0.3950702E+00 -0.5767678E+00 -0.1816976E+00
132 0.556024 -1.795926 -2.795444 0.1249251E+00 0.5196053E+00 0.8444320E+00 0.4140213E+01 0.8595405E-02 0.1762374E+00 -0.2225735E+00 -0.4633609E-01
134 0.535451 -1.768278 1.772091 0.3842326E-01 0.1641454E+00 0.6253355E-01 0.1836713E+01 0.1500949E-01 0.3991958E-01 -0.3880279E-01 0.1116783E-02
136 0.474049 0.464929 -0.449923 0.1788956E+00 0.4694840E+00 0.1202595E+01 0.8336657E+01 0.3325275E-03 0.2413276E+00 -0.3652842E+00 -0.1239566E+00
138 0.870002 -3.080636 2.044753 0.1138488E+00 0.4627971E+00 0.6900045E+00 0.3982017E+01 0.8217814E-02 0.1539189E+00 -0.1921386E+00 -0.3821965E-01
141 0.874492 -2.036122 3.088553 0.1154721E+00 0.4689438E+00 0.7121134E+00 0.4023658E+01 0.5484424E-02 0.1567769E+00 -0.1963178E+00 -0.3954091E-01
142 0.846317 1.996531 -3.010402 0.1356491E+00 0.5356699E+00 0.9601431E+00 0.4606919E+01 0.3548544E-01 0.1921028E+00 -0.2502881E+00 -0.5818532E-01
144 0.851638 3.001293 -2.023515 0.1415488E+00 0.5510177E+00 0.1042972E+01 0.4807928E+01 0.3760260E-01 0.2022218E+00 -0.2666893E+00 -0.6446742E-01
146 0.546928 2.805529 1.809176 0.1107287E+00 0.4554665E+00 0.6408085E+00 0.3862988E+01 0.1078973E-01 0.1492220E+00 -0.1845774E+00 -0.3535537E-01
148 3.271058 -3.274145 -0.052126 0.2080586E+00 0.7844739E+00 0.2335940E+01 0.6417176E+01 0.1059451E-02 0.3405001E+00 -0.4848817E+00 -0.1443816E+00
150 1.759831 -0.565886 1.760311 0.4233878E-01 0.1820615E+00 0.7905960E-01 0.1946671E+01 0.1820470E-01 0.4511081E-01 -0.4470626E-01 0.4045519E-03
151 1.724769 1.732759 -0.516626 0.4781888E-01 0.1919883E+00 0.9110965E-01 0.2261192E+01 0.1131203E-01 0.5008649E-01 -0.5217590E-01 -0.2089409E-02
152 3.191710 3.226643 0.057714 0.2325217E+00 0.8571117E+00 0.2914274E+01 0.7068840E+01 0.2133267E-02 0.3953013E+00 -0.5763247E+00 -0.1810234E+00
153 1.761264 -1.764985 0.567360 0.4264212E-01 0.1840267E+00 0.8078503E-01 0.1948933E+01 0.1954746E-01 0.4561511E-01 -0.4522354E-01 0.3915720E-03
156 2.040985 -0.892245 3.082918 0.1395817E+00 0.5588498E+00 0.1057805E+01 0.4631255E+01 0.2217993E-01 0.2009823E+00 -0.2622521E+00 -0.6126984E-01
157 1.989602 2.996292 -0.867962 0.1257159E+00 0.4972863E+00 0.8122768E+00 0.4371765E+01 0.3606481E-01 0.1734652E+00 -0.2226088E+00 -0.4914360E-01
158 1.797111 2.805180 0.555108 0.1586536E+00 0.6559694E+00 0.1409492E+01 0.4884416E+01 0.1983940E-01 0.2428294E+00 -0.3216664E+00 -0.7883702E-01
159 1.840012 0.576806 2.798053 0.1070671E+00 0.4659210E+00 0.6536622E+00 0.3570490E+01 0.1862154E-01 0.1469688E+00 -0.1774573E+00 -0.3048851E-01
