GENERAL INFO

Title: /AsTaW As01Ta05W06O39-3H-iso-2016050
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114951
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta5W6
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 0.55
System 0.03
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.04
Elapsed 2.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -367.9578 eV
Kinetic Energy 422.1337 eV
Coulomb (Steric+OrbInt) Energy -2.8548 eV
XC Energy -431.4597 eV
Solvation -95.7054 eV
Total Bonding Energy -475.8441 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060864
Orthogonalized Fragments: 0.00041412969268
SCF: 0.00030580255583

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
3.41634364 -4.87906843 -3.71576229 7.02022806

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.11258720 -14.45783129 30.52034537 20.85445858 17.82104130 -0.74187138

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.332555 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.788 233.284 324.626
Internal Energy (kcal.mol-1): 0.889 0.889 137.617 139.394
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.377 228.338
G (kJ.mol-1 // kcal.mol-1) -45731.2 // -10930

QTAIM

Geometry in the CP search

Atom x y z
W 0.077577 -2.551626 2.562923
W 2.523081 -2.610566 0.036150
W 2.544318 2.576633 -0.112901
W -2.558331 2.595583 0.156551
W -2.694007 -0.083694 -2.514761
W 2.570894 -0.115535 2.556720
As -0.082736 -0.022308 -0.034487
Ta 0.117467 2.462628 -2.600332
Ta -0.117866 2.561889 2.618780
Ta -2.641074 -2.551561 -0.086776
Ta -2.608335 0.129636 2.627331
Ta 2.683754 0.084926 -2.610925
O 0.924330 -1.005121 0.955761
O -1.120644 -0.958892 -0.984389
O 0.967031 0.920381 -1.004026
O -0.997849 0.995361 1.006550
O -3.098773 -1.203184 1.254173
O 3.123709 -1.209187 -1.089913
O -3.091849 1.158664 -1.105331
O 3.027466 1.162451 1.179796
O 1.490999 -1.376941 -3.221020
O 1.207881 1.149437 3.064985
O -1.261156 1.058217 -3.044933
O -1.145217 -1.199240 3.097841
O -1.205780 2.954120 -1.138008
O -1.143119 -3.071231 1.215934
O 1.173618 3.015690 1.124942
O 1.250283 -3.142837 -1.129343
O 3.403084 -1.499017 1.561317
O -3.581405 -1.491365 -1.513164
O 3.479176 1.546574 -1.433699
O -3.482780 1.588205 1.523079
O 1.511086 -1.488395 3.445305
O 1.561991 1.450021 -3.510013
O -1.545325 1.566964 3.532719
O -1.916307 -1.566360 -3.565848
O -1.554330 -3.545833 -1.528846
O -1.563866 3.501598 1.506787
O 1.539684 -3.402426 1.576796
O 1.549163 3.424155 -1.518147
O -0.169182 -3.774045 3.801711
O 4.057048 -0.098780 -3.756760
O -0.239719 3.725339 -3.828790
O 0.258581 3.851998 3.816369
O 3.797845 -3.819371 -0.135345
O 3.753414 3.799290 0.250114
O -3.771091 3.808922 -0.227555
O -3.886236 -3.817740 0.209051
O -3.941295 0.368031 -3.667251
O -3.859205 -0.175488 3.884818
O 3.799007 0.196737 3.773066
H -1.672978 -2.304392 -2.938144
H -0.590390 -3.348766 -1.385732
H 1.224556 -2.010550 -2.500828

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 80
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.077577 -2.551626 2.562923 0.4361414E+07
2 2.523081 -2.610566 0.036150 0.4361415E+07
3 2.544318 2.576633 -0.112901 0.4361415E+07
4 -2.558331 2.595583 0.156551 0.4361415E+07
5 -2.694007 -0.083694 -2.514761 0.4361415E+07
6 2.570894 -0.115535 2.556720 0.4361415E+07
7 -0.082736 -0.022308 -0.034487 0.4276086E+05
8 0.117467 2.462628 -2.600332 0.3882646E+07
9 -0.117866 2.561889 2.618780 0.3882647E+07
