GENERAL INFO

Title: /SiMo Si01Mo12O40-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114617
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo12O40Si
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: -2
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -349.4639 eV
Kinetic Energy 410.3084 eV
Coulomb (Steric+OrbInt) Energy -171.9367 eV
XC Energy -331.2990 eV
Solvation -5.2804 eV
Total Bonding Energy -447.6716 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000101835
Orthogonalized Fragments: 0.00052605551047
SCF: 0.00018996871513

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
-0.71429421 -2.00378883 0.73206184 2.24973342

Quadrupole moment

XX YY ZZ XY XZ YZ
9.59640128 -57.37822796 -2.62146699 25.51319993 0.41366623 -35.10960121

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.282271 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.407 40.708 226.350 315.465
Internal Energy (kcal.mol-1): 0.889 0.889 136.160 137.938
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.105 230.067
G (kJ.mol-1 // kcal.mol-1) -43007.7 // -10279.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.034993 -2.367565 2.643903
Mo 0.061572 -2.523793 -2.533090
Mo 0.249614 2.386932 -2.725408
Mo -0.278886 2.606613 2.576789
Mo 2.531839 -2.523381 0.283532
Mo 2.424137 2.612565 -0.102943
Mo -2.385010 2.447573 -0.064434
Mo -2.420828 -2.614242 -0.168203
Mo -2.481920 -0.294534 -2.634841
Mo -2.713056 0.170371 2.414203
Mo 2.478532 0.046846 2.541257
Mo 2.694343 0.102556 -2.448088
O 0.935391 -0.901452 0.952212
O -0.909181 -0.973776 -1.005712
O 0.970827 0.955510 -1.001036
O -1.002853 1.008218 0.819391
O -2.998858 -1.129147 1.115632
O 2.997833 -1.204192 -1.103476
O -2.972909 1.137503 -1.162516
O 3.002921 1.156473 1.100522
O 1.203446 -1.139454 -3.036600
O 1.142621 1.221756 3.027269
O -1.117236 1.112121 -3.003711
O -1.211063 -1.091346 3.053055
O -1.104618 3.025614 -1.182694
O -1.117247 -2.968427 1.158055
O 1.131427 3.021228 1.172352
O 1.180585 -3.009385 -1.112830
O 3.429081 -1.502360 1.503293
O -3.406978 -1.518821 -1.534962
O 3.456076 1.528832 -1.526062
O -3.446812 1.611770 1.494334
O 1.542991 -1.482506 3.406337
O 1.638089 1.459471 -3.539520
O -1.551459 1.508691 3.405126
O -1.486209 -1.585664 -3.514017
O -1.492788 -3.438375 -1.572445
O -1.519893 3.471292 1.499867
O 1.502632 -3.389544 1.500358
O 1.513741 3.399051 -1.603238
O -0.223031 -3.623628 3.786813
O 0.364576 -3.745933 -3.702925
O -0.150746 3.611555 -3.860796
O 0.077973 3.775373 3.780011
O 3.821998 -3.810811 -0.157156
O 3.643434 3.788818 0.181286
O -3.704105 3.780531 -0.251237
O -3.648859 -3.765762 0.173727
O -3.696154 0.141477 -3.768685
O -3.891355 -0.163800 3.615855
O 3.722356 0.302694 3.698818
O 3.900820 -0.284743 -3.604672
Si 0.006228 0.011836 -0.065821
H -4.346432 3.941870 0.474109
H 3.618408 -4.764353 -0.030672

Total CPs

Type CP Number
3,-3 55
3,+1 37
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.034993 -2.367565 2.643903 0.1240648E+06
2 0.061572 -2.523793 -2.533090 0.1240648E+06
3 0.249614 2.386932 -2.725408 0.1240648E+06
4 -0.278886 2.606613 2.576789 0.1240649E+06
5 2.531839 -2.523381 0.283532 0.1240649E+06
6 2.424137 2.612565 -0.102943 0.1240648E+06
7 -2.385010 2.447573 -0.064434 0.1240648E+06
8 -2.420828 -2.614242 -0.168203 0.1240648E+06
9 -2.481920 -0.294534 -2.634841 0.1240648E+06
10 -2.713056 0.170371 2.414203 0.1240648E+06
11 2.478532 0.046846 2.541257 0.1240648E+06