160 1.993598 0.849556 -3.001444 0.1317208E+00 0.5199959E+00 0.8997412E+00 0.4518945E+01 0.3273742E-01 0.1845757E+00 -0.2391524E+00 -0.5457671E-01
161 1.735030 0.527278 -1.724879 0.4599661E-01 0.1847240E+00 0.8288183E-01 0.2202755E+01 0.1096528E-01 0.4774157E-01 -0.4930215E-01 -0.1560573E-02
162 2.831358 0.562816 1.814305 0.9518949E-01 0.4141460E+00 0.5055768E+00 0.3301981E+01 0.2388708E-01 0.1260036E+00 -0.1484707E+00 -0.2246710E-01
163 2.824359 -1.827855 -0.559443 0.9751645E-01 0.4245532E+00 0.5334683E+00 0.3353339E+01 0.2347851E-01 0.1300785E+00 -0.1540187E+00 -0.2394019E-01
164 3.095491 -2.026467 0.888543 0.1305445E+00 0.5248907E+00 0.9196643E+00 0.4410370E+01 0.1199326E-01 0.1839385E+00 -0.2366544E+00 -0.5271587E-01
165 3.093268 -0.883886 2.023955 0.1278607E+00 0.5155442E+00 0.8810446E+00 0.4337532E+01 0.9450155E-02 0.1790986E+00 -0.2293111E+00 -0.5021253E-01
166 3.206962 -0.063469 -3.221261 0.2327564E+00 0.8556793E+00 0.2914413E+01 0.7092592E+01 0.3088148E-02 0.3954876E+00 -0.5770553E+00 -0.1815677E+00
167 3.268254 0.065276 3.268043 0.2080485E+00 0.7840134E+00 0.2334711E+01 0.6420430E+01 0.6937747E-03 0.3404065E+00 -0.4848097E+00 -0.1444032E+00
168 2.995541 0.864478 -2.011566 0.1397069E+00 0.5451667E+00 0.1014566E+01 0.4754593E+01 0.4317412E-01 0.1988630E+00 -0.2614344E+00 -0.6257136E-01
169 2.984746 2.008522 -0.864788 0.1275859E+00 0.4978710E+00 0.8302422E+00 0.4475423E+01 0.3486503E-01 0.1758195E+00 -0.2271712E+00 -0.5135172E-01
170 1.801258 -0.549713 -2.794661 0.1469994E+00 0.6068460E+00 0.1195674E+01 0.4649370E+01 0.1313192E-01 0.2187015E+00 -0.2856915E+00 -0.6698998E-01
171 -3.277592 -0.069192 3.287731 0.2076396E+00 0.7773377E+00 0.2313310E+01 0.6454371E+01 0.4274849E-02 0.3386073E+00 -0.4828803E+00 -0.1442729E+00
172 -3.205699 0.068044 -3.248489 0.2331229E+00 0.8549505E+00 0.2918963E+01 0.7117273E+01 0.1648091E-02 0.3960299E+00 -0.5783222E+00 -0.1822923E+00
173 -1.808132 0.556492 -2.798395 0.1240958E+00 0.5165699E+00 0.8327687E+00 0.4118567E+01 0.8523887E-02 0.1747420E+00 -0.2203415E+00 -0.4559950E-01
174 -0.585338 -1.850021 2.860049 0.1247909E+00 0.5270910E+00 0.8786045E+00 0.4074105E+01 0.2548593E-01 0.1773245E+00 -0.2228763E+00 -0.4555176E-01
175 0.075909 3.232317 3.233321 0.2322003E+00 0.8532855E+00 0.2898345E+01 0.7084187E+01 0.3971741E-02 0.3940823E+00 -0.5748433E+00 -0.1807610E+00
176 0.483632 -0.488151 0.495081 0.1862288E+00 0.5056658E+00 0.1346997E+01 0.8276140E+01 0.7010869E-03 0.2586510E+00 -0.3908856E+00 -0.1322346E+00
177 2.038478 -3.083933 0.898802 0.1402066E+00 0.5612409E+00 0.1067146E+01 0.4645985E+01 0.2277071E-01 0.2021867E+00 -0.2640632E+00 -0.6187646E-01