10 -2.641074 -2.551561 -0.086776 0.3882647E+07
11 -2.608335 0.129636 2.627331 0.3882647E+07
12 2.683754 0.084926 -2.610925 0.3882647E+07
13 0.924330 -1.005121 0.955761 0.3190337E+03
14 -1.120644 -0.958892 -0.984389 0.3190576E+03
15 0.967031 0.920381 -1.004026 0.3190051E+03
16 -0.997849 0.995361 1.006550 0.3189865E+03
17 -3.098773 -1.203184 1.254173 0.3188259E+03
18 3.123709 -1.209187 -1.089913 0.3188429E+03
19 -3.091849 1.158664 -1.105331 0.3188676E+03
20 3.027466 1.162451 1.179796 0.3188487E+03
21 1.490999 -1.376941 -3.221020 0.3186401E+03
22 1.207881 1.149437 3.064985 0.3188430E+03
23 -1.261156 1.058217 -3.044933 0.3188524E+03
24 -1.145217 -1.199240 3.097841 0.3188531E+03
25 -1.205780 2.954120 -1.138008 0.3188581E+03
26 -1.143119 -3.071231 1.215934 0.3188605E+03
27 1.173618 3.015690 1.124942 0.3188637E+03
28 1.250283 -3.142837 -1.129343 0.3191279E+03
29 3.403084 -1.499017 1.561317 0.3189539E+03
30 -3.581405 -1.491365 -1.513164 0.3188883E+03
31 3.479176 1.546574 -1.433699 0.3189052E+03
32 -3.482780 1.588205 1.523079 0.3188938E+03
33 1.511086 -1.488395 3.445305 0.3189118E+03
34 1.561991 1.450021 -3.510013 0.3188517E+03
35 -1.545325 1.566964 3.532719 0.3188626E+03
36 -1.916307 -1.566360 -3.565848 0.3186970E+03
37 -1.554330 -3.545833 -1.528846 0.3186559E+03
38 -1.563866 3.501598 1.506787 0.3189057E+03
39 1.539684 -3.402426 1.576796 0.3189104E+03
40 1.549163 3.424155 -1.518147 0.3188943E+03
41 -0.169182 -3.774045 3.801711 0.3192200E+03
42 4.057048 -0.098780 -3.756760 0.3190893E+03
43 -0.239719 3.725339 -3.828790 0.3191022E+03
44 0.258581 3.851998 3.816369 0.3190917E+03
45 3.797845 -3.819371 -0.135345 0.3191886E+03
46 3.753414 3.799290 0.250114 0.3192161E+03
47 -3.771091 3.808922 -0.227555 0.3192183E+03
48 -3.886236 -3.817740 0.209051 0.3190913E+03
49 -3.941295 0.368031 -3.667251 0.3192216E+03
50 -3.859205 -0.175488 3.884818 0.3190901E+03
51 3.799007 0.196737 3.773066 0.3192215E+03
52 -1.672978 -2.304392 -2.938144 0.4421888E+00
53 -0.590390 -3.348766 -1.385732 0.4480813E+00
54 1.224556 -2.010550 -2.500828 0.4445293E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.320280 -1.369318 -1.062205 0.2761741E-01 0.1079009E+00 0.1522024E-01 0.1611486E+01 -0.3151282E+01 0.2522851E-01 -0.2348180E-01 0.1746708E-02
60 -2.280051 -2.193667 -2.056275 0.1172597E-01 0.4797014E-01 0.1603662E-02 0.8694076E+00 -0.1307752E+01 0.9732757E-02 -0.7472979E-02 0.2259778E-02
65 -3.017272 0.114230 0.191824 0.5021341E-02 0.1972753E-01 0.4511322E-03 0.5143278E+00 -0.3405683E+01 0.3710689E-02 -0.2489495E-02 0.1221193E-02
68 -0.590646 -0.531905 1.705869 0.7981132E-02 0.3037219E-01 0.7232221E-03 0.7231769E+00 -0.1425170E+01 0.5977218E-02 -0.4361388E-02 0.1615830E-02
70 1.664764 0.511303 0.532743 0.7604339E-02 0.2964657E-01 0.6760292E-03 0.6835042E+00 -0.1405224E+01 0.5785410E-02 -0.4159177E-02 0.1626233E-02
71 -0.641314 -1.686737 0.523589 0.8298297E-02 0.3123183E-01 0.7962260E-03 0.7504654E+00 -0.1472416E+01 0.6181906E-02 -0.4555853E-02 0.1626052E-02
75 -1.751530 -0.519190 0.621141 0.8359940E-02 0.3065475E-01 0.7740215E-03 0.7740827E+00 -0.1483852E+01 0.6097846E-02 -0.4532005E-02 0.1565841E-02
77 -0.586987 0.550817 -1.679820 0.8798485E-02 0.3351592E-01 0.9325278E-03 0.7709776E+00 -0.1492996E+01 0.6662655E-02 -0.4946329E-02 0.1716326E-02
80 -1.786980 -1.794765 1.818456 0.1146253E-01 0.5405475E-01 0.1949018E-02 0.7428711E+00 -0.1258017E+01 0.1068228E-01 -0.7850871E-02 0.2831408E-02
