GENERAL INFO

Title: /AsTaW As01Ta07W05O40-0H-iso-16130596
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114724
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta7W5
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: -10
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 0.07
Elapsed 10.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.06
Elapsed 4.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.06
Elapsed 2.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 2.88

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -378.9260 eV
Kinetic Energy 432.2630 eV
Coulomb (Steric+OrbInt) Energy 19.9119 eV
XC Energy -445.8378 eV
Solvation -117.3157 eV
Total Bonding Energy -489.9046 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062481
Orthogonalized Fragments: 0.00050525539211
SCF: 0.00032828591207

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
8.85038387 -8.35270864 -0.81445360 12.19673608

Quadrupole moment

XX YY ZZ XY XZ YZ
7.45117651 -15.13682034 15.38378215 -16.82649438 -16.44636672 9.37531787

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.575133 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.756 42.028 236.983 328.767
Internal Energy (kcal.mol-1): 0.889 0.889 121.018 122.795
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.941 232.902
G (kJ.mol-1 // kcal.mol-1) -47162.5 // -11272.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.078996 -2.560386 2.563107
W 2.564084 -2.558868 0.094075
W -2.578419 -0.091715 -2.578856
W 2.562932 -0.074530 2.564652
W 2.569588 0.125133 -2.593368
Ta -0.143328 -2.598806 -2.584390
Ta 0.096252 2.611662 -2.566777
Ta -0.147517 2.624515 2.599892
Ta 2.572947 2.613082 -0.113859
Ta -2.607883 2.618757 0.130916
Ta -2.602710 -2.587603 -0.117803
Ta -2.628350 0.144121 2.595590
O 0.966050 -0.973061 0.977834
O -0.994208 -0.980306 -0.988601
O 0.981738 0.995112 -0.989627
O -0.994554 1.005645 0.984243
O -3.040626 -1.212852 1.206089
O 3.040689 -1.162449 -1.130995
O -3.057439 1.134093 -1.210428
O 3.088342 1.113425 1.201473
O 1.218111 -1.153163 -3.004158
O 1.218273 1.123405 3.078408
O -1.181768 1.116955 -3.065130
O -1.119945 -1.228283 3.082387
O -1.211639 3.101493 -1.214839
O -1.110421 -3.099260 1.199865
O 1.217350 3.066349 1.211926
O 1.223744 -3.068481 -1.142341
O 3.430496 -1.531758 1.518814
O -3.468533 -1.520919 -1.586878
O 3.480550 1.451519 -1.547324
O -3.535689 1.542964 1.551542
O 1.553702 -1.553618 3.406471
O 1.592530 1.476622 -3.488370
O -1.516630 1.515493 3.521016
O -1.558085 -1.509073 -3.480763
O -1.519571 -3.524236 -1.535425
O -1.562906 3.536144 1.557820
O 1.554842 -3.427930 1.511936
O 1.581465 3.501696 -1.578833
O -0.154142 -3.805391 3.786512
O 0.231104 -3.813316 -3.863081
O -0.210298 3.799566 -3.889414
O 0.221175 3.846124 3.876822
O 3.815699 -3.759854 -0.200322
O 3.887888 3.806611 0.205839
O -3.887883 3.837468 -0.231726
O -3.858615 -3.841413 0.207776
O -3.796204 0.234664 -3.811128
O -3.849797 -0.233102 3.872110
O 3.799949 0.170092 3.794494
O 3.812698 -0.267323 -3.778127
As -0.024134 0.024385 -0.008948

Total CPs

Type CP Number
3,-3 53
3,+1 36
3,-1 77
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.078996 -2.560386 2.563107 0.4361415E+07
2 2.564084 -2.558868 0.094075 0.4361415E+07
3 -2.578419 -0.091715 -2.578856 0.4361415E+07
4 2.562932 -0.074530 2.564652 0.4361415E+07