178 2.802645 1.831630 0.552817 0.1707189E+00 0.7021125E+00 0.1643830E+01 0.5156349E+01 0.1327109E-01 0.2678661E+00 -0.3602041E+00 -0.9233800E-01
179 2.802030 -0.560068 -1.830884 0.1680567E+00 0.6949316E+00 0.1596165E+01 0.5074940E+01 0.1476827E-01 0.2627693E+00 -0.3518056E+00 -0.8903637E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.958784 -1.952070 -1.957606 0.1181030E-01 0.5357647E-01 0.1344209E-02 0.7877841E+00 -0.8794764E+00 0.1068802E-01 -0.7981929E-02 0.2706093E-02
58 -1.172436 -1.150316 1.125377 0.4732228E-02 0.1671922E-01 0.1036318E-03 0.5497600E+00 -0.2378057E+00 0.3169519E-02 -0.2159232E-02 0.1010287E-02
64 -2.405351 0.001605 0.025281 0.3958581E-02 0.1551805E-01 0.1111176E-03 0.4398878E+00 -0.2171942E+00 0.2870767E-02 -0.1862021E-02 0.1008746E-02
72 -1.120997 1.119701 -1.099756 0.4797448E-02 0.1842052E-01 0.1238747E-03 0.5104993E+00 -0.1244666E+00 0.3461905E-02 -0.2318681E-02 0.1143224E-02
76 -0.017607 -0.005415 -2.273943 0.4712683E-02 0.1937749E-01 0.1590136E-03 0.4710815E+00 -0.3413702E+00 0.3609930E-02 -0.2375489E-02 0.1234442E-02
101 0.013912 -2.397420 0.028996 0.4065918E-02 0.1603569E-01 0.1217338E-03 0.4450990E+00 -0.3060321E+00 0.2970010E-02 -0.1931097E-02 0.1038913E-02
105 -0.044157 2.317153 0.010952 0.4531588E-02 0.1843280E-01 0.1495888E-03 0.4639157E+00 -0.3831510E+00 0.3428437E-02 -0.2248673E-02 0.1179764E-02
112 0.018117 -0.021104 2.385891 0.4215961E-02 0.1671829E-01 0.1370632E-03 0.4535054E+00 -0.2831386E+00 0.3102291E-02 -0.2025010E-02 0.1077281E-02
116 1.127248 -1.124604 -1.102312 0.4926705E-02 0.1894510E-01 0.1310721E-03 0.5188525E+00 -0.1728500E+00 0.3567088E-02 -0.2397901E-02 0.1169187E-02
129 1.137841 1.121208 1.112263 0.5060225E-02 0.1941418E-01 0.1386821E-03 0.5293917E+00 -0.2762735E+00 0.3663934E-02 -0.2474324E-02 0.1189611E-02
137 1.926405 1.935006 -1.947899 0.1247022E-01 0.5903418E-01 0.1531317E-02 0.7827677E+00 -0.8498644E+00 0.1176445E-01 -0.8770352E-02 0.2994096E-02
139 2.348192 -0.033125 0.027208 0.4430832E-02 0.1785022E-01 0.1461639E-03 0.4614362E+00 -0.4149023E+00 0.3318234E-02 -0.2173913E-02 0.1144321E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -0.530352 0.520879 -1.673665 0.8258108E-02 0.3222811E-01 0.8166432E-03 0.7214051E+00 -0.1429321E+01 0.6340082E-02 -0.4623136E-02 0.1716946E-02
60 -2.209736 1.069793 1.423688 0.2486557E-01 0.9212730E-01 0.1134882E-01 0.1584488E+01 -0.3440535E+01 0.2143682E-01 -0.1984182E-01 0.1595000E-02
61 -1.757456 1.777865 -1.789341 0.1191641E-01 0.5822104E-01 0.2263598E-02 0.7358266E+00 -0.1260660E+01 0.1148853E-01 -0.8421802E-02 0.3066728E-02