87 -1.554150 -1.963345 -1.953527 0.1117488E-01 0.4881130E-01 0.1728964E-02 0.7885528E+00 -0.1332306E+01 0.9738980E-02 -0.7275133E-02 0.2463846E-02
88 1.703532 -0.560982 -0.542759 0.7544404E-02 0.2924712E-01 0.6560705E-03 0.6837619E+00 -0.1402966E+01 0.5707773E-02 -0.4103766E-02 0.1604007E-02
89 0.521071 0.521679 1.699598 0.7631134E-02 0.2927304E-01 0.6606398E-03 0.6962960E+00 -0.1408561E+01 0.5728119E-02 -0.4137978E-02 0.1590141E-02
90 -0.158643 0.159742 3.012874 0.5041925E-02 0.1961010E-01 0.4298290E-03 0.5209475E+00 -0.2652257E+01 0.3694010E-02 -0.2485495E-02 0.1208515E-02
92 -1.748143 0.591228 -0.474024 0.9096691E-02 0.3526308E-01 0.1011411E-02 0.7746377E+00 -0.1467907E+01 0.7015352E-02 -0.5214933E-02 0.1800419E-02
93 2.144812 -1.381710 1.086072 0.2557973E-01 0.9964269E-01 0.1346729E-01 0.1535775E+01 -0.3807126E+01 0.2298331E-01 -0.2105595E-01 0.1927359E-02
96 -0.004132 -3.072386 -0.013167 0.4951544E-02 0.1880355E-01 0.4503735E-03 0.5271583E+00 -0.6187441E+01 0.3546943E-02 -0.2392999E-02 0.1153944E-02
97 -1.814921 1.706192 -1.761989 0.1175100E-01 0.5715230E-01 0.2176735E-02 0.7323255E+00 -0.1256673E+01 0.1126930E-01 -0.8250533E-02 0.3018772E-02
99 -0.562035 1.615379 -0.566876 0.9164641E-02 0.3458956E-01 0.1017374E-02 0.7995775E+00 -0.1523798E+01 0.6917303E-02 -0.5187216E-02 0.1730087E-02
100 2.198857 0.990921 -1.438002 0.2390807E-01 0.9015556E-01 0.9894267E-02 0.1516567E+01 -0.2515564E+01 0.2072288E-01 -0.1890688E-01 0.1816006E-02
101 0.347733 -1.812345 -0.732707 0.6018414E-02 0.2271412E-01 0.5379616E-03 0.6041164E+00 -0.2006018E+01 0.4357436E-02 -0.3036342E-02 0.1321095E-02
102 -1.076173 2.219915 1.434515 0.2561452E-01 0.9722897E-01 0.1166564E-01 0.1577470E+01 -0.2579129E+01 0.2259549E-01 -0.2088373E-01 0.1711756E-02
104 1.763400 1.769302 1.780547 0.1193296E-01 0.5810516E-01 0.2244986E-02 0.7390013E+00 -0.1249188E+01 0.1147335E-01 -0.8420412E-02 0.3052939E-02
105 1.133857 2.149336 -1.350175 0.2600417E-01 0.9957923E-01 0.1395636E-01 0.1579487E+01 -0.4831787E+01 0.2315004E-01 -0.2140528E-01 0.1744764E-02
107 -0.187119 2.908223 0.179400 0.5384888E-02 0.2160901E-01 0.5172158E-03 0.5275610E+00 -0.2677297E+01 0.4076505E-02 -0.2750757E-02 0.1325748E-02
110 -1.378366 1.134299 2.237106 0.2510622E-01 0.9254538E-01 0.1213919E-01 0.1602854E+01 -0.5033655E+01 0.2160493E-01 -0.2007351E-01 0.1531418E-02
114 -0.042561 -2.161540 -1.075416 0.6353460E-02 0.2416109E-01 0.7479907E-03 0.6216039E+00 -0.4690078E+01 0.4652625E-02 -0.3264977E-02 0.1387648E-02
116 0.157484 2.907586 -0.187339 0.5381518E-02 0.2153626E-01 0.5178362E-03 0.5287912E+00 -0.2694328E+01 0.4063884E-02 -0.2743704E-02 0.1320181E-02
118 0.479406 -0.913694 -1.826497 0.4151097E-02 0.1575316E-01 0.2471265E-03 0.4690116E+00 -0.1875086E+01 0.2933377E-02 -0.1928465E-02 0.1004913E-02
125 0.516991 1.663048 0.509212 0.8120793E-02 0.3135705E-01 0.7836690E-03 0.7210112E+00 -0.1445160E+01 0.6168208E-02 -0.4497153E-02 0.1671055E-02
128 1.460573 0.967266 -2.207043 0.2488775E-01 0.9247115E-01 0.1092648E-01 0.1580944E+01 -0.2870998E+01 0.2150318E-01 -0.1988857E-01 0.1614609E-02
131 0.336629 -1.518493 -1.752324 0.4238498E-02 0.1627557E-01 0.2861611E-03 0.4699990E+00 -0.2334257E+01 0.3031324E-02 -0.1993756E-02 0.1037568E-02
132 2.033846 -2.029265 2.064428 0.1238055E-01 0.5913833E-01 0.2042250E-02 0.7720474E+00 -0.1146741E+01 0.1175879E-01 -0.8732994E-02 0.3025795E-02