5 2.569588 0.125133 -2.593368 0.4361415E+07
6 -0.143328 -2.598806 -2.584390 0.3882647E+07
7 0.096252 2.611662 -2.566777 0.3882647E+07
8 -0.147517 2.624515 2.599892 0.3882647E+07
9 2.572947 2.613082 -0.113859 0.3882647E+07
10 -2.607883 2.618757 0.130916 0.3882647E+07
11 -2.602710 -2.587603 -0.117803 0.3882647E+07
12 -2.628350 0.144121 2.595590 0.3882647E+07
13 0.966050 -0.973061 0.977834 0.3190318E+03
14 -0.994208 -0.980306 -0.988601 0.3190077E+03
15 0.981738 0.995112 -0.989627 0.3190062E+03
16 -0.994554 1.005645 0.984243 0.3190078E+03
17 -3.040626 -1.212852 1.206089 0.3188159E+03
18 3.040689 -1.162449 -1.130995 0.3188616E+03
19 -3.057439 1.134093 -1.210428 0.3188559E+03
20 3.088342 1.113425 1.201473 0.3188698E+03
21 1.218111 -1.153163 -3.004158 0.3188558E+03
22 1.218273 1.123405 3.078408 0.3188806E+03
23 -1.181768 1.116955 -3.065130 0.3188489E+03
24 -1.119945 -1.228283 3.082387 0.3188902E+03
25 -1.211639 3.101493 -1.214839 0.3188143E+03
26 -1.110421 -3.099260 1.199865 0.3188625E+03
27 1.217350 3.066349 1.211926 0.3188124E+03
28 1.223744 -3.068481 -1.142341 0.3188612E+03
29 3.430496 -1.531758 1.518814 0.3189155E+03
30 -3.468533 -1.520919 -1.586878 0.3188769E+03
31 3.480550 1.451519 -1.547324 0.3189018E+03
32 -3.535689 1.542964 1.551542 0.3188438E+03
33 1.553702 -1.553618 3.406471 0.3189111E+03
34 1.592530 1.476622 -3.488370 0.3189134E+03
35 -1.516630 1.515493 3.521016 0.3188481E+03
36 -1.558085 -1.509073 -3.480763 0.3188785E+03
37 -1.519571 -3.524236 -1.535425 0.3188587E+03
38 -1.562906 3.536144 1.557820 0.3188389E+03
39 1.554842 -3.427930 1.511936 0.3189159E+03
40 1.581465 3.501696 -1.578833 0.3188463E+03
41 -0.154142 -3.805391 3.786512 0.3192035E+03
42 0.231104 -3.813316 -3.863081 0.3190818E+03
43 -0.210298 3.799566 -3.889414 0.3190770E+03
44 0.221175 3.846124 3.876822 0.3190709E+03
45 3.815699 -3.759854 -0.200322 0.3192101E+03
46 3.887888 3.806611 0.205839 0.3190757E+03
47 -3.887883 3.837468 -0.231726 0.3190736E+03
48 -3.858615 -3.841413 0.207776 0.3190757E+03
49 -3.796204 0.234664 -3.811128 0.3191912E+03
50 -3.849797 -0.233102 3.872110 0.3190669E+03
51 3.799949 0.170092 3.794494 0.3192009E+03
52 3.812698 -0.267323 -3.778127 0.3191986E+03
53 -0.024134 0.024385 -0.008948 0.4276085E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.203969 -1.413701 -1.082235 0.2578459E-01 0.9911610E-01 0.1272640E-01 0.1564598E+01 -0.3058553E+01 0.2298088E-01 -0.2118274E-01 0.1798141E-02
56 -0.574881 1.716167 -0.569014 0.7891574E-02 0.2904167E-01 0.6863469E-03 0.7422170E+00 -0.1468328E+01 0.5738413E-02 -0.4216408E-02 0.1522005E-02
60 -2.979696 0.123393 0.143302 0.4821447E-02 0.1847689E-01 0.3888137E-03 0.5131922E+00 -0.3029377E+01 0.3474573E-02 -0.2329924E-02 0.1144649E-02
61 -1.694866 0.571178 -0.542030 0.8336164E-02 0.3164647E-01 0.8283633E-03 0.7462740E+00 -0.1488053E+01 0.6258450E-02 -0.4605284E-02 0.1653167E-02
63 -0.563321 -1.706627 0.521119 0.7847264E-02 0.2997000E-01 0.7063268E-03 0.7125087E+00 -0.1428906E+01 0.5884745E-02 -0.4276990E-02 0.1607755E-02
65 -1.687891 -0.545293 0.564669 0.8105263E-02 0.3019798E-01 0.7526517E-03 0.7463006E+00 -0.1486032E+01 0.5972029E-02 -0.4394563E-02 0.1577466E-02
68 -1.351460 -2.217856 -1.133737 0.2475082E-01 0.9149225E-01 0.1202599E-01 0.1583234E+01 -0.5782101E+01 0.2128427E-01 -0.1969549E-01 0.1588788E-02