62 -0.553998 1.687866 -0.518776 0.8054385E-02 0.3092656E-01 0.7637232E-03 0.7211112E+00 -0.1446561E+01 0.6083655E-02 -0.4435671E-02 0.1647985E-02
68 -1.689885 0.563098 -0.531180 0.7952995E-02 0.3038448E-01 0.7367940E-03 0.7186419E+00 -0.1445943E+01 0.5973895E-02 -0.4351670E-02 0.1622225E-02
70 -3.019924 0.088380 0.076398 0.4579891E-02 0.1745397E-01 0.3670797E-03 0.4986673E+00 -0.4744561E+01 0.3271650E-02 -0.2179807E-02 0.1091842E-02
75 -2.021390 -2.014143 -2.030611 0.1182862E-01 0.5401935E-01 0.1620433E-02 0.7833466E+00 -0.1090694E+01 0.1076639E-01 -0.8027935E-02 0.2738451E-02
77 -2.203511 -1.462748 -1.017280 0.2472739E-01 0.9378266E-01 0.1023057E-01 0.1542130E+01 -0.2236024E+01 0.2165649E-01 -0.1986731E-01 0.1789179E-02
79 -1.741412 -0.564551 0.583134 0.7368729E-02 0.2684322E-01 0.5642506E-03 0.7163074E+00 -0.1424187E+01 0.5275037E-02 -0.3839269E-02 0.1435769E-02
81 0.519702 -0.532064 -1.669000 0.8441521E-02 0.3283926E-01 0.8533917E-03 0.7343801E+00 -0.1436098E+01 0.6478065E-02 -0.4746314E-02 0.1731751E-02
83 0.575118 0.539089 1.666258 0.8595789E-02 0.3276113E-01 0.9053236E-03 0.7586893E+00 -0.1513599E+01 0.6495834E-02 -0.4801387E-02 0.1694447E-02
84 -1.474982 1.021794 2.216716 0.2419906E-01 0.9178603E-01 0.9555719E-02 0.1519967E+01 -0.2142033E+01 0.2111066E-01 -0.1927481E-01 0.1835847E-02
85 -0.198763 3.007102 0.162393 0.5464210E-02 0.2197322E-01 0.4976047E-03 0.5316164E+00 -0.2005657E+01 0.4148926E-02 -0.2804546E-02 0.1344380E-02
87 -1.830986 -1.809783 1.790174 0.1093967E-01 0.4827947E-01 0.1560305E-02 0.7694694E+00 -0.1257523E+01 0.9594477E-02 -0.7119087E-02 0.2475390E-02
89 -0.548313 -0.572633 1.701218 0.8131636E-02 0.2997988E-01 0.7466859E-03 0.7558109E+00 -0.1493945E+01 0.5940776E-02 -0.4386583E-02 0.1554193E-02
91 -1.386149 2.203329 1.079884 0.2573753E-01 0.9874994E-01 0.1257546E-01 0.1565625E+01 -0.3004836E+01 0.2290021E-01 -0.2111294E-01 0.1787271E-02
92 -0.551212 -1.722842 0.583695 0.7696069E-02 0.2822136E-01 0.6423795E-03 0.7325155E+00 -0.1457634E+01 0.5564918E-02 -0.4074495E-02 0.1490422E-02
93 -1.461862 -2.199400 -1.022331 0.2488483E-01 0.9455458E-01 0.1046083E-01 0.1545806E+01 -0.2265725E+01 0.2184922E-01 -0.2005980E-01 0.1789421E-02
95 -1.205898 -1.229614 -2.180006 0.2738869E-01 0.1114331E+00 0.1807527E-01 0.1538925E+01 -0.7919851E+01 0.2571749E-01 -0.2357670E-01 0.2140794E-02
99 -0.193374 -0.182033 -3.001305 0.5943651E-02 0.2469195E-01 0.6397010E-03 0.5442686E+00 -0.2092036E+01 0.4675286E-02 -0.3177584E-02 0.1497702E-02