137 3.034337 0.159556 -0.144185 0.5245197E-02 0.2117968E-01 0.4874296E-03 0.5151852E+00 -0.2327417E+01 0.3984592E-02 -0.2674262E-02 0.1310330E-02
142 1.348350 -2.184303 1.085965 0.2797849E-01 0.1110509E+00 0.1720278E-01 0.1600043E+01 -0.4526890E+01 0.2591207E-01 -0.2406142E-01 0.1850650E-02
143 1.270709 -1.156871 2.171092 0.2649056E-01 0.1052772E+00 0.1578549E-01 0.1540863E+01 -0.5637512E+01 0.2430528E-01 -0.2229125E-01 0.2014029E-02
150 1.953143 -1.875024 -1.771807 0.1329959E-01 0.6049329E-01 0.2802719E-02 0.8504254E+00 -0.1402814E+01 0.1222576E-01 -0.9328193E-02 0.2897564E-02
162 -2.213346 1.069862 1.455546 0.2574684E-01 0.9805108E-01 0.1186814E-01 0.1577735E+01 -0.2591546E+01 0.2278762E-01 -0.2106248E-01 0.1725146E-02
170 -0.260012 -1.342767 -2.628806 0.2876869E-02 0.1077841E-01 0.8576853E-04 0.3720420E+00 -0.1330232E+01 0.1963485E-02 -0.1232369E-02 0.7311163E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 0.294768 -1.261506 -1.915226 0.4307015E-02 0.1652672E-01 0.3750493E-03 0.4753941E+00 0.8049943E+00 0.3081816E-02 -0.2031952E-02 0.1049864E-02
57 -1.833597 2.772442 -0.533410 0.1539912E+00 0.6355430E+00 0.1318787E+01 0.4796910E+01 0.1099419E-01 0.2329506E+00 -0.3070155E+00 -0.7406485E-01
59 -3.125732 -1.984159 -0.843151 0.1190521E+00 0.4838823E+00 0.7676051E+00 0.4103005E+01 0.2558930E-01 0.1633709E+00 -0.2057711E+00 -0.4240028E-01
61 -3.212767 3.250302 -0.049866 0.2308888E+00 0.8527675E+00 0.2874518E+01 0.7021891E+01 0.3396488E-02 0.3916296E+00 -0.5700673E+00 -0.1784377E+00
62 -3.149159 -0.834003 -1.972162 0.1446488E+00 0.5578311E+00 0.1083299E+01 0.4923816E+01 0.1941747E-01 0.2074159E+00 -0.2753741E+00 -0.6795814E-01
63 -1.651491 -2.717201 -2.445232 0.3184792E-01 0.9082056E-01 0.3632652E-01 0.2427900E+01 0.3233698E-01 0.2432439E-01 -0.2594365E-01 -0.1619253E-02
64 -1.765901 0.547441 1.778696 0.4096846E-01 0.1731964E+00 0.7155582E-01 0.1937122E+01 0.1746233E-01 0.4284534E-01 -0.4239159E-01 0.4537571E-03
67 -3.367003 0.158935 -3.136793 0.2311743E+00 0.8599482E+00 0.2900032E+01 0.6977611E+01 0.4474511E-02 0.3933407E+00 -0.5716943E+00 -0.1783536E+00
69 -1.838645 -1.713155 -0.516589 0.4762054E-01 0.2020312E+00 0.1026748E+00 0.2133955E+01 0.1589648E-01 0.5163543E-01 -0.5276306E-01 -0.1127628E-02
73 -3.058269 0.899847 2.036137 0.1139976E+00 0.4633720E+00 0.6971835E+00 0.3985743E+01 0.1145653E-01 0.1541821E+00 -0.1925212E+00 -0.3833908E-01
74 -3.280186 -0.033340 3.302716 0.2072684E+00 0.7798617E+00 0.2314131E+01 0.6414323E+01 0.5891832E-02 0.3384055E+00 -0.4818456E+00 -0.1434401E+00
76 -2.890242 0.578899 -1.760945 0.1473538E+00 0.6223223E+00 0.1230307E+01 0.4551978E+01 0.1607561E-01 0.2217536E+00 -0.2879266E+00 -0.6617304E-01
78 -1.871157 -0.507463 -1.709259 0.5027697E-01 0.2001863E+00 0.1024573E+00 0.2357548E+01 0.3149935E-01 0.5302893E-01 -0.5601128E-01 -0.2982345E-02
79 -2.874757 -1.831748 0.625764 0.1343755E+00 0.5693419E+00 0.1035759E+01 0.4266842E+01 0.1282084E-01 0.1961108E+00 -0.2498862E+00 -0.5377534E-01
81 -1.745771 1.758278 0.570148 0.4754583E-01 0.1894658E+00 0.8847708E-01 0.2269532E+01 0.1722194E-01 0.4949426E-01 -0.5162206E-01 -0.2127797E-02
82 -2.275359 -0.878124 -3.049054 0.1351454E+00 0.5004477E+00 0.9131141E+00 0.4900682E+01 0.1078227E+00 0.1855969E+00 -0.2460819E+00 -0.6048500E-01
83 -0.209721 -1.466250 -3.370912 0.3866056E-02 0.1332618E-01 0.3222414E-03 0.4924412E+00 0.1210893E+00 0.2494462E-02 -0.1657378E-02 0.8370834E-03