69 -1.101521 -1.386695 -2.203662 0.2588456E-01 0.9944698E-01 0.1325090E-01 0.1569481E+01 -0.3556881E+01 0.2307784E-01 -0.2129393E-01 0.1783908E-02
73 -0.581852 -0.517093 1.705999 0.7760226E-02 0.2955862E-01 0.7024399E-03 0.7091199E+00 -0.1453559E+01 0.5799795E-02 -0.4209935E-02 0.1589860E-02
79 -1.753924 -1.813503 1.798282 0.1146754E-01 0.5409675E-01 0.1966816E-02 0.7428356E+00 -0.1269876E+01 0.1069050E-01 -0.7856811E-02 0.2833688E-02
81 -0.150430 -3.030119 -0.173734 0.5123937E-02 0.1998595E-01 0.4300585E-03 0.5250832E+00 -0.2261285E+01 0.3768253E-02 -0.2540019E-02 0.1228234E-02
82 0.527062 -1.696105 -0.562618 0.7786454E-02 0.2975637E-01 0.6976198E-03 0.7083796E+00 -0.1431223E+01 0.5837679E-02 -0.4236265E-02 0.1601414E-02
84 -1.787452 1.784248 -1.798008 0.1139154E-01 0.5365212E-01 0.1915192E-02 0.7407362E+00 -0.1254176E+01 0.1059794E-01 -0.7782849E-02 0.2815091E-02
85 -2.233056 1.306259 1.200862 0.2445496E-01 0.9149598E-01 0.1267560E-01 0.1551754E+01 -0.2126818E+02 0.2116513E-01 -0.1945627E-01 0.1708863E-02
89 -0.162888 0.157789 3.037899 0.4950443E-02 0.1934696E-01 0.3907611E-03 0.5121620E+00 -0.2069566E+01 0.3637358E-02 -0.2437978E-02 0.1199381E-02
90 -1.272963 2.239460 1.238464 0.2458709E-01 0.9236645E-01 0.1302630E-01 0.1550997E+01 -0.4252360E+02 0.2136358E-01 -0.1963554E-01 0.1728034E-02
94 -0.539133 0.555628 -1.690600 0.8459913E-02 0.3219897E-01 0.8462668E-03 0.7517055E+00 -0.1471820E+01 0.6375001E-02 -0.4700259E-02 0.1674741E-02
96 -0.134079 -0.174514 -2.968335 0.5239978E-02 0.2076705E-01 0.4968597E-03 0.5245508E+00 -0.3225683E+01 0.3915065E-02 -0.2638368E-02 0.1276697E-02
98 0.532426 -0.546409 -1.672718 0.8346673E-02 0.3212758E-01 0.8412888E-03 0.7366436E+00 -0.1470651E+01 0.6340705E-02 -0.4649514E-02 0.1691191E-02
99 -1.353653 1.138830 2.214842 0.2492632E-01 0.9353241E-01 0.1280732E-01 0.1567045E+01 -0.8029057E+01 0.2169579E-01 -0.2000849E-01 0.1687307E-02
102 -0.079657 2.994976 0.079429 0.4520475E-02 0.1698677E-01 0.3425534E-03 0.5013518E+00 -0.4386370E+01 0.3185976E-02 -0.2125259E-02 0.1060716E-02
105 1.678213 -0.518075 -0.538611 0.8210576E-02 0.3201299E-01 0.8099248E-03 0.7192993E+00 -0.1434753E+01 0.6294953E-02 -0.4586659E-02 0.1708294E-02
109 0.554475 1.704809 0.559157 0.7947362E-02 0.2951306E-01 0.7080206E-03 0.7389877E+00 -0.1467550E+01 0.5827585E-02 -0.4276904E-02 0.1550681E-02
112 0.522766 0.573361 1.702367 0.7854463E-02 0.2996232E-01 0.7212003E-03 0.7137813E+00 -0.1452950E+01 0.5884827E-02 -0.4279073E-02 0.1605754E-02
118 1.698258 0.559919 0.527879 0.7875506E-02 0.3004456E-01 0.7151093E-03 0.7150089E+00 -0.1437119E+01 0.5902514E-02 -0.4293890E-02 0.1608624E-02
121 1.266590 -1.204785 2.172516 0.2774958E-01 0.1137362E+00 0.1908474E-01 0.1541021E+01 -0.1013309E+02 0.2625895E-01 -0.2408384E-01 0.2175106E-02
122 1.789691 -1.785584 -1.751404 0.1201712E-01 0.5865057E-01 0.2295155E-02 0.7407554E+00 -0.1258838E+01 0.1158533E-01 -0.8508025E-02 0.3077309E-02
129 0.179706 0.156283 -2.965812 0.5227137E-02 0.2082054E-01 0.4884924E-03 0.5210679E+00 -0.2846620E+01 0.3922128E-02 -0.2639121E-02 0.1283007E-02
134 1.173775 -2.179481 1.286183 0.2725076E-01 0.1098818E+00 0.1740571E-01 0.1547575E+01 -0.6524554E+01 0.2539906E-01 -0.2332768E-01 0.2071385E-02
135 2.056562 -2.051268 2.034053 0.1246957E-01 0.5982338E-01 0.2055301E-02 0.7723743E+00 -0.1130297E+01 0.1189581E-01 -0.8835785E-02 0.3060030E-02