100 1.780666 1.792351 1.727524 0.1194015E-01 0.5813030E-01 0.2278380E-02 0.7394242E+00 -0.1273946E+01 0.1147934E-01 -0.8426104E-02 0.3053235E-02
102 0.516778 1.683691 0.550383 0.8500495E-02 0.3299028E-01 0.8680842E-03 0.7395500E+00 -0.1444757E+01 0.6514961E-02 -0.4782353E-02 0.1732608E-02
106 0.194038 0.205935 -2.982686 0.6009943E-02 0.2497595E-01 0.6919375E-03 0.5481192E+00 -0.2531220E+01 0.4733067E-02 -0.3222146E-02 0.1510921E-02
109 0.135352 -2.999196 0.122804 0.4634203E-02 0.1775773E-01 0.3533824E-03 0.4998628E+00 -0.2751440E+01 0.3329473E-02 -0.2219513E-02 0.1109960E-02
113 2.177191 1.253136 -1.223044 0.2829571E-01 0.1151820E+00 0.1942257E-01 0.1571916E+01 -0.8157171E+01 0.2674103E-01 -0.2468655E-01 0.2054481E-02
117 0.565994 -1.684044 -0.536392 0.8192779E-02 0.3132528E-01 0.8020237E-03 0.7324371E+00 -0.1473709E+01 0.6176871E-02 -0.4522423E-02 0.1654448E-02
121 1.073975 -2.221167 1.433261 0.2452250E-01 0.9089037E-01 0.1083916E-01 0.1569290E+01 -0.3210946E+01 0.2109145E-01 -0.1946031E-01 0.1631142E-02
128 1.215162 1.241012 -2.178298 0.2763321E-01 0.1121661E+00 0.1835156E-01 0.1551686E+01 -0.7812244E+01 0.2594630E-01 -0.2385106E-01 0.2095237E-02
133 1.084561 -1.423761 2.221858 0.2438608E-01 0.9021598E-01 0.1078453E-01 0.1566389E+01 -0.3361249E+01 0.2092405E-01 -0.1929411E-01 0.1629943E-02
135 0.135371 -0.113983 2.956026 0.4735575E-02 0.1817297E-01 0.3781905E-03 0.5063784E+00 -0.3211133E+01 0.3412262E-02 -0.2281281E-02 0.1130981E-02
140 1.770617 -1.749203 -1.787572 0.1190371E-01 0.5825130E-01 0.2275475E-02 0.7341391E+00 -0.1267278E+01 0.1149041E-01 -0.8417987E-02 0.3072418E-02
143 1.226106 2.180098 -1.243772 0.2799497E-01 0.1139525E+00 0.1900688E-01 0.1560832E+01 -0.8274632E+01 0.2640294E-01 -0.2431776E-01 0.2085179E-02
145 2.019328 2.028138 -2.043762 0.1252615E-01 0.5983886E-01 0.1993664E-02 0.7780233E+00 -0.1102247E+01 0.1191298E-01 -0.8866241E-02 0.3046737E-02
147 1.688955 -0.557678 -0.523028 0.8275549E-02 0.3176650E-01 0.8181689E-03 0.7344663E+00 -0.1464172E+01 0.6266559E-02 -0.4591493E-02 0.1675065E-02
149 1.693598 0.519332 0.567770 0.8330273E-02 0.3183738E-01 0.8255343E-03 0.7409255E+00 -0.1469088E+01 0.6289111E-02 -0.4618876E-02 0.1670235E-02
154 2.994012 -0.190308 0.181102 0.5128306E-02 0.2008821E-01 0.4081515E-03 0.5231527E+00 -0.1930802E+01 0.3785919E-02 -0.2549785E-02 0.1236134E-02
155 2.237993 -1.226192 1.269102 0.2480386E-01 0.9240984E-01 0.1282024E-01 0.1573115E+01 -0.1435872E+02 0.2145878E-01 -0.1981509E-01 0.1643684E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 134 1 13 2.465351 2.467207 31
2 174 1 24 1.984750 1.984913 23
3 110 1 26 2.010997 2.011162 24