84 -2.826911 1.829027 -0.511722 0.1252592E+00 0.5205155E+00 0.8510351E+00 0.4151410E+01 0.1419535E-01 0.1767890E+00 -0.2234491E+00 -0.4666010E-01
86 -1.832468 -0.573332 2.865175 0.1096137E+00 0.4699702E+00 0.6774044E+00 0.3681159E+01 0.2013124E-01 0.1504131E+00 -0.1833338E+00 -0.3292060E-01
91 -1.925415 0.524252 -2.784798 0.1534479E+00 0.6349163E+00 0.1316181E+01 0.4773440E+01 0.4200264E-02 0.2321000E+00 -0.3054710E+00 -0.7337094E-01
94 -2.052142 -3.064341 -0.837628 0.1084504E+00 0.4207517E+00 0.6005507E+00 0.4039297E+01 0.8135566E-01 0.1409395E+00 -0.1766911E+00 -0.3575157E-01
95 -1.848128 -2.814816 0.602280 0.1040043E+00 0.4489961E+00 0.6084009E+00 0.3530119E+01 0.2448804E-01 0.1408748E+00 -0.1695005E+00 -0.2862573E-01
103 -0.880466 3.045749 2.023827 0.1068045E+00 0.4406860E+00 0.6131899E+00 0.3759526E+01 0.8744332E-02 0.1424798E+00 -0.1747880E+00 -0.3230827E-01
106 0.047381 -3.281012 -1.296273 0.2930559E-01 0.9428918E-01 0.3518963E-01 0.2035801E+01 0.6261378E-02 0.2371295E-01 -0.2385360E-01 -0.1406531E-03
108 -0.522373 0.469005 0.465819 0.1771869E+00 0.4634123E+00 0.1166727E+01 0.8311863E+01 0.4704833E-02 0.2377278E+00 -0.3596026E+00 -0.1218748E+00
112 -0.575050 -2.814627 1.840228 0.1604436E+00 0.6568142E+00 0.1430910E+01 0.4970211E+01 0.1234946E-01 0.2454901E+00 -0.3267766E+00 -0.8128652E-01
113 0.489081 -1.743665 1.724678 0.4807719E-01 0.1910169E+00 0.9120910E-01 0.2293189E+01 0.1483197E-01 0.5008773E-01 -0.5242123E-01 -0.2333504E-02
115 -0.582769 2.711656 -1.824123 0.1094914E+00 0.4749218E+00 0.6814064E+00 0.3636002E+01 0.1531964E-01 0.1511043E+00 -0.1834782E+00 -0.3237387E-01
117 -0.017426 2.909658 -0.001677 0.5424336E-02 0.2122877E-01 0.6223687E-03 0.5435830E+00 0.2871864E+01 0.4018946E-02 -0.2730698E-02 0.1288248E-02
119 -0.587974 -0.471847 -0.492356 0.1892014E+00 0.5130909E+00 0.1381244E+01 0.8374509E+01 0.1895822E-01 0.2645520E+00 -0.4008313E+00 -0.1362793E+00
120 0.400222 -0.495976 0.442648 0.1772645E+00 0.4566019E+00 0.1158628E+01 0.8441995E+01 0.3306106E-02 0.2367099E+00 -0.3592694E+00 -0.1225595E+00
122 0.045883 -2.075998 -1.043262 0.6362552E-02 0.2399232E-01 0.8353280E-03 0.6274701E+00 0.3647778E+01 0.4625990E-02 -0.3253899E-02 0.1372091E-02
123 1.994515 -3.011643 0.854702 0.1270133E+00 0.4940397E+00 0.8247345E+00 0.4476443E+01 0.2592544E-01 0.1744875E+00 -0.2254650E+00 -0.5097755E-01
124 -0.054419 -3.211313 3.231352 0.2309638E+00 0.8535558E+00 0.2879327E+01 0.7019205E+01 0.1681517E-02 0.3918961E+00 -0.5704032E+00 -0.1785071E+00
126 0.526204 1.652053 -1.761760 0.4833430E-01 0.2054587E+00 0.1062492E+00 0.2151036E+01 0.1795775E-01 0.5265767E-01 -0.5395065E-01 -0.1292983E-02
129 0.585965 1.810415 2.843308 0.1227246E+00 0.5255407E+00 0.8651798E+00 0.3973986E+01 0.1331183E-01 0.1746106E+00 -0.2178360E+00 -0.4322542E-01
130 0.838326 -1.978389 3.012719 0.1269385E+00 0.4991001E+00 0.8264494E+00 0.4426712E+01 0.3568056E-01 0.1752405E+00 -0.2257060E+00 -0.5046551E-01
133 0.566047 2.792140 1.825963 0.1112434E+00 0.4835953E+00 0.7097419E+00 0.3666529E+01 0.1753552E-01 0.1544791E+00 -0.1880593E+00 -0.3358023E-01
134 0.873388 2.958278 -2.019905 0.1113245E+00 0.4563656E+00 0.6662503E+00 0.3890017E+01 0.1848144E-01 0.1500305E+00 -0.1859696E+00 -0.3593912E-01
135 0.083386 3.254726 3.261909 0.2069836E+00 0.7827902E+00 0.2315721E+01 0.6375696E+01 0.3548577E-02 0.3384164E+00 -0.4811352E+00 -0.1427188E+00
136 2.004194 3.012623 -0.861641 0.1526339E+00 0.5884506E+00 0.1218875E+01 0.5104909E+01 0.2842497E-01 0.2232412E+00 -0.2993698E+00 -0.7612856E-01
