GENERAL INFO

Title: /AsTaW As01Ta04W05O31-2H-iso-2593
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114715
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO31Ta4W5
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: -5
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 0.76
System 0.05
Elapsed 2.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.72

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.7461 eV
Kinetic Energy 333.4258 eV
Coulomb (Steric+OrbInt) Energy -46.1234 eV
XC Energy -327.9324 eV
Solvation -31.7120 eV
Total Bonding Energy -371.0881 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048913
Orthogonalized Fragments: 0.00043578782865
SCF: 0.00031175019969

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
-11.31288496 3.81303751 1.83039932 12.07770602

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.90903483 -38.48200698 -17.78791473 -14.04584293 6.81977346 31.95487776

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.346504 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.954 40.896 194.630 284.480
Internal Energy (kcal.mol-1): 0.889 0.889 107.718 109.495
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.472 180.434
G (kJ.mol-1 // kcal.mol-1) -35698.8 // -8532.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.639737 -2.772582 2.246685
W -0.777321 3.686514 -0.628733
W 2.202293 3.454451 1.810287
W 2.123920 0.506784 3.580257
W -2.280801 1.012103 -2.162502
O -3.256435 -3.411526 -0.400368
O 1.932926 1.613251 -4.044968
O 2.705850 5.056255 2.258947
O -0.114992 -0.990311 0.829843
O -1.307840 1.293216 2.217674
O -0.497230 1.384085 -0.507195
O 1.376792 1.215680 1.489149
O 0.363638 0.931986 4.228698
O -2.430787 -0.528877 -1.185462
O 2.195562 -3.323859 -2.105865
O 1.147450 -0.616716 -2.280947
O 5.211285 0.496096 -0.107767
O 2.799393 -1.062771 -0.118257
O -1.845142 3.537368 0.962373
O 1.431419 -1.267478 3.134832
O 0.770207 3.809202 0.638367
O -1.099432 5.346173 -1.017553
O 2.645095 1.488564 -1.252570
O -3.102204 -1.224863 1.416106
O -0.464168 -2.727472 -1.056841
O -3.639552 0.951405 -3.248371
O -0.835516 0.976922 -3.240942
O 2.309895 2.555545 3.445490
O 1.608966 -3.238326 0.808669
O -2.318475 2.816301 -1.589135
O 3.558314 0.346462 2.370508
O 2.923137 0.265034 5.100844
O 3.595495 2.780601 0.910350
O -1.090594 -3.147365 1.774905
O 0.392475 3.193037 -2.015471
O 0.983863 -4.024263 3.406888
Ta 3.488899 0.628346 0.314449
Ta -2.136591 -2.128013 0.183266
Ta 1.174386 1.313370 -2.469704
Ta 1.334757 -2.143356 -1.081615
As -0.234912 0.700087 1.056722
H -1.738396 2.705589 1.533976
H -0.365269 1.141151 3.556682