12 2.694343 0.102556 -2.448088 0.1240648E+06
13 0.935391 -0.901452 0.952212 0.3187028E+03
14 -0.909181 -0.973776 -1.005712 0.3186806E+03
15 0.970827 0.955510 -1.001036 0.3186854E+03
16 -1.002853 1.008218 0.819391 0.3186988E+03
17 -2.998858 -1.129147 1.115632 0.3190560E+03
18 2.997833 -1.204192 -1.103476 0.3190710E+03
19 -2.972909 1.137503 -1.162516 0.3191764E+03
20 3.002921 1.156473 1.100522 0.3190393E+03
21 1.203446 -1.139454 -3.036600 0.3190656E+03
22 1.142621 1.221756 3.027269 0.3190717E+03
23 -1.117236 1.112121 -3.003711 0.3190166E+03
24 -1.211063 -1.091346 3.053055 0.3190964E+03
25 -1.104618 3.025614 -1.182694 0.3192304E+03
26 -1.117247 -2.968427 1.158055 0.3190342E+03
27 1.131427 3.021228 1.172352 0.3190577E+03
28 1.180585 -3.009385 -1.112830 0.3190836E+03
29 3.429081 -1.502360 1.503293 0.3192187E+03
30 -3.406978 -1.518821 -1.534962 0.3191502E+03
31 3.456076 1.528832 -1.526062 0.3191765E+03
32 -3.446812 1.611770 1.494334 0.3191679E+03
33 1.542991 -1.482506 3.406337 0.3191290E+03
34 1.638089 1.459471 -3.539520 0.3191705E+03
35 -1.551459 1.508691 3.405126 0.3191368E+03
36 -1.486209 -1.585664 -3.514017 0.3191786E+03
37 -1.492788 -3.438375 -1.572445 0.3191603E+03
38 -1.519893 3.471292 1.499867 0.3191847E+03
39 1.502632 -3.389544 1.500358 0.3192405E+03
40 1.513741 3.399051 -1.603238 0.3191406E+03
41 -0.223031 -3.623628 3.786813 0.3195534E+03
42 0.364576 -3.745933 -3.702925 0.3195504E+03
43 -0.150746 3.611555 -3.860796 0.3195634E+03
44 0.077973 3.775373 3.780011 0.3195570E+03
45 3.821998 -3.810811 -0.157156 0.3188022E+03
46 3.643434 3.788818 0.181286 0.3195516E+03
47 -3.704105 3.780531 -0.251237 0.3187986E+03
48 -3.648859 -3.765762 0.173727 0.3195500E+03
49 -3.696154 0.141477 -3.768685 0.3195582E+03
50 -3.891355 -0.163800 3.615855 0.3195509E+03
51 3.722356 0.302694 3.698818 0.3195503E+03
52 3.900820 -0.284743 -3.604672 0.3195642E+03
53 0.006228 0.011836 -0.065821 0.1943313E+04
54 -4.346432 3.941870 0.474109 0.4493347E+00
55 3.618408 -4.764353 -0.030672 0.4470494E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.688027 -0.512040 0.436430 0.8431589E-02 0.3319816E-01 0.8765516E-03 0.7250170E+00 -0.1443633E+01 0.6535912E-02 -0.4772283E-02 0.1763629E-02
57 -0.503815 -1.657401 0.495459 0.8867807E-02 0.3513737E-01 0.9698764E-03 0.7450824E+00 -0.1430247E+01 0.6947072E-02 -0.5109801E-02 0.1837271E-02
59 1.422241 1.083189 -2.237495 0.2530788E-01 0.9363006E-01 0.1115425E-01 0.1605551E+01 -0.2809569E+01 0.2186867E-01 -0.2032983E-01 0.1538843E-02
62 -1.045251 -2.196192 -1.392891 0.2731559E-01 0.1059780E+00 0.1512670E-01 0.1610948E+01 -0.3649453E+01 0.2477655E-01 -0.2305859E-01 0.1717956E-02
65 -2.131468 -1.357071 -1.171881 0.2719601E-01 0.1055765E+00 0.1502157E-01 0.1605295E+01 -0.3715249E+01 0.2465780E-01 -0.2292148E-01 0.1736316E-02
66 -1.747149 -1.700841 1.749176 0.1141243E-01 0.5606679E-01 0.2114398E-02 0.7110024E+00 -0.1262667E+01 0.1100545E-01 -0.7994201E-02 0.3011248E-02
68 -0.614419 -0.427368 1.662920 0.7311697E-02 0.2813020E-01 0.6142867E-03 0.6747413E+00 -0.1416001E+01 0.5479225E-02 -0.3925901E-02 0.1553325E-02
69 0.570250 -0.512033 -1.718952 0.8998349E-02 0.3544195E-01 0.9887891E-03 0.7568915E+00 -0.1432156E+01 0.7024729E-02 -0.5188971E-02 0.1835758E-02
70 0.205544 -2.908536 0.198482 0.5480255E-02 0.2308879E-01 0.5656594E-03 0.5084091E+00 -0.2206970E+01 0.4337237E-02 -0.2902278E-02 0.1434959E-02