138 1.806322 1.767255 1.799078 0.1139329E-01 0.5367282E-01 0.1932950E-02 0.7406403E+00 -0.1267784E+01 0.1060181E-01 -0.7785423E-02 0.2816391E-02
139 2.175890 -1.178913 1.276812 0.2710702E-01 0.1094628E+00 0.1737336E-01 0.1539865E+01 -0.7112165E+01 0.2526706E-01 -0.2316841E-01 0.2098653E-02
140 1.058591 1.434222 -2.217241 0.2483513E-01 0.9388356E-01 0.1070581E-01 0.1551676E+01 -0.2473107E+01 0.2171713E-01 -0.1996337E-01 0.1753760E-02
146 3.025273 0.191057 -0.178227 0.5446915E-02 0.2195960E-01 0.4993354E-03 0.5291431E+00 -0.2026777E+01 0.4144090E-02 -0.2798281E-02 0.1345810E-02
147 1.282774 2.222003 -1.228577 0.2519776E-01 0.9468938E-01 0.1378446E-01 0.1576092E+01 -0.5668244E+02 0.2199986E-01 -0.2032738E-01 0.1672482E-02
149 2.202436 1.422136 -1.050802 0.2549642E-01 0.9733369E-01 0.1180721E-01 0.1563682E+01 -0.2659193E+01 0.2256390E-01 -0.2079439E-01 0.1769517E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.829597 0.552140 -2.824543 0.1528524E+00 0.6257215E+00 0.1288335E+01 0.4812296E+01 0.1158672E-01 0.2297518E+00 -0.3030732E+00 -0.7332143E-01
58 -1.772961 0.559969 1.752024 0.3970520E-01 0.1698679E+00 0.6765002E-01 0.1874624E+01 0.2069541E-01 0.4157958E-01 -0.4069219E-01 0.8873875E-03
59 -1.752254 -0.526244 -1.749511 0.4455962E-01 0.1786556E+00 0.7663926E-01 0.2160225E+01 0.1344091E-01 0.4585661E-01 -0.4704933E-01 -0.1192711E-02
62 -3.048710 -2.015964 -0.894819 0.1189108E+00 0.4816945E+00 0.7604428E+00 0.4113486E+01 0.2036488E-01 0.1628426E+00 -0.2052615E+00 -0.4241894E-01
64 -3.277003 -3.260647 0.056090 0.2047445E+00 0.7722938E+00 0.2259679E+01 0.6346260E+01 0.6098114E-02 0.3329314E+00 -0.4727892E+00 -0.1398579E+00
66 -3.087425 2.040650 0.882587 0.1198849E+00 0.4888168E+00 0.7723200E+00 0.4109049E+01 0.8702597E-02 0.1651600E+00 -0.2081158E+00 -0.4295578E-01
67 -0.492100 0.497806 0.469550 0.1850360E+00 0.4980709E+00 0.1317173E+01 0.8312832E+01 0.1518609E-02 0.2555276E+00 -0.3865375E+00 -0.1310099E+00
70 -3.035045 -0.852180 -2.041490 0.1398024E+00 0.5450710E+00 0.1010648E+01 0.4760850E+01 0.2597515E-01 0.1989702E+00 -0.2616727E+00 -0.6270247E-01
71 -2.837838 -0.575547 1.856067 0.1246176E+00 0.5292878E+00 0.8811995E+00 0.4047809E+01 0.2201854E-01 0.1774836E+00 -0.2226453E+00 -0.4516168E-01
72 -1.762576 1.773628 0.542391 0.4129386E-01 0.1764205E+00 0.7419479E-01 0.1926962E+01 0.1628675E-01 0.4356824E-01 -0.4303135E-01 0.5368927E-03
74 -3.284078 -0.057450 3.280747 0.2035265E+00 0.7665385E+00 0.2228500E+01 0.6330639E+01 0.3520796E-02 0.3299514E+00 -0.4682681E+00 -0.1383167E+00
75 -3.235326 0.083387 -3.243636 0.2279826E+00 0.8367842E+00 0.2784420E+01 0.7006521E+01 0.1302510E-02 0.3837535E+00 -0.5583109E+00 -0.1745574E+00
76 -3.099086 0.886493 2.034293 0.1335882E+00 0.5333112E+00 0.9625701E+00 0.4510722E+01 0.1212713E-01 0.1891193E+00 -0.2449108E+00 -0.5579151E-01
77 -2.820259 0.562402 -1.844780 0.1571421E+00 0.6469560E+00 0.1373152E+01 0.4874081E+01 0.1235886E-01 0.2392142E+00 -0.3166893E+00 -0.7747516E-01
83 -2.030618 0.869924 3.075107 0.1250488E+00 0.5077577E+00 0.8433548E+00 0.4243810E+01 0.8687929E-02 0.1744107E+00 -0.2218821E+00 -0.4747132E-01
86 -2.020920 -3.072287 -0.867498 0.1182446E+00 0.4844455E+00 0.7525712E+00 0.4052011E+01 0.3655394E-02 0.1625317E+00 -0.2039520E+00 -0.4142031E-01