Total CPs

Type CP Number
3,-3 43
3,-1 60
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.639737 -2.772582 2.246685 0.4361416E+07
2 -0.777321 3.686514 -0.628733 0.4361414E+07
3 2.202293 3.454451 1.810287 0.4361416E+07
4 2.123920 0.506784 3.580257 0.4361414E+07
5 -2.280801 1.012103 -2.162502 0.4361416E+07
6 -3.256435 -3.411526 -0.400368 0.3191010E+03
7 1.932926 1.613251 -4.044968 0.3191779E+03
8 2.705850 5.056255 2.258947 0.3193281E+03
9 -0.114992 -0.990311 0.829843 0.3190530E+03
10 -1.307840 1.293216 2.217674 0.3192244E+03
11 -0.497230 1.384085 -0.507195 0.3190053E+03
12 1.376792 1.215680 1.489149 0.3189753E+03
13 0.363638 0.931986 4.228698 0.3187546E+03
14 -2.430787 -0.528877 -1.185462 0.3188622E+03
15 2.195562 -3.323859 -2.105865 0.3191400E+03
16 1.147450 -0.616716 -2.280947 0.3187989E+03
17 5.211285 0.496096 -0.107767 0.3191643E+03
18 2.799393 -1.062771 -0.118257 0.3188545E+03
19 -1.845142 3.537368 0.962373 0.3187591E+03
20 1.431419 -1.267478 3.134832 0.3187821E+03
21 0.770207 3.809202 0.638367 0.3187988E+03
22 -1.099432 5.346173 -1.017553 0.3193499E+03
23 2.645095 1.488564 -1.252570 0.3188195E+03
24 -3.102204 -1.224863 1.416106 0.3191163E+03
25 -0.464168 -2.727472 -1.056841 0.3189111E+03
26 -3.639552 0.951405 -3.248371 0.3193098E+03
27 -0.835516 0.976922 -3.240942 0.3190476E+03
28 2.309895 2.555545 3.445490 0.3189778E+03
29 1.608966 -3.238326 0.808669 0.3190746E+03
30 -2.318475 2.816301 -1.589135 0.3189434E+03
31 3.558314 0.346462 2.370508 0.3189563E+03
32 2.923137 0.265034 5.100844 0.3193486E+03
33 3.595495 2.780601 0.910350 0.3191140E+03
34 -1.090594 -3.147365 1.774905 0.3189896E+03
35 0.392475 3.193037 -2.015471 0.3189613E+03
36 0.983863 -4.024263 3.406888 0.3193105E+03
37 3.488899 0.628346 0.314449 0.3882647E+07
38 -2.136591 -2.128013 0.183266 0.3882645E+07
39 1.174386 1.313370 -2.469704 0.3882647E+07
40 1.334757 -2.143356 -1.081615 0.3882647E+07
41 -0.234912 0.700087 1.056722 0.4276094E+05
42 -1.738396 2.705589 1.533976 0.4222002E+00
43 -0.365269 1.141151 3.556682 0.4234471E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.281065 -1.286801 -0.533264 0.8314550E-01 0.3756106E+00 0.3963752E+00 0.2905850E+01 0.2798319E-01 0.1080796E+00 -0.1222566E+00 -0.1417696E-01
46 -1.105788 -1.505898 0.516149 0.4469529E-01 0.1896770E+00 0.8889905E-01 0.2045038E+01 0.3573223E-01 0.4777520E-01 -0.4813114E-01 -0.3559479E-03
47 -2.354813 0.187142 -1.633865 0.1848455E+00 0.7634957E+00 0.1941224E+01 0.5413622E+01 0.3366579E-01 0.2994692E+00 -0.4080644E+00 -0.1085952E+00
50 -3.015682 0.979163 -2.749634 0.2417385E+00 0.8865981E+00 0.3144511E+01 0.7291153E+01 0.9309566E-02 0.4171131E+00 -0.6125767E+00 -0.1954636E+00
51 -2.652870 -1.641695 0.846351 0.2030970E+00 0.7944179E+00 0.2276217E+01 0.6086999E+01 0.2103278E-01 0.3338872E+00 -0.4691699E+00 -0.1352827E+00
52 -2.286989 1.971596 -1.846835 0.1616705E+00 0.6283493E+00 0.1394319E+01 0.5261745E+01 0.5168392E-01 0.2424838E+00 -0.3278802E+00 -0.8539646E-01
56 -1.372567 1.195310 -1.285849 0.4029732E-01 0.1583054E+00 0.5796483E-01 0.2061790E+01 0.6170581E-01 0.3998392E-01 -0.4039149E-01 -0.4075698E-03
57 -1.498184 0.993439 -2.736114 0.2040803E+00 0.7597496E+00 0.2241149E+01 0.6416199E+01 0.3705762E-01 0.3297376E+00 -0.4695378E+00 -0.1398002E+00