72 -0.179744 -0.245797 -2.892957 0.5572896E-02 0.2306346E-01 0.5344455E-03 0.5233878E+00 -0.1929812E+01 0.4346874E-02 -0.2927883E-02 0.1418991E-02
73 -1.055644 -1.382523 -2.243272 0.2601466E-01 0.9782139E-01 0.1243768E-01 0.1608951E+01 -0.3041471E+01 0.2286148E-01 -0.2126760E-01 0.1593873E-02
74 0.564594 -1.674117 -0.503120 0.8792401E-02 0.3508032E-01 0.9587155E-03 0.7357475E+00 -0.1420744E+01 0.6922147E-02 -0.5074214E-02 0.1847932E-02
75 0.441316 0.643736 1.653703 0.7398087E-02 0.2856231E-01 0.6357020E-03 0.6776711E+00 -0.1420059E+01 0.5566878E-02 -0.3993180E-02 0.1573698E-02
80 1.687462 -0.516999 -0.526820 0.8660511E-02 0.3456700E-01 0.9422259E-03 0.7280992E+00 -0.1433716E+01 0.6809843E-02 -0.4977935E-02 0.1831908E-02
82 1.300867 -1.068756 2.170231 0.2723612E-01 0.1070852E+00 0.1627913E-01 0.1586570E+01 -0.5569113E+01 0.2492662E-01 -0.2308194E-01 0.1844676E-02
83 0.242964 0.165781 -2.915156 0.5663957E-02 0.2319092E-01 0.5945372E-03 0.5347636E+00 -0.2677339E+01 0.4381888E-02 -0.2966048E-02 0.1415841E-02
85 1.671761 0.547158 0.477547 0.9020774E-02 0.3557281E-01 0.9863256E-03 0.7572420E+00 -0.1421692E+01 0.7051186E-02 -0.5209170E-02 0.1842016E-02
87 0.191643 2.926343 -0.208418 0.5274002E-02 0.2211001E-01 0.5278267E-03 0.4980329E+00 -0.2360298E+01 0.4143815E-02 -0.2760127E-02 0.1383688E-02
90 -1.684376 1.721312 -1.774217 0.1195777E-01 0.5806995E-01 0.2385205E-02 0.7420138E+00 -0.1323309E+01 0.1147369E-01 -0.8429888E-02 0.3043800E-02
92 2.909173 0.180435 -0.202686 0.5493784E-02 0.2298579E-01 0.5716422E-03 0.5127902E+00 -0.2376870E+01 0.4322085E-02 -0.2897723E-02 0.1424362E-02
99 2.905350 -0.193433 0.180986 0.5504770E-02 0.2332443E-01 0.5880972E-03 0.5070305E+00 -0.2400592E+01 0.4380163E-02 -0.2929219E-02 0.1450944E-02
100 2.170910 -1.000548 1.407428 0.2540463E-01 0.9700349E-01 0.1103351E-01 0.1559603E+01 -0.2283757E+01 0.2247087E-01 -0.2069087E-01 0.1780003E-02
101 -0.487193 0.487255 -1.712264 0.9483548E-02 0.3802796E-01 0.1154388E-02 0.7699481E+00 -0.1447632E+01 0.7557976E-02 -0.5608960E-02 0.1949015E-02
102 1.766608 -1.748947 -1.744347 0.1211505E-01 0.5960636E-01 0.2424999E-02 0.7388042E+00 -0.1283349E+01 0.1176929E-01 -0.8636983E-02 0.3132304E-02
106 0.494142 1.717125 0.476493 0.8390422E-02 0.3272082E-01 0.8504294E-03 0.7296175E+00 -0.1442309E+01 0.6448208E-02 -0.4716209E-02 0.1731998E-02
112 -0.154379 -2.881201 -0.178126 0.5531125E-02 0.2302144E-01 0.5948577E-03 0.5178093E+00 -0.2848237E+01 0.4333603E-02 -0.2911846E-02 0.1421757E-02
113 -1.397987 1.154214 2.080727 0.2314083E-01 0.8707601E-01 0.1028040E-01 0.1487121E+01 -0.3883100E+01 0.1990819E-01 -0.1804738E-01 0.1860810E-02
118 1.226832 2.160397 -1.301435 0.2866290E-01 0.1152453E+00 0.1935468E-01 0.1605179E+01 -0.8268252E+01 0.2691543E-01 -0.2501955E-01 0.1895885E-02
125 -2.925540 -0.238355 -0.273402 0.5384460E-02 0.2276049E-01 0.4782070E-03 0.5008048E+00 -0.1643347E+01 0.4268355E-02 -0.2846588E-02 0.1421767E-02
131 -0.453079 1.701351 -0.648198 0.9369125E-02 0.3792947E-01 0.1125259E-02 0.7564871E+00 -0.1424843E+01 0.7517126E-02 -0.5551885E-02 0.1965241E-02
132 -1.094420 2.193705 1.325203 0.2737262E-01 0.1066264E+00 0.1422618E-01 0.1606729E+01 -0.2750743E+01 0.2490938E-01 -0.2316217E-01 0.1747212E-02
137 -0.176949 0.205988 2.961657 0.4897521E-02 0.1997897E-01 0.4412045E-03 0.4871550E+00 -0.2432991E+01 0.3735364E-02 -0.2475985E-02 0.1259378E-02