87 -1.813063 -2.846979 0.578729 0.1031575E+00 0.4429487E+00 0.5940156E+00 0.3529892E+01 0.2049993E-01 0.1389732E+00 -0.1672091E+00 -0.2823599E-01
88 -1.758934 -1.746594 -0.538072 0.4135106E-01 0.1770669E+00 0.7463261E-01 0.1924362E+01 0.1719046E-01 0.4370869E-01 -0.4315065E-01 0.5580390E-03
91 -1.865310 2.865730 -0.582370 0.1203538E+00 0.5126636E+00 0.8193928E+00 0.3943485E+01 0.1942906E-01 0.1696806E+00 -0.2111954E+00 -0.4151475E-01
92 -2.046295 3.093226 0.887013 0.1251396E+00 0.5035384E+00 0.8395544E+00 0.4284547E+01 0.8514812E-02 0.1738162E+00 -0.2217477E+00 -0.4793155E-01
93 -2.026424 -0.845053 -3.041346 0.1360391E+00 0.5291444E+00 0.9502695E+00 0.4686104E+01 0.1931723E-01 0.1915085E+00 -0.2507309E+00 -0.5922238E-01
95 -1.832620 -0.579756 2.842665 0.9269148E-01 0.4021945E+00 0.4759924E+00 0.3252696E+01 0.2203268E-01 0.1215414E+00 -0.1425342E+00 -0.2099280E-01
100 -0.873427 -3.079734 -2.019047 0.1353796E+00 0.5451599E+00 0.9952475E+00 0.4511748E+01 0.1556324E-01 0.1933443E+00 -0.2503987E+00 -0.5705435E-01
101 -0.872512 2.028175 3.077196 0.1267378E+00 0.5133345E+00 0.8666320E+00 0.4292626E+01 0.9887515E-02 0.1773705E+00 -0.2264073E+00 -0.4903684E-01
103 -0.553048 -1.751124 -1.746780 0.4214894E-01 0.1807663E+00 0.7811624E-01 0.1945988E+01 0.1881184E-01 0.4478476E-01 -0.4437794E-01 0.4068136E-03
104 -0.562888 -1.843780 2.827296 0.1709351E+00 0.7000692E+00 0.1640498E+01 0.5182318E+01 0.1588917E-01 0.2678441E+00 -0.3606709E+00 -0.9282678E-01
106 -0.897931 3.096687 2.039636 0.1291279E+00 0.5180436E+00 0.8969024E+00 0.4388139E+01 0.1295135E-01 0.1810592E+00 -0.2326075E+00 -0.5154833E-01
108 -0.491595 -0.459206 -0.481289 0.1828232E+00 0.4876168E+00 0.1275544E+01 0.8322487E+01 0.3194241E-02 0.2503605E+00 -0.3788168E+00 -0.1284563E+00
111 0.009678 -0.023876 -2.967121 0.5261986E-02 0.2048403E-01 0.5739310E-03 0.5355261E+00 0.3524836E+01 0.3871077E-02 -0.2621147E-02 0.1249930E-02
115 0.056702 -3.250869 -3.270914 0.2054464E+00 0.7763592E+00 0.2279491E+01 0.6349138E+01 0.3238479E-02 0.3347770E+00 -0.4754642E+00 -0.1406872E+00
116 -0.045760 -3.232113 3.223170 0.2290826E+00 0.8423183E+00 0.2817908E+01 0.7016554E+01 0.1102061E-02 0.3866435E+00 -0.5627075E+00 -0.1760640E+00
119 -0.555416 1.776488 1.753047 0.4084146E-01 0.1750742E+00 0.7253413E-01 0.1906455E+01 0.2019227E-01 0.4308615E-01 -0.4240376E-01 0.6823883E-03
120 -0.580875 1.818663 -2.819438 0.1106454E+00 0.4771780E+00 0.6922732E+00 0.3682606E+01 0.1505953E-01 0.1527488E+00 -0.1862031E+00 -0.3345428E-01
123 0.512350 -1.733048 1.736379 0.4490850E-01 0.1784685E+00 0.7754988E-01 0.2190782E+01 0.1271574E-01 0.4603581E-01 -0.4745450E-01 -0.1418693E-02
124 0.576143 2.849688 1.861739 0.1211065E+00 0.5166321E+00 0.8309744E+00 0.3954071E+01 0.1939604E-01 0.1712220E+00 -0.2132860E+00 -0.4206399E-01
125 -0.067387 3.249464 -3.276882 0.2049087E+00 0.7732775E+00 0.2264003E+01 0.6346659E+01 0.2638769E-02 0.3333683E+00 -0.4734172E+00 -0.1400489E+00
126 0.049475 3.280339 3.285393 0.2042465E+00 0.7698442E+00 0.2247254E+01 0.6340666E+01 0.3803930E-02 0.3316959E+00 -0.4709307E+00 -0.1392348E+00
128 0.452340 -0.455711 0.465683 0.1785834E+00 0.4646957E+00 0.1188296E+01 0.8398075E+01 0.5031564E-03 0.2400555E+00 -0.3639371E+00 -0.1238816E+00
130 0.460448 0.491469 -0.481812 0.1821528E+00 0.4844627E+00 0.1261786E+01 0.8325540E+01 0.5163318E-02 0.2488027E+00 -0.3764897E+00 -0.1276870E+00