138 1.721146 1.715728 -0.548933 0.4078235E-01 0.1603425E+00 0.6028375E-01 0.2076593E+01 0.1823139E-01 0.4059735E-01 -0.4110906E-01 -0.5117153E-03
139 0.883065 1.917073 -3.070948 0.1274506E+00 0.5171272E+00 0.8791407E+00 0.4301161E+01 0.1865070E-01 0.1788648E+00 -0.2284479E+00 -0.4958304E-01
140 1.259746 -2.388658 -2.028622 0.3785279E-01 0.1133937E+00 0.5790707E-01 0.2593307E+01 0.1596230E-01 0.3115165E-01 -0.3395487E-01 -0.2803222E-02
141 0.854868 -2.986054 2.028330 0.1380656E+00 0.5448917E+00 0.9972277E+00 0.4664216E+01 0.4706439E-01 0.1967108E+00 -0.2571987E+00 -0.6048788E-01
144 1.691441 -1.774705 0.487204 0.4175631E-01 0.1628546E+00 0.6388958E-01 0.2126589E+01 0.1459596E-01 0.4157262E-01 -0.4243160E-01 -0.8589813E-03
145 1.714133 -0.550604 1.723445 0.4004453E-01 0.1568413E+00 0.5746014E-01 0.2059325E+01 0.2260355E-01 0.3959801E-01 -0.3998570E-01 -0.3876902E-03
146 1.840382 0.557452 2.813651 0.1456225E+00 0.6066669E+00 0.1178991E+01 0.4578363E+01 0.1042377E-01 0.2168420E+00 -0.2820173E+00 -0.6517530E-01
147 1.784739 0.486073 -1.774284 0.3586239E-01 0.1503740E+00 0.5179000E-01 0.1787196E+01 0.3337379E-01 0.3626017E-01 -0.3492683E-01 0.1333338E-02
148 2.081056 0.808068 -3.076341 0.1283683E+00 0.5162727E+00 0.8893735E+00 0.4360107E+01 0.5162888E-02 0.1798373E+00 -0.2306064E+00 -0.5076911E-01
149 1.834296 -2.891268 -0.587586 0.2035263E+00 0.7895067E+00 0.2274655E+01 0.6146460E+01 0.4311277E-02 0.3337791E+00 -0.4701815E+00 -0.1364024E+00
151 2.971554 -2.015904 0.840582 0.1014430E+00 0.4017017E+00 0.5061341E+00 0.3785122E+01 0.4603784E-02 0.1303040E+00 -0.1601826E+00 -0.2987861E-01
152 2.051488 -0.696551 -2.910147 0.1301400E+00 0.5129332E+00 0.9122213E+00 0.4489906E+01 0.1094235E+00 0.1814481E+00 -0.2346629E+00 -0.5321481E-01
153 1.996621 -0.844641 3.012806 0.1413497E+00 0.5500231E+00 0.1039497E+01 0.4805337E+01 0.3736352E-01 0.2017974E+00 -0.2660891E+00 -0.6429166E-01
154 2.904254 -0.601349 -1.806230 0.1062192E+00 0.4541380E+00 0.6292316E+00 0.3614904E+01 0.3068389E-01 0.1440924E+00 -0.1746503E+00 -0.3055789E-01
155 2.796412 0.566180 1.820864 0.1428132E+00 0.5930717E+00 0.1128225E+01 0.4533704E+01 0.1520172E-01 0.2108791E+00 -0.2734903E+00 -0.6261117E-01
156 3.210625 -3.263129 -0.055818 0.2267470E+00 0.8319468E+00 0.2752527E+01 0.6983722E+01 0.7358066E-02 0.3807447E+00 -0.5535027E+00 -0.1727580E+00
157 3.233850 0.052260 3.213355 0.2318550E+00 0.8461466E+00 0.2876601E+01 0.7126261E+01 0.4141158E-02 0.3922687E+00 -0.5730007E+00 -0.1807320E+00
158 3.092291 0.856531 -1.981359 0.1104358E+00 0.4615844E+00 0.6685176E+00 0.3794999E+01 0.8647824E-02 0.1499187E+00 -0.1844414E+00 -0.3452265E-01
159 2.998820 -0.854582 2.015210 0.1610888E+00 0.6387002E+00 0.1401329E+01 0.5145467E+01 0.5242550E-01 0.2433838E+00 -0.3270926E+00 -0.8370877E-01
160 3.421514 -0.013203 -3.226730 0.2083618E+00 0.7765063E+00 0.2323631E+01 0.6498776E+01 0.4799013E-02 0.3396819E+00 -0.4852372E+00 -0.1455553E+00
161 3.197029 3.236624 0.082301 0.2313592E+00 0.8446742E+00 0.2862189E+01 0.7113256E+01 0.4828962E-02 0.3911284E+00 -0.5710882E+00 -0.1799598E+00
163 -3.309859 -3.231610 0.070580 0.2067884E+00 0.7868994E+00 0.2324696E+01 0.6332436E+01 0.3702396E-02 0.3387745E+00 -0.4808241E+00 -0.1420496E+00
164 -3.035353 2.047038 0.883079 0.1473649E+00 0.5757880E+00 0.1137020E+01 0.4920478E+01 0.3135876E-01 0.2140127E+00 -0.2840783E+00 -0.7006566E-01