142 -1.661506 0.448458 -0.658237 0.9427179E-02 0.3844547E-01 0.1168354E-02 0.7540572E+00 -0.1436193E+01 0.7615498E-02 -0.5619629E-02 0.1995869E-02
143 -2.200285 1.106760 1.296550 0.2739749E-01 0.1064377E+00 0.1406268E-01 0.1612014E+01 -0.2688199E+01 0.2488875E-01 -0.2316807E-01 0.1720679E-02
150 1.008908 -2.125658 1.452449 0.2517654E-01 0.9696204E-01 0.1045024E-01 0.1536992E+01 -0.2070623E+01 0.2236992E-01 -0.2049932E-01 0.1870593E-02
152 2.193332 1.364735 -1.122733 0.2673260E-01 0.1036926E+00 0.1444509E-01 0.1588307E+01 -0.3601724E+01 0.2414441E-01 -0.2236568E-01 0.1778731E-02
153 1.733071 1.771614 1.738140 0.1194638E-01 0.5893775E-01 0.2365101E-02 0.7299285E+00 -0.1282347E+01 0.1161547E-01 -0.8496508E-02 0.3118965E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.637660 -1.759721 -0.580405 0.4769834E-01 0.1899623E+00 0.9038171E-01 0.2275714E+01 0.7412095E-02 0.4967288E-01 -0.5185519E-01 -0.2182307E-02
60 -3.078375 -3.229506 0.013752 0.2391427E+00 0.8755847E+00 0.3080103E+01 0.7251205E+01 0.1790832E-02 0.4104743E+00 -0.6020524E+00 -0.1915781E+00
61 -1.918289 -3.032381 -0.913478 0.1605507E+00 0.6210046E+00 0.1361279E+01 0.5262659E+01 0.7007634E-01 0.2396731E+00 -0.3240950E+00 -0.8442192E-01
63 -1.728695 -2.780677 0.536807 0.1479215E+00 0.6160243E+00 0.1213981E+01 0.4628080E+01 0.2350667E-01 0.2214628E+00 -0.2889195E+00 -0.6745672E-01
71 -0.753317 -2.020605 -3.026257 0.1012456E+00 0.3973926E+00 0.5023788E+00 0.3813765E+01 0.1714441E-01 0.1293805E+00 -0.1594129E+00 -0.3003236E-01
78 0.481132 -1.609707 1.764766 0.4487138E-01 0.1737455E+00 0.7631520E-01 0.2247236E+01 0.4095230E-01 0.4522620E-01 -0.4701604E-01 -0.1789840E-02
88 0.461554 2.806768 1.836016 0.1046186E+00 0.4334691E+00 0.5702132E+00 0.3692634E+01 0.1741353E-01 0.1389383E+00 -0.1695093E+00 -0.3057102E-01
89 -1.760654 0.446134 -2.810392 0.1148791E+00 0.4805492E+00 0.7059846E+00 0.3892933E+01 0.1408682E-01 0.1580393E+00 -0.1959412E+00 -0.3790197E-01
93 1.798009 0.524045 -1.699272 0.4522491E-01 0.1787601E+00 0.7901292E-01 0.2212952E+01 0.2394099E-01 0.4627617E-01 -0.4786231E-01 -0.1586137E-02
94 2.738071 0.634792 1.773337 0.1488005E+00 0.6167467E+00 0.1222923E+01 0.4668533E+01 0.1645149E-01 0.2227620E+00 -0.2913374E+00 -0.6857536E-01
95 1.765269 0.670795 2.782682 0.1675477E+00 0.7012054E+00 0.1600346E+01 0.5004169E+01 0.2897161E-01 0.2630738E+00 -0.3508463E+00 -0.8777249E-01
96 1.669927 1.750944 -0.547287 0.4820881E-01 0.1898062E+00 0.9152365E-01 0.2318356E+01 0.1525685E-01 0.4996930E-01 -0.5248705E-01 -0.2517745E-02
98 1.975016 -0.760840 2.975292 0.1203470E+00 0.4673244E+00 0.7275994E+00 0.4325674E+01 0.3477663E-01 0.1621163E+00 -0.2074014E+00 -0.4528517E-01
103 1.903777 -0.547535 -2.741430 0.1063515E+00 0.4380259E+00 0.5851471E+00 0.3755656E+01 0.1196352E-01 0.1415491E+00 -0.1735917E+00 -0.3204261E-01
104 1.679848 -0.425501 1.716041 0.4523770E-01 0.1753487E+00 0.7785247E-01 0.2257068E+01 0.2715187E-01 0.4571537E-01 -0.4759356E-01 -0.1878191E-02
105 3.077265 3.241233 0.047344 0.2392081E+00 0.8742601E+00 0.3077706E+01 0.7265500E+01 0.3323772E-02 0.4103741E+00 -0.6021831E+00 -0.1918090E+00
107 3.659848 -4.552501 -0.057418 0.3274206E+00 -0.1774263E+01 0.6276196E+01 -0.6040949E+01 0.1200432E-02 0.1508825E+00 -0.7453306E+00 -0.5944481E+00
108 -2.920055 -2.023663 -0.885371 0.1145608E+00 0.4423461E+00 0.6498921E+00 0.4209633E+01 0.2761713E-01 0.1513125E+00 -0.1920384E+00 -0.4072595E-01