4 141 1 33 2.023820 2.024092 27
5 138 1 39 2.029769 2.030047 27
6 122 1 41 1.800869 1.800872 23
7 103 2 14 2.414579 2.416176 27
8 132 2 21 1.986657 1.987070 27
9 125 2 28 1.878608 1.878914 25
10 111 2 36 1.978469 1.979041 25
11 104 2 37 1.888976 1.889387 25
12 123 2 42 1.754968 1.754983 24
13 126 3 15 2.415991 2.417529 31
14 127 3 23 1.921290 1.921734 27
15 114 3 25 1.879603 1.879896 24
16 142 3 34 1.965321 1.965877 28
17 144 3 40 1.948942 1.949476 26
18 131 3 43 1.755046 1.755055 27
19 107 4 16 2.407008 2.408888 27
20 130 4 22 1.894246 1.894594 28
21 146 4 27 2.035144 2.035481 25
22 108 4 35 1.878252 1.878620 24
23 115 4 38 1.938337 1.938890 25
24 175 4 44 1.755905 1.755916 21
25 153 5 13 2.420842 2.423186 27
26 163 5 18 2.076980 2.077190 26
27 124 5 28 2.061847 2.062041 26
28 164 5 29 1.975675 1.975968 23
29 177 5 39 1.948349 1.948613 23
30 148 5 45 1.798205 1.798216 23
31 151 6 15 2.386316 2.387959 27
32 178 6 20 1.866181 1.866453 22
33 158 6 27 1.893087 1.893545 26
34 169 6 31 1.990092 1.990643 23
35 157 6 40 1.995357 1.995936 25
36 152 6 46 1.755314 1.755325 24
37 66 7 16 2.428878 2.431012 29
38 73 7 19 2.030219 2.030424 27
39 96 7 25 2.057272 2.057483 25
40 98 7 32 1.948289 1.948579 24
41 97 7 38 2.011555 2.011919 27
42 67 7 47 1.796031 1.796042 24
43 94 8 14 2.450181 2.452198 27
44 74 8 17 1.958829 1.959018 26
45 82 8 26 1.932281 1.932488 26
46 63 8 30 2.101006 2.101314 29
47 78 8 37 2.087193 2.087492 25
48 57 8 48 1.797943 1.797951 24
49 54 9 14 2.416811 2.418505 28
50 69 9 19 1.897149 1.897488 25
51 173 9 23 1.989335 1.989740 23
52 65 9 30 1.883336 1.883730 27
53 86 9 36 1.960071 1.960648 26
54 172 9 49 1.754424 1.754435 21
55 55 10 16 2.458552 2.460493 29
56 80 10 17 1.971996 1.972172 25
57 88 10 24 1.959536 1.959725 24
58 71 10 32 2.028728 2.029014 26
59 90 10 35 2.106479 2.106781 27
60 171 10 50 1.799247 1.799252 22
61 150 11 13 2.425312 2.427256 27
62 162 11 20 2.086207 2.086425 26
63 159 11 22 2.039881 2.040084 25
64 165 11 29 1.983749 1.984055 23
65 156 11 33 1.949913 1.950206 24
66 167 11 51 1.798247 1.798256 23
67 161 12 15 2.402152 2.403877 27
68 179 12 18 1.871880 1.872163 22
69 170 12 21 1.923007 1.923397 23
70 168 12 31 1.953655 1.954177 23
71 160 12 34 1.977205 1.977751 24
72 166 12 52 1.754958 1.754968 22
73 176 13 53 1.697230 1.697232 22
74 118 14 53 1.708617 1.708623 22
75 136 15 53 1.716079 1.716081 22
76 120 16 53 1.702788 1.702792 23
77 119 21 23 3.207503 3.210765 35

Timing

Factor
Cpu 198212.52
System 517.39
Elapsed 199639.15


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