58 -1.580870 3.207348 -1.131938 0.1199951E+00 0.4546083E+00 0.7145090E+00 0.4425020E+01 0.1432737E-01 0.1595868E+00 -0.2055216E+00 -0.4593476E-01
59 -1.760787 2.889505 1.405174 0.3001946E+00 -0.1478314E+01 0.4997129E+01 -0.6273615E+01 0.9973644E-03 0.1400465E+00 -0.6496716E+00 -0.5096251E+00
60 -1.577108 2.250517 1.730093 0.5632880E-01 0.1367882E+00 0.1329529E+00 0.4169802E+01 0.1377710E-01 0.4656384E-01 -0.5893065E-01 -0.1236680E-01
61 -0.151774 3.404056 -1.361450 0.1675475E+00 0.6704371E+00 0.1537928E+01 0.5233817E+01 0.5040553E-01 0.2579456E+00 -0.3482819E+00 -0.9033629E-01
63 -1.331300 3.576083 0.223206 0.1519424E+00 0.5979057E+00 0.1238843E+01 0.4986304E+01 0.8573994E-01 0.2238734E+00 -0.2982704E+00 -0.7439701E-01
66 -0.754582 0.988045 1.619431 0.1914849E+00 0.4944472E+00 0.1319547E+01 0.8865793E+01 0.1367818E-01 0.2650606E+00 -0.4065095E+00 -0.1414488E+00
67 -0.642295 1.178798 3.107237 0.5430420E-01 0.1344251E+00 0.1221313E+00 0.3991982E+01 0.8470970E-02 0.4476345E-01 -0.5592063E-01 -0.1115718E-01
68 -0.952273 4.583238 -0.839860 0.2452857E+00 0.9184466E+00 0.3298364E+01 0.7211289E+01 0.6716215E-02 0.4290404E+00 -0.6284692E+00 -0.1994288E+00
71 -0.176019 -0.115706 0.953345 0.1808179E+00 0.4774861E+00 0.1227301E+01 0.8344263E+01 0.7485306E-02 0.2455922E+00 -0.3718130E+00 -0.1262207E+00
72 -0.339835 -1.824228 -0.093670 0.2538845E-01 0.1009541E+00 0.1686915E-01 0.1496981E+01 0.3213095E+01 0.2312262E-01 -0.2100671E-01 0.2115912E-02
74 -0.628551 2.493512 -0.533819 0.5733465E-01 0.2264103E+00 0.1351464E+00 0.2594650E+01 0.2666448E-01 0.6221237E-01 -0.6782216E-01 -0.5609791E-02
76 -0.289403 -2.962276 1.985037 0.1902318E+00 0.7163370E+00 0.1929085E+01 0.6052957E+01 0.5269329E-01 0.3000544E+00 -0.4210245E+00 -0.1209701E+00
77 0.372487 -2.447333 -1.057449 0.1630809E+00 0.6379663E+00 0.1439420E+01 0.5257998E+01 0.2333284E-01 0.2460955E+00 -0.3326993E+00 -0.8660388E-01
78 0.331006 1.338041 -1.439058 0.3045376E-01 0.1210648E+00 0.3268443E-01 0.1690429E+01 0.1010095E+00 0.2870461E-01 -0.2714302E-01 0.1561591E-02
80 -0.201461 1.094719 3.704227 0.3016904E+00 -0.1491968E+01 0.5049053E+01 -0.6267910E+01 0.1879850E-02 0.1409854E+00 -0.6549629E+00 -0.5139775E+00
85 1.235246 -1.325319 -1.709967 0.1346473E+00 0.5717443E+00 0.1048471E+01 0.4263250E+01 0.1502581E-01 0.1968527E+00 -0.2507694E+00 -0.5391667E-01
87 0.825208 -3.449351 2.874174 0.2412227E+00 0.8923175E+00 0.3153233E+01 0.7218676E+01 0.1905319E-02 0.4171092E+00 -0.6111390E+00 -0.1940298E+00
88 0.537920 0.950650 1.263912 0.1665089E+00 0.4227859E+00 0.9895739E+00 0.8214004E+01 0.1246316E-02 0.2151629E+00 -0.3246292E+00 -0.1094664E+00
89 0.112853 1.140964 -2.852898 0.7546941E-01 0.3270202E+00 0.3023075E+00 0.2840034E+01 0.3616319E-01 0.9320122E-01 -0.1046474E+00 -0.1144617E-01
90 1.157733 -3.017833 1.467543 0.2087258E+00 0.7691619E+00 0.2332675E+01 0.6579944E+01 0.4380031E-01 0.3390704E+00 -0.4858503E+00 -0.1467799E+00
91 0.568684 -1.539733 -0.113597 0.2530422E-01 0.9953897E-01 0.1947759E-01 0.1509877E+01 0.4394237E+00 0.2285198E-01 -0.2081922E-01 0.2032764E-02
93 1.057521 -1.964563 2.712851 0.1456052E+00 0.6237856E+00 0.1210401E+01 0.4451836E+01 0.3357109E-01 0.2196722E+00 -0.2833981E+00 -0.6372584E-01
94 0.249218 -1.824370 1.536716 0.4621073E-01 0.1843420E+00 0.8257257E-01 0.2224472E+01 0.5912690E-01 0.4780965E-01 -0.4953380E-01 -0.1724152E-02