109 -2.710156 -1.828425 0.502280 0.1010200E+00 0.4233041E+00 0.5334349E+00 0.3567029E+01 0.1380754E-01 0.1334648E+00 -0.1611035E+00 -0.2763873E-01
110 -3.093736 3.143285 -0.124534 0.1555484E+00 0.5955299E+00 0.1285109E+01 0.5205777E+01 0.1402551E+00 0.2284298E+00 -0.3079771E+00 -0.7954732E-01
111 -2.723178 0.454851 -1.861616 0.8586240E-01 0.3555658E+00 0.3719939E+00 0.3238657E+01 0.9657097E-02 0.1072424E+00 -0.1255934E+00 -0.1835100E-01
114 -0.004661 -2.899766 -0.021180 0.5563235E-02 0.2261436E-01 0.7139671E-03 0.5322404E+00 0.2544656E+01 0.4270572E-02 -0.2887553E-02 0.1383019E-02
115 -0.101379 -3.040491 3.254748 0.2393983E+00 0.8680097E+00 0.3064104E+01 0.7327519E+01 0.3200570E-02 0.4096832E+00 -0.6023639E+00 -0.1926807E+00
116 -0.423300 -1.718357 -1.740305 0.4800307E-01 0.1876528E+00 0.9001646E-01 0.2328305E+01 0.1230999E-01 0.4948017E-01 -0.5204714E-01 -0.2566973E-02
117 0.221340 -3.177753 -3.159183 0.2386715E+00 0.8732130E+00 0.3065823E+01 0.7247037E+01 0.2663052E-02 0.4092108E+00 -0.6001183E+00 -0.1909075E+00
119 0.599759 1.644001 -1.826595 0.5099506E-01 0.2036095E+00 0.1059177E+00 0.2373351E+01 0.5853758E-02 0.5406978E-01 -0.5723719E-01 -0.3167411E-02
120 0.467640 1.874950 2.796644 0.1034531E+00 0.4358322E+00 0.5669487E+00 0.3604674E+01 0.1626222E-01 0.1380984E+00 -0.1672388E+00 -0.2914037E-01
121 0.988433 1.887124 -3.139557 0.1668333E+00 0.6424494E+00 0.1475931E+01 0.5423071E+01 0.7540678E-01 0.2522436E+00 -0.3438748E+00 -0.9163125E-01
122 1.968429 -2.964598 0.930981 0.1863068E+00 0.7222731E+00 0.1897704E+01 0.5798195E+01 0.5887521E-01 0.2948738E+00 -0.4091794E+00 -0.1143056E+00
123 1.813857 -2.759033 -0.451921 0.1129603E+00 0.4720154E+00 0.6758830E+00 0.3853603E+01 0.2681658E-01 0.1544592E+00 -0.1909146E+00 -0.3645538E-01
124 3.189125 -3.227746 0.062218 0.1589388E+00 0.6049671E+00 0.1327416E+01 0.5312081E+01 0.1282217E+00 0.2347293E+00 -0.3182168E+00 -0.8348751E-01
126 -1.942220 -0.978423 -3.086097 0.1693484E+00 0.6516820E+00 0.1524639E+01 0.5481244E+01 0.7113196E-01 0.2574482E+00 -0.3519759E+00 -0.9452768E-01
127 -1.664862 -0.620943 -1.786207 0.4970565E-01 0.1998630E+00 0.1005776E+00 0.2316809E+01 0.8209168E-02 0.5260403E-01 -0.5524230E-01 -0.2638270E-02
128 -1.919178 -0.488097 2.736669 0.9662889E-01 0.4058190E+00 0.4868687E+00 0.3455088E+01 0.1803169E-01 0.1260590E+00 -0.1506633E+00 -0.2460426E-01
129 -2.844500 -0.521273 1.723915 0.1615374E+00 0.6675673E+00 0.1450279E+01 0.4945839E+01 0.3162709E-01 0.2488312E+00 -0.3307706E+00 -0.8193941E-01
130 -1.828954 0.587469 1.591501 0.3779235E-01 0.1494311E+00 0.5179988E-01 0.1962661E+01 0.1331230E-01 0.3712530E-01 -0.3689281E-01 0.2324842E-03
133 -0.953114 2.012852 2.997011 0.1598005E+00 0.6217938E+00 0.1350968E+01 0.5215111E+01 0.6551361E-01 0.2387458E+00 -0.3220431E+00 -0.8329734E-01
134 -0.457676 2.706373 -1.917238 0.7843346E-01 0.3208203E+00 0.2999191E+00 0.3086884E+01 0.2516568E-01 0.9473401E-01 -0.1092629E+00 -0.1452893E-01
135 -0.934734 3.051042 1.993743 0.1676170E+00 0.6464618E+00 0.1495032E+01 0.5431672E+01 0.6775349E-01 0.2540507E+00 -0.3464859E+00 -0.9243521E-01
136 -0.630957 -1.688328 2.841913 0.1738872E+00 0.7194550E+00 0.1712548E+01 0.5188662E+01 0.3710857E-01 0.2754512E+00 -0.3710386E+00 -0.9558745E-01
138 -1.697681 2.737817 -0.660655 0.1908455E+00 0.7946231E+00 0.2094398E+01 0.5485994E+01 0.2353911E-01 0.3140746E+00 -0.4294934E+00 -0.1154188E+00