131 0.523873 1.765541 -1.739150 0.4245673E-01 0.1809794E+00 0.7906965E-01 0.1967410E+01 0.1783358E-01 0.4499910E-01 -0.4475335E-01 0.2457549E-03
132 0.579979 -2.835972 -1.820398 0.1068066E+00 0.4608307E+00 0.6442613E+00 0.3595303E+01 0.1745113E-01 0.1458395E+00 -0.1764714E+00 -0.3063186E-01
133 0.860605 -3.002193 1.996829 0.1216290E+00 0.4781760E+00 0.7510720E+00 0.4302827E+01 0.3102034E-01 0.1654255E+00 -0.2113071E+00 -0.4588152E-01
136 0.862578 -2.016746 2.992951 0.1325918E+00 0.5206265E+00 0.9084759E+00 0.4563325E+01 0.3728607E-01 0.1857622E+00 -0.2413679E+00 -0.5560562E-01
137 0.883571 3.071570 -2.035678 0.1248733E+00 0.5044105E+00 0.8381346E+00 0.4261985E+01 0.1017226E-01 0.1736430E+00 -0.2211834E+00 -0.4754038E-01
141 0.577582 -1.831814 -2.795874 0.1102232E+00 0.4797313E+00 0.6944371E+00 0.3639737E+01 0.1429938E-01 0.1527092E+00 -0.1854856E+00 -0.3277638E-01
142 2.801033 -1.811417 -0.560307 0.1489219E+00 0.6178185E+00 0.1231891E+01 0.4666773E+01 0.1628230E-01 0.2231039E+00 -0.2917531E+00 -0.6864924E-01
143 1.741654 0.549138 -1.755866 0.4398651E-01 0.1767333E+00 0.7438205E-01 0.2137112E+01 0.2034651E-01 0.4519300E-01 -0.4620268E-01 -0.1009675E-02
144 2.017174 -3.004194 0.848532 0.1427801E+00 0.5571709E+00 0.1063152E+01 0.4823967E+01 0.4264531E-01 0.2048524E+00 -0.2704121E+00 -0.6555967E-01
145 1.844278 -2.816876 -0.565920 0.1591046E+00 0.6575209E+00 0.1417242E+01 0.4895999E+01 0.1217953E-01 0.2437211E+00 -0.3230619E+00 -0.7934083E-01
148 1.738040 1.766321 -0.536364 0.4164805E-01 0.1780986E+00 0.7578970E-01 0.1936172E+01 0.1520930E-01 0.4405099E-01 -0.4357733E-01 0.4736546E-03
150 1.731338 -1.731710 0.525435 0.4425518E-01 0.1761493E+00 0.7481001E-01 0.2166070E+01 0.1130382E-01 0.4525621E-01 -0.4647509E-01 -0.1218879E-02
152 2.017934 -0.859896 2.993778 0.1312924E+00 0.5157081E+00 0.8892199E+00 0.4531849E+01 0.3592091E-01 0.1833310E+00 -0.2377349E+00 -0.5440396E-01
153 2.039564 3.073145 -0.890810 0.1293416E+00 0.5208681E+00 0.9032566E+00 0.4376387E+01 0.1366956E-01 0.1817914E+00 -0.2333657E+00 -0.5157434E-01
154 1.849361 2.844000 0.591040 0.1366770E+00 0.5754830E+00 0.1064593E+01 0.4342500E+01 0.1484020E-01 0.2000403E+00 -0.2562099E+00 -0.5616955E-01
155 1.845135 -0.556809 -2.797787 0.1545074E+00 0.6390352E+00 0.1332843E+01 0.4797378E+01 0.1166474E-01 0.2342431E+00 -0.3087274E+00 -0.7448430E-01
156 1.730996 -0.514312 1.737978 0.4373771E-01 0.1734906E+00 0.7251267E-01 0.2156572E+01 0.1173233E-01 0.4450448E-01 -0.4563630E-01 -0.1131824E-02
157 1.840042 0.566460 2.825599 0.1678643E+00 0.6898516E+00 0.1582112E+01 0.5102559E+01 0.1587696E-01 0.2616423E+00 -0.3508216E+00 -0.8917937E-01
158 2.038571 0.847192 -3.057157 0.1633554E+00 0.6284046E+00 0.1410016E+01 0.5352987E+01 0.3591791E-01 0.2448942E+00 -0.3326872E+00 -0.8779301E-01
159 2.834777 1.819234 0.581558 0.1018812E+00 0.4409746E+00 0.5829008E+00 0.3472881E+01 0.1789171E-01 0.1373063E+00 -0.1643689E+00 -0.2706263E-01
160 3.007480 -2.002600 0.851051 0.1379632E+00 0.5448851E+00 0.9952048E+00 0.4658509E+01 0.4252487E-01 0.1965789E+00 -0.2569364E+00 -0.6035759E-01
161 2.803241 -0.557202 -1.816044 0.1195826E+00 0.4935982E+00 0.7620330E+00 0.4052158E+01 0.1054546E-01 0.1656054E+00 -0.2078113E+00 -0.4220590E-01