165 -2.859414 -0.577248 1.894815 0.1278048E+00 0.5450240E+00 0.9357608E+00 0.4099928E+01 0.1971347E-01 0.1839439E+00 -0.2316319E+00 -0.4768795E-01
166 -2.018606 3.063785 0.877528 0.1576596E+00 0.6120270E+00 0.1315307E+01 0.5180556E+01 0.3689898E-01 0.2341145E+00 -0.3152223E+00 -0.8110777E-01
168 -1.728168 -2.137100 -3.078868 0.3171027E+00 -0.1580889E+01 0.5468991E+01 -0.6427544E+01 0.3677177E-02 0.1599032E+00 -0.7150287E+00 -0.5551254E+00
169 -2.036716 0.890084 3.095755 0.1215507E+00 0.4983722E+00 0.8012665E+00 0.4124032E+01 0.5267400E-02 0.1686997E+00 -0.2128062E+00 -0.4410660E-01
171 -0.876004 2.025913 3.092898 0.1342749E+00 0.5422436E+00 0.9814675E+00 0.4474489E+01 0.1336878E-01 0.1914682E+00 -0.2473756E+00 -0.5590733E-01
172 -0.574440 -1.825411 2.834773 0.1563060E+00 0.6466613E+00 0.1364141E+01 0.4833135E+01 0.9495246E-02 0.2380019E+00 -0.3143386E+00 -0.7633662E-01
173 -0.544851 1.739541 1.773567 0.4366908E-01 0.1865216E+00 0.8447876E-01 0.2000663E+01 0.2163448E-01 0.4663557E-01 -0.4664072E-01 -0.5154261E-05
174 -0.612345 1.716549 -2.824316 0.1135315E+00 0.4890337E+00 0.7327655E+00 0.3750897E+01 0.1771262E-01 0.1579354E+00 -0.1936124E+00 -0.3567698E-01
175 -0.073157 3.140977 -3.260141 0.2083654E+00 0.7921169E+00 0.2359253E+01 0.6370885E+01 0.3488319E-02 0.3422897E+00 -0.4865502E+00 -0.1442605E+00
176 3.027593 2.015597 -0.816096 0.1527022E+00 0.6029129E+00 0.1243840E+01 0.4986175E+01 0.2550148E-01 0.2257450E+00 -0.3007618E+00 -0.7501681E-01
177 0.421736 0.433135 -0.501076 0.1803323E+00 0.4756677E+00 0.1224335E+01 0.8338709E+01 0.4554276E-02 0.2445469E+00 -0.3701769E+00 -0.1256300E+00
179 1.284724 -1.866650 -2.663047 0.3186588E+00 -0.1590080E+01 0.5553442E+01 -0.6442743E+01 0.2780434E-02 0.1618398E+00 -0.7211996E+00 -0.5593598E+00
180 1.809196 2.796381 0.548197 0.1569452E+00 0.6529856E+00 0.1387369E+01 0.4818994E+01 0.1129557E-01 0.2399449E+00 -0.3166433E+00 -0.7669845E-01
181 2.784743 1.822976 0.573332 0.1283206E+00 0.5314858E+00 0.8934252E+00 0.4232679E+01 0.1044943E-01 0.1823147E+00 -0.2317579E+00 -0.4944322E-01
182 2.831684 -1.858441 -0.564536 0.1585603E+00 0.6443688E+00 0.1389398E+01 0.4967478E+01 0.1389700E-01 0.2407651E+00 -0.3204381E+00 -0.7967293E-01
183 -0.808364 -3.391872 -1.417381 0.3226880E+00 -0.1632388E+01 0.5681030E+01 -0.6408571E+01 0.1255095E-02 0.1638218E+00 -0.7357406E+00 -0.5719188E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 0.905466 -1.191073 -1.339487 0.3578670E-02 0.1359960E-01 0.9211668E-04 0.4242511E+00 -0.5675830E+00 0.2507003E-02 -0.1614104E-02 0.8928984E-03
66 -1.169254 -1.119308 1.167478 0.4947488E-02 0.1832323E-01 0.1226162E-03 0.5402389E+00 -0.1955750E+00 0.3466326E-02 -0.2351845E-02 0.1114480E-02
72 -2.445977 0.042206 0.118959 0.4443715E-02 0.1790782E-01 0.1554148E-03 0.4621832E+00 -0.2664850E+00 0.3329499E-02 -0.2182043E-02 0.1147456E-02
85 -0.090537 -2.362262 -0.155226 0.3807806E-02 0.1507581E-01 0.9411011E-04 0.4244148E+00 -0.3960694E+00 0.2779235E-02 -0.1789517E-02 0.9897176E-03
98 -1.191542 1.095350 -1.140293 0.5382876E-02 0.2069233E-01 0.1567084E-03 0.5505893E+00 -0.2490754E+00 0.3923429E-02 -0.2673775E-02 0.1249654E-02
109 0.015425 2.292822 -0.016775 0.4613198E-02 0.1864247E-01 0.1607862E-03 0.4725485E+00 -0.2851841E+00 0.3474140E-02 -0.2287662E-02 0.1186478E-02
111 -0.010286 0.005384 2.354103 0.4233995E-02 0.1695266E-01 0.1271405E-03 0.4504287E+00 -0.2568812E+00 0.3143608E-02 -0.2049052E-02 0.1094556E-02