139 0.035558 3.042816 -3.331242 0.2393003E+00 0.8836150E+00 0.3103610E+01 0.7193202E+01 0.5097468E-02 0.4121034E+00 -0.6033030E+00 -0.1911996E+00
140 2.758135 -1.822317 -0.447727 0.1219403E+00 0.5185012E+00 0.8084036E+00 0.3985125E+01 0.3592157E-01 0.1725124E+00 -0.2153994E+00 -0.4288707E-01
141 2.990378 -1.965395 0.931490 0.1809837E+00 0.6926404E+00 0.1749265E+01 0.5761089E+01 0.5145217E-01 0.2817052E+00 -0.3902503E+00 -0.1085451E+00
144 -2.680924 1.743999 -0.648843 0.1850742E+00 0.7681474E+00 0.1957377E+01 0.5391939E+01 0.1887734E-01 0.3005997E+00 -0.4091626E+00 -0.1085629E+00
145 -1.665193 1.699110 0.378876 0.7685559E-01 0.2842404E+00 0.2492383E+00 0.3368111E+01 0.2821479E-01 0.8726313E-01 -0.1034662E+00 -0.1620302E-01
146 0.076873 0.008441 -2.922202 0.5702178E-02 0.2282833E-01 0.7290021E-03 0.5493810E+00 0.2235247E+01 0.4327282E-02 -0.2947482E-02 0.1379800E-02
147 -0.411976 0.424596 0.294314 0.1323790E+00 0.6755608E+00 0.1418865E+01 0.3507362E+01 0.1789667E-01 0.2113200E+00 -0.2537497E+00 -0.4242977E-01
148 0.835203 -1.889712 3.025922 0.1478350E+00 0.5682023E+00 0.1130146E+01 0.5012706E+01 0.5809760E-01 0.2133767E+00 -0.2847028E+00 -0.7132612E-01
149 0.668090 -1.785191 -2.782168 0.1601143E+00 0.6648888E+00 0.1433206E+01 0.4893065E+01 0.2516116E-01 0.2463708E+00 -0.3265194E+00 -0.8014860E-01
151 0.910073 2.904267 -2.116444 0.1269189E+00 0.4859412E+00 0.8087031E+00 0.4545414E+01 0.3525738E-01 0.1730237E+00 -0.2245621E+00 -0.5153840E-01
154 2.960844 -0.765657 1.990013 0.9184703E-01 0.3692964E+00 0.4167717E+00 0.3488832E+01 0.2506714E-01 0.1152333E+00 -0.1381424E+00 -0.2290917E-01
155 2.947267 2.028808 -0.845703 0.1000794E+00 0.3894430E+00 0.4865991E+00 0.3817193E+01 0.1129227E-01 0.1268479E+00 -0.1563351E+00 -0.2948720E-01
156 2.711994 1.838820 0.529754 0.1209046E+00 0.4968937E+00 0.7750322E+00 0.4099721E+01 0.8819348E-02 0.1676958E+00 -0.2111682E+00 -0.4347241E-01
157 2.913534 -0.015682 -0.005392 0.5558878E-02 0.2267956E-01 0.7207746E-03 0.5300178E+00 0.2271611E+01 0.4280784E-02 -0.2891678E-02 0.1389106E-02
158 -2.922015 1.996774 0.758403 0.1011949E+00 0.4023723E+00 0.5054150E+00 0.3763419E+01 0.3115318E-01 0.1301577E+00 -0.1597223E+00 -0.2956463E-01
159 0.802420 -2.889938 2.039176 0.8486265E-01 0.3428450E+00 0.3511519E+00 0.3293894E+01 0.2536265E-01 0.1041948E+00 -0.1226784E+00 -0.1848355E-01
160 -0.373180 -0.395401 -0.454946 0.1427806E+00 0.7735570E+00 0.1793636E+01 0.3474582E+01 0.1538952E-02 0.2409173E+00 -0.2884454E+00 -0.4752806E-01
161 2.123231 0.811623 -3.003970 0.1067785E+00 0.4163795E+00 0.5615377E+00 0.3977380E+01 0.1742541E-01 0.1384007E+00 -0.1727066E+00 -0.3430586E-01
162 2.835401 -0.588590 -1.734450 0.1460187E+00 0.6069569E+00 0.1183627E+01 0.4596947E+01 0.4676573E-01 0.2174157E+00 -0.2830922E+00 -0.6567647E-01
163 1.709234 -1.684674 0.598694 0.4879685E-01 0.1845008E+00 0.8734952E-01 0.2433705E+01 0.1045780E-01 0.4945932E-01 -0.5279345E-01 -0.3334121E-02
164 -3.343315 -0.007996 3.057650 0.2406374E+00 0.8607762E+00 0.3069072E+01 0.7452950E+01 0.4397636E-02 0.4107678E+00 -0.6063415E+00 -0.1955737E+00
165 -3.086329 0.936282 1.919284 0.1657984E+00 0.6390950E+00 0.1455329E+01 0.5395295E+01 0.6900036E-01 0.2501869E+00 -0.3406001E+00 -0.9041316E-01
166 -0.756622 -2.982980 -2.017788 0.1057431E+00 0.4120619E+00 0.5484360E+00 0.3954312E+01 0.2338769E-01 0.1365695E+00 -0.1701236E+00 -0.3355406E-01