162 3.005457 -0.847403 2.000810 0.1268293E+00 0.4979768E+00 0.8242288E+00 0.4430339E+01 0.2902725E-01 0.1749214E+00 -0.2253485E+00 -0.5042717E-01
163 3.240255 -0.085814 -3.232466 0.2287902E+00 0.8402315E+00 0.2806964E+01 0.7019021E+01 0.3846861E-02 0.3857720E+00 -0.5614861E+00 -0.1757141E+00
164 3.230350 0.056505 3.228176 0.2288589E+00 0.8400620E+00 0.2807723E+01 0.7023952E+01 0.1136438E-02 0.3858668E+00 -0.5617181E+00 -0.1758513E+00
165 3.040251 0.830940 -2.024281 0.1527097E+00 0.5973760E+00 0.1230613E+01 0.5032800E+01 0.3166788E-01 0.2248324E+00 -0.3003209E+00 -0.7548842E-01
166 2.830200 0.559813 1.831838 0.1637076E+00 0.6699209E+00 0.1495093E+01 0.5039312E+01 0.1149631E-01 0.2523176E+00 -0.3371551E+00 -0.8483743E-01
167 3.040346 1.992263 -0.869498 0.1061087E+00 0.4372895E+00 0.6019282E+00 0.3747682E+01 0.7066938E-02 0.1411658E+00 -0.1730093E+00 -0.3184346E-01
168 -2.825719 -1.854238 0.585959 0.1335467E+00 0.5688321E+00 0.1023431E+01 0.4226860E+01 0.1242321E-01 0.1949876E+00 -0.2477672E+00 -0.5277956E-01
169 -2.834725 1.832775 -0.578238 0.1045577E+00 0.4502173E+00 0.6121052E+00 0.3551820E+01 0.1879158E-01 0.1416650E+00 -0.1707757E+00 -0.2911068E-01
170 -3.295107 3.273091 -0.062857 0.2048101E+00 0.7716717E+00 0.2260232E+01 0.6354768E+01 0.3033508E-02 0.3329367E+00 -0.4729555E+00 -0.1400188E+00
171 -0.556488 -2.834465 1.830865 0.1616035E+00 0.6635792E+00 0.1456327E+01 0.4978956E+01 0.1219809E-01 0.2482603E+00 -0.3306259E+00 -0.8236554E-01
172 -0.891885 -2.013433 -3.047201 0.1229935E+00 0.4996602E+00 0.8188722E+00 0.4195097E+01 0.2639520E-01 0.1706152E+00 -0.2163153E+00 -0.4570010E-01
173 -0.599322 2.862325 -1.844732 0.1386842E+00 0.5823762E+00 0.1096436E+01 0.4396645E+01 0.1384953E-01 0.2037503E+00 -0.2619065E+00 -0.5815622E-01
174 0.573351 1.832109 2.842085 0.9556098E-01 0.4130306E+00 0.5066159E+00 0.3332463E+01 0.2163957E-01 0.1261888E+00 -0.1491200E+00 -0.2293116E-01
175 0.883467 2.006122 -3.040376 0.9653529E-01 0.4013123E+00 0.4932461E+00 0.3488250E+01 0.6195922E-02 0.1252136E+00 -0.1500991E+00 -0.2488553E-01
176 3.278825 3.253908 0.056878 0.2046917E+00 0.7722935E+00 0.2258314E+01 0.6343533E+01 0.2714339E-02 0.3328435E+00 -0.4726135E+00 -0.1397701E+00
177 3.239445 -3.206849 -0.063856 0.2300079E+00 0.8449215E+00 0.2841225E+01 0.7042090E+01 0.1885910E-02 0.3887374E+00 -0.5662445E+00 -0.1775071E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.117268 -1.131254 1.137000 0.4753200E-02 0.1774456E-01 0.1165389E-03 0.5218250E+00 -0.2876328E+00 0.3343241E-02 -0.2250342E-02 0.1092898E-02
78 -2.378919 0.007123 0.024777 0.4218468E-02 0.1674969E-01 0.1331847E-03 0.4531037E+00 -0.2846082E+00 0.3107838E-02 -0.2028253E-02 0.1079585E-02
80 -0.016244 -2.344451 -0.031376 0.4243627E-02 0.1702667E-01 0.1265149E-03 0.4501723E+00 -0.3278622E+00 0.3157151E-02 -0.2057634E-02 0.1099517E-02
97 -1.136531 1.164588 -1.126192 0.4924469E-02 0.1831453E-01 0.1222318E-03 0.5363106E+00 -0.6395977E-01 0.3461683E-02 -0.2344734E-02 0.1116949E-02
107 0.008737 -0.008112 -2.339646 0.4450068E-02 0.1800132E-01 0.1494598E-03 0.4608786E+00 -0.2939695E+00 0.3345905E-02 -0.2191479E-02 0.1154426E-02
110 -0.011175 2.419793 0.003663 0.4017592E-02 0.1558048E-01 0.1161932E-03 0.4490644E+00 -0.2088393E+00 0.2888274E-02 -0.1881427E-02 0.1006847E-02
113 -0.042299 0.036669 2.360375 0.4153491E-02 0.1672112E-01 0.1246703E-03 0.4422862E+00 -0.4029617E+00 0.3095000E-02 -0.2009720E-02 0.1085280E-02