121 2.309711 -0.017184 0.006828 0.4182912E-02 0.1705406E-01 0.1233456E-03 0.4387831E+00 -0.3091627E+00 0.3154136E-02 -0.2044757E-02 0.1109378E-02
127 1.092067 1.078866 1.115097 0.4595945E-02 0.1771648E-01 0.1146275E-03 0.4941518E+00 -0.1132941E+00 0.3317524E-02 -0.2205926E-02 0.1111597E-02
167 -1.928079 -1.937123 -1.894127 0.1061303E-01 0.4554776E-01 0.8081827E-03 0.7754339E+00 -0.5818918E+00 0.9062930E-02 -0.6738920E-02 0.2324010E-02
178 1.899369 -1.899024 1.921381 0.1221539E-01 0.5769518E-01 0.1392548E-02 0.7738426E+00 -0.7414910E+00 0.1147616E-01 -0.8528515E-02 0.2947641E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.385716 2.387478 30
2 172 1 24 1.900082 1.900407 25
3 112 1 26 1.890626 1.890947 26
4 130 1 33 1.990982 1.991539 27
5 141 1 39 1.958076 1.958658 25
6 124 1 41 1.757781 1.757790 23
7 120 2 13 1.720667 1.720682 24
8 119 2 14 1.690194 1.690242 23
9 177 2 15 1.711923 1.711941 21
10 108 2 16 1.719547 1.719553 22
11 126 3 15 2.376653 2.378662 28
12 174 3 23 2.017583 2.017859 25
13 115 3 25 2.032470 2.032684 30
14 139 3 34 1.984829 1.985146 25
15 134 3 40 2.036029 2.036319 26
16 175 3 43 1.797534 1.797543 23
17 173 4 16 2.414056 2.416240 27
18 129 4 22 1.987895 1.988162 25
19 133 4 27 2.026183 2.026376 25
20 171 4 35 1.965401 1.965684 25
21 103 4 38 2.051949 2.052231 27
22 135 4 44 1.800087 1.800091 25
23 144 5 13 2.445228 2.446698 29
24 182 5 18 1.895425 1.895696 25
25 149 5 28 1.806018 1.806136 25
26 151 5 29 2.082325 2.082774 28
27 123 5 39 1.991909 1.992465 25
28 156 5 45 1.765119 1.765144 24
29 138 6 15 2.454610 2.456209 29
30 181 6 20 1.975957 1.976353 27
31 180 6 27 1.898380 1.898738 25
32 176 6 31 1.918199 1.918725 25
33 136 6 40 1.919204 1.919673 27
34 161 6 46 1.757436 1.757446 24
35 81 7 16 2.391299 2.392995 31
36 84 7 19 1.985377 1.985721 27
37 57 7 25 1.906260 1.906608 27
38 164 7 32 1.933084 1.933620 26
39 166 7 38 1.906033 1.906458 26
40 61 7 47 1.757986 1.757997 24
41 69 8 14 2.377816 2.380398 30
42 79 8 17 1.955953 1.956159 28
43 95 8 26 2.052067 2.052263 26
44 59 8 30 2.010676 2.011015 27
45 94 8 37 2.061348 2.061949 27
46 163 8 48 1.800320 1.800332 24
47 78 9 14 2.362939 2.364934 30
48 76 9 19 1.920475 1.920908 27
49 91 9 23 1.907382 1.907691 29
50 62 9 30 1.942218 1.942753 28
51 82 9 36 1.976841 1.977737 28
52 67 9 49 1.757275 1.757286 24
53 64 10 16 2.443373 2.445289 30
54 165 10 17 1.975475 1.975657 25
55 86 10 24 2.031749 2.031944 30
56 73 10 32 2.027672 2.027946 27
57 169 10 35 2.003903 2.004202 27
58 74 10 50 1.799737 1.799741 25
59 145 11 13 2.462845 2.464474 29
60 155 11 20 1.933295 1.933775 25
61 146 11 22 1.927768 1.928136 25
62 159 11 29 1.896680 1.897181 26
63 153 11 33 1.948723 1.949252 26
64 157 11 51 1.756494 1.756503 22
65 147 12 15 2.495445 2.497569 29
66 154 12 18 2.044937 2.045176 26
67 152 12 21 1.982911 1.983899 27
68 158 12 31 2.038375 2.038665 25
69 148 12 34 1.982472 1.982765 25
70 160 12 42 1.797949 1.797952 25
71 56 14 21 3.463808 3.554021 39
72 122 14 28 3.226752 3.228939 37
73 83 21 36 3.429944 3.431696 37
74 179 21 54 0.995554 0.995614 19
75 117 25 27 3.284246 3.288620 37
76 106 28 53 1.869819 1.870332 28
77 140 28 54 1.778681 1.784276 25
78 168 36 52 0.998956 0.999018 19
79 63 37 52 1.881854 1.885260 28
80 183 37 53 0.994232 0.994307 18

Timing

Factor
Cpu 255770.07
System 442.84
Elapsed 257770.86


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