167 -0.474273 1.709104 -2.853291 0.1490121E+00 0.6247042E+00 0.1235535E+01 0.4619995E+01 0.2272291E-01 0.2243728E+00 -0.2925696E+00 -0.6819675E-01
168 0.654455 -2.764504 -1.776677 0.1567955E+00 0.6513627E+00 0.1380465E+01 0.4823323E+01 0.4002196E-01 0.2394660E+00 -0.3160913E+00 -0.7662531E-01
169 1.934040 3.006071 -0.899541 0.1420231E+00 0.5489122E+00 0.1042958E+01 0.4853353E+01 0.5910652E-01 0.2024881E+00 -0.2677481E+00 -0.6526001E-01
170 3.144583 0.181685 3.160361 0.2390814E+00 0.8674569E+00 0.3055750E+01 0.7316021E+01 0.5839354E-03 0.4090067E+00 -0.6011492E+00 -0.1921425E+00
171 3.078285 0.861998 -1.949903 0.1656269E+00 0.6416158E+00 0.1454793E+01 0.5364833E+01 0.7807453E-01 0.2503594E+00 -0.3403148E+00 -0.8995542E-01
172 -2.954156 -0.940865 -2.038035 0.1551587E+00 0.5955736E+00 0.1255619E+01 0.5183679E+01 0.6545856E-01 0.2278982E+00 -0.3069030E+00 -0.7900481E-01
173 -3.131420 -0.060918 -3.240366 0.2391250E+00 0.8815041E+00 0.3092886E+01 0.7201626E+01 0.2423219E-02 0.4114283E+00 -0.6024805E+00 -0.1910523E+00
174 -1.919506 2.962279 0.762601 0.1019021E+00 0.4003886E+00 0.5071870E+00 0.3826223E+01 0.2280884E-01 0.1305638E+00 -0.1610304E+00 -0.3046662E-01
175 0.390414 -0.365394 0.354543 0.1390342E+00 0.7292204E+00 0.1627236E+01 0.3526067E+01 0.5161367E-02 0.2286734E+00 -0.2750417E+00 -0.4636831E-01
176 3.339152 -0.103763 -3.067471 0.2404910E+00 0.8774118E+00 0.3110998E+01 0.7304229E+01 0.2755619E-02 0.4132693E+00 -0.6071857E+00 -0.1939164E+00
177 -0.087924 3.231997 3.220566 0.2411092E+00 0.8631417E+00 0.3082995E+01 0.7456824E+01 0.1589706E-02 0.4120359E+00 -0.6082865E+00 -0.1962505E+00
178 0.404670 0.402438 -0.453420 0.1424904E+00 0.7710408E+00 0.1783366E+01 0.3474124E+01 0.3282217E-02 0.2401189E+00 -0.2874777E+00 -0.4735873E-01
179 1.735256 2.811127 0.574297 0.1599003E+00 0.6771460E+00 0.1453312E+01 0.4793798E+01 0.3202849E-01 0.2481119E+00 -0.3269373E+00 -0.7882538E-01
180 -4.202705 3.903590 0.315214 0.3290274E+00 -0.1781259E+01 0.6329242E+01 -0.6066520E+01 0.7124944E-03 0.1533753E+00 -0.7520652E+00 -0.5986900E+00
181 -2.087796 0.871413 2.915219 0.1086131E+00 0.4210307E+00 0.5783151E+00 0.4046719E+01 0.1248324E-01 0.1411631E+00 -0.1770686E+00 -0.3590547E-01
182 -0.635204 1.781299 1.668474 0.3769481E-01 0.1505382E+00 0.5193209E-01 0.1939854E+01 0.1923939E-01 0.3725728E-01 -0.3688002E-01 0.3772595E-03
183 -0.567857 -2.670388 1.853916 0.1213602E+00 0.5040536E+00 0.7913800E+00 0.4066900E+01 0.9188448E-02 0.1694229E+00 -0.2128324E+00 -0.4340951E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 0.062277 2.376568 -0.076072 0.4705834E-02 0.1982839E-01 0.1924116E-03 0.4592545E+00 -0.3169723E+00 0.3684159E-02 -0.2411222E-02 0.1272937E-02
67 -1.104770 -1.021779 1.112944 0.4656497E-02 0.1792604E-01 0.1156893E-03 0.4991461E+00 -0.2455429E+00 0.3360495E-02 -0.2239480E-02 0.1121015E-02
76 0.049161 -2.311380 0.024269 0.4763189E-02 0.1989403E-01 0.1874043E-03 0.4670752E+00 -0.3529167E+00 0.3702838E-02 -0.2432169E-02 0.1270669E-02
77 -2.331453 -0.101197 -0.133826 0.4793170E-02 0.2020980E-01 0.1957025E-03 0.4646107E+00 -0.5655639E+00 0.3759537E-02 -0.2466624E-02 0.1292913E-02
79 0.049999 -0.025405 -2.365598 0.5005009E-02 0.2062585E-01 0.2063517E-03 0.4892636E+00 -0.3011691E+00 0.3858119E-02 -0.2559777E-02 0.1298342E-02
81 1.015722 1.138944 1.111894 0.4756579E-02 0.1820383E-01 0.1205995E-03 0.5092623E+00 -0.2711692E+00 0.3420243E-02 -0.2289530E-02 0.1130714E-02