114 1.106248 -1.134145 -1.101594 0.4823936E-02 0.1857812E-01 0.1266432E-03 0.5108350E+00 -0.2025666E+00 0.3491784E-02 -0.2339039E-02 0.1152745E-02
117 1.125956 1.132061 1.132908 0.4728475E-02 0.1762160E-01 0.1140658E-03 0.5209183E+00 -0.2134151E+00 0.3319410E-02 -0.2233418E-02 0.1085991E-02
127 2.313142 0.030905 -0.007351 0.4428423E-02 0.1803210E-01 0.1404946E-03 0.4563682E+00 -0.3619117E+00 0.3348236E-02 -0.2188448E-02 0.1159788E-02
151 1.926979 -1.922533 1.909093 0.1233158E-01 0.5854903E-01 0.1437243E-02 0.7746841E+00 -0.7797397E+00 0.1164805E-01 -0.8658836E-02 0.2989211E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 123 1 13 2.412375 2.413918 27
2 104 1 24 1.865907 1.866196 25
3 171 1 26 1.887730 1.888050 24
4 136 1 33 1.974741 1.975284 26
5 133 1 39 2.008909 2.009455 24
6 116 1 41 1.760998 1.761009 23
7 103 2 14 2.426949 2.428997 29
8 141 2 21 2.029681 2.029897 25
9 132 2 28 2.041808 2.042012 24
10 172 2 36 1.998135 1.998470 24
11 100 2 37 1.962343 1.962623 27
12 115 2 42 1.802854 1.802867 26
13 131 3 15 2.425845 2.427745 27
14 120 3 23 2.028754 2.028963 25
15 173 3 25 1.943772 1.943961 25
16 175 3 34 2.092008 2.092299 25
17 137 3 40 1.993502 1.993793 26
18 125 3 43 1.804011 1.804017 23
19 119 4 16 2.438962 2.440991 27
20 174 4 22 2.085112 2.085309 25
21 124 4 27 1.996129 1.996311 24
22 101 4 35 1.988182 1.988473 27
23 106 4 38 1.979977 1.980255 26
24 126 4 44 1.805218 1.805225 27
25 150 5 13 2.418579 2.420151 27
26 142 5 18 1.917794 1.918280 25
27 145 5 28 1.893394 1.893722 25
28 160 5 29 1.958445 1.958990 26
29 144 5 39 1.945293 1.945830 24
30 177 5 45 1.759425 1.759434 22
31 148 6 15 2.432435 2.434421 27
32 159 6 20 2.060267 2.060461 25
33 154 6 27 1.949564 1.949765 25
34 167 6 31 2.056160 2.056442 24
35 153 6 40 1.979602 1.979876 25
36 176 6 46 1.804381 1.804387 23
37 72 7 16 2.435801 2.437729 28
38 169 7 19 2.050739 2.050939 24
39 91 7 25 1.998396 1.998557 28
40 66 7 32 2.009063 2.009381 26
41 92 7 38 1.992393 1.992682 28
42 170 7 47 1.804208 1.804213 22
43 88 8 14 2.434947 2.436928 29
44 168 8 17 1.958162 1.958360 25
45 87 8 26 2.055473 2.055667 26
46 62 8 30 2.011378 2.011707 25
47 86 8 37 2.014975 2.015286 26
48 64 8 48 1.804256 1.804266 24
49 59 9 14 2.414172 2.415671 28
50 77 9 19 1.898595 1.898913 27
51 55 9 23 1.909968 1.910294 28
52 70 9 30 1.954213 1.954727 27
53 93 9 36 1.965559 1.966065 27
54 75 9 49 1.762957 1.762971 24
55 58 10 16 2.451112 2.453072 29
56 71 10 17 1.985463 1.985636 24
57 95 10 24 2.096604 2.096803 29
58 76 10 32 1.967248 1.967506 25
59 83 10 35 1.993237 1.993535 27
60 74 10 50 1.806580 1.806591 25
61 156 11 13 2.423919 2.425402 27
62 166 11 20 1.882962 1.883262 25
63 157 11 22 1.872726 1.873026 25
64 162 11 29 1.992474 1.992999 24
65 152 11 33 1.978612 1.979147 25
66 164 11 51 1.761409 1.761421 24
67 143 12 15 2.418701 2.420344 27
68 161 12 18 2.004580 2.004976 25
69 155 12 21 1.905067 1.905434 25
70 165 12 31 1.919208 1.919716 25
71 158 12 34 1.892668 1.893045 24
72 163 12 52 1.761533 1.761545 22
73 128 13 53 1.717295 1.717296 24
74 108 14 53 1.705922 1.705925 25
75 130 15 53 1.707577 1.707581 23
76 67 16 53 1.700298 1.700300 23
77 111 21 23 3.304023 3.307585 35

Timing

Factor
Cpu 199049.39
System 541.50
Elapsed 200617.49


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