84 1.140735 -1.096753 -1.098629 0.5027336E-02 0.1970064E-01 0.1389465E-03 0.5160551E+00 -0.1958154E+00 0.3707048E-02 -0.2488938E-02 0.1218111E-02
86 -1.060306 1.082150 -1.192091 0.5397151E-02 0.2118122E-01 0.1664713E-03 0.5402603E+00 -0.4546226E+00 0.4007011E-02 -0.2718717E-02 0.1288295E-02
91 -0.123845 0.145167 2.295987 0.4055846E-02 0.1632654E-01 0.1159324E-03 0.4353663E+00 -0.3781561E+00 0.3017258E-02 -0.1952880E-02 0.1064377E-02
97 2.325568 0.001209 -0.024645 0.4776750E-02 0.1986927E-01 0.1875537E-03 0.4698782E+00 -0.3187502E+00 0.3700551E-02 -0.2433784E-02 0.1266767E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 78 1 13 2.412887 2.413544 27
2 136 1 24 1.829971 1.830503 24
3 183 1 26 1.973939 1.974455 26
4 148 1 33 1.907536 1.908282 23
5 159 1 39 2.122759 2.123237 29
6 115 1 41 1.717706 1.717726 24
7 116 2 14 2.382813 2.383431 27
8 149 2 21 1.863812 1.864321 23
9 168 2 28 1.872199 1.872673 23
10 71 2 36 2.058623 2.059415 26
11 166 2 37 2.043363 2.044116 25
12 117 2 42 1.718706 1.718722 22
13 119 3 15 2.354268 2.355052 27
14 167 3 23 1.889676 1.890247 23
15 134 3 25 2.149843 2.150339 25
16 121 3 34 1.857640 1.858140 23
17 151 3 40 1.970194 1.971029 25
18 139 3 43 1.717294 1.717328 22
19 182 4 16 2.483434 2.483952 29
20 120 4 22 2.035054 2.035661 25
21 88 4 27 2.033060 2.033602 25
22 133 4 35 1.873770 1.874439 27
23 135 4 38 1.856752 1.857240 23
24 177 4 44 1.714960 1.714979 21
25 163 5 13 2.372010 2.373148 27
26 140 5 18 1.970076 1.970891 23
27 123 5 28 2.002977 2.003789 23
28 141 5 29 1.826292 1.827107 26
29 122 5 39 1.813883 1.814783 22
30 124 5 45 1.875151 1.876983 25
31 96 6 15 2.380023 2.380768 27
32 156 6 20 1.975734 1.976344 24
33 179 6 27 1.861312 1.861794 23
34 155 6 31 2.065102 2.065827 25
35 169 6 40 1.923088 1.923902 23
36 105 6 46 1.717861 1.717879 23
37 145 7 16 2.182486 2.183135 29
38 144 7 19 1.807676 1.808262 24
39 138 7 25 1.795562 1.796268 23
40 158 7 32 2.062946 2.063697 27
41 174 7 38 2.059967 2.060861 25
42 110 7 47 1.884592 1.886841 24
43 58 8 14 2.382777 2.383534 27
44 109 8 17 2.046426 2.046885 24
45 63 8 26 1.893075 1.893730 25
46 108 8 30 2.010092 2.010932 24
47 61 8 37 1.874127 1.874732 24
48 60 8 48 1.717840 1.717858 22
49 127 9 14 2.364093 2.364948 27
50 111 9 19 2.111763 2.112326 28
51 89 9 23 1.994269 1.994971 24
52 172 9 30 1.887947 1.888647 23
53 126 9 36 1.852405 1.852887 23
54 173 9 49 1.717577 1.717605 21
55 130 10 16 2.483989 2.484451 29
56 129 10 17 1.859224 1.859814 25
57 128 10 24 2.063018 2.063468 28
58 165 10 32 1.860695 1.861101 23
59 181 10 35 2.030354 2.031163 25
60 164 10 50 1.715817 1.715834 22
61 104 11 13 2.409484 2.410075 27
62 94 11 20 1.892609 1.893145 27
63 95 11 22 1.844255 1.844688 23
64 154 11 29 2.093072 2.093606 25
65 98 11 33 1.990608 1.991483 25
66 170 11 51 1.718286 1.718299 21
67 93 12 15 2.406657 2.407227 27
68 162 12 18 1.899389 1.899948 25
69 103 12 21 2.027735 2.028328 24
70 171 12 31 1.861352 1.862023 23
71 161 12 34 2.036692 2.037430 24
72 176 12 52 1.715597 1.715611 20
73 175 13 53 1.653430 1.653458 22
74 160 14 53 1.640976 1.640976 22
75 178 15 53 1.641828 1.641833 20
76 147 16 53 1.671713 1.671837 20
77 157 18 20 3.229609 3.235735 35
78 146 21 23 3.233611 3.242758 35
79 114 26 28 3.230886 3.239802 35
80 107 45 55 0.983204 0.983464 19
81 180 47 54 0.982212 0.982438 21

Timing

Factor
Cpu 56266.23
System 429.50
Elapsed 57573.86


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