95 0.756131 2.295076 -2.218178 0.9837449E-01 0.4049679E+00 0.5123307E+00 0.3567221E+01 0.2055096E-01 0.1276867E+00 -0.1541315E+00 -0.2644476E-01
99 1.434578 3.633906 1.184222 0.1590360E+00 0.6802691E+00 0.1456790E+01 0.4728878E+01 0.3947113E-01 0.2474161E+00 -0.3247649E+00 -0.7734881E-01
100 2.103339 -1.568265 -0.571502 0.1025829E+00 0.4418160E+00 0.5838232E+00 0.3506144E+01 0.5976967E-01 0.1381806E+00 -0.1659072E+00 -0.2772660E-01
101 1.745942 2.304291 1.643613 0.4639509E-01 0.1813369E+00 0.8066376E-01 0.2276392E+01 0.4396252E-01 0.4742256E-01 -0.4951090E-01 -0.2088336E-02
102 1.797403 -2.779395 -1.633043 0.2164119E+00 0.7904618E+00 0.2473319E+01 0.6800394E+01 0.9872601E-02 0.3557208E+00 -0.5138262E+00 -0.1581054E+00
103 1.461072 -2.703096 -0.085210 0.7079378E-01 0.3081507E+00 0.2641132E+00 0.2709205E+01 0.3355902E-01 0.8614359E-01 -0.9524951E-01 -0.9105917E-02
106 2.216025 1.582309 3.487105 0.1067634E+00 0.4020663E+00 0.5470793E+00 0.4118000E+01 0.7118213E-02 0.1359989E+00 -0.1714813E+00 -0.3548235E-01
107 1.952982 1.397802 -1.813843 0.1474097E+00 0.6227279E+00 0.1261629E+01 0.4551889E+01 0.1435004E-01 0.2218958E+00 -0.2881097E+00 -0.6621386E-01
108 2.474510 4.320664 2.053294 0.2431917E+00 0.9002436E+00 0.3210507E+01 0.7252722E+01 0.3655795E-02 0.4220913E+00 -0.6191217E+00 -0.1970304E+00
109 2.949992 3.085698 1.324488 0.2121766E+00 0.7760712E+00 0.2403283E+01 0.6702049E+01 0.3875033E-01 0.3460647E+00 -0.4981115E+00 -0.1520469E+00
110 2.254305 2.959294 2.677049 0.1727546E+00 0.6602219E+00 0.1590303E+01 0.5592927E+01 0.6219877E-01 0.2638942E+00 -0.3627329E+00 -0.9883872E-01
111 3.110880 -0.270548 0.079012 0.1641057E+00 0.6853968E+00 0.1562363E+01 0.4945506E+01 0.2101525E-01 0.2554676E+00 -0.3395859E+00 -0.8411834E-01
112 3.510748 0.485861 1.396288 0.1008530E+00 0.4119127E+00 0.5372094E+00 0.3655579E+01 0.1068448E-01 0.1313929E+00 -0.1598077E+00 -0.2841476E-01
113 3.524576 1.749691 0.639832 0.6572814E-01 0.2839381E+00 0.2206698E+00 0.2598015E+01 0.4086809E-01 0.7805950E-01 -0.8513447E-01 -0.7074973E-02
114 2.876875 0.427412 2.918913 0.1665403E+00 0.6611263E+00 0.1508444E+01 0.5254452E+01 0.5086718E-01 0.2549317E+00 -0.3445819E+00 -0.8965016E-01
115 3.032517 1.082427 -0.512874 0.1269755E+00 0.5321394E+00 0.9109005E+00 0.4153882E+01 0.3344261E-01 0.1807917E+00 -0.2285486E+00 -0.4775689E-01
116 4.416363 0.557297 0.087397 0.2197815E+00 0.8124591E+00 0.2578805E+01 0.6788863E+01 0.3480427E-02 0.3652296E+00 -0.5273443E+00 -0.1621148E+00
117 -1.573105 -2.650790 1.008117 0.7923336E-01 0.3342429E+00 0.3288697E+00 0.3013454E+01 0.1385777E-01 0.9767487E-01 -0.1117890E+00 -0.1411415E-01
118 -2.737956 -2.818459 -0.129306 0.2070190E+00 0.7807270E+00 0.2308945E+01 0.6394368E+01 0.2640080E-01 0.3381318E+00 -0.4810818E+00 -0.1429500E+00
119 -1.250066 -2.434596 -0.464565 0.8137950E-01 0.3429357E+00 0.3360134E+00 0.3070852E+01 0.9830881E-02 0.1010353E+00 -0.1163367E+00 -0.1530139E-01
120 0.040001 3.739402 0.042838 0.1178902E+00 0.4912274E+00 0.7552101E+00 0.3976127E+01 0.3950979E-01 0.1632538E+00 -0.2037008E+00 -0.4044699E-01
122 -0.365482 1.027879 0.304702 0.1739270E+00 0.4516070E+00 0.1113477E+01 0.8269210E+01 0.1105353E-01 0.2308692E+00 -0.3488367E+00 -0.1179675E+00
123 1.157657 0.287559 -2.359367 0.1395797E+00 0.5868915E+00 0.1117300E+01 0.4409871E+01 0.2551310E-01 0.2056534E+00 -0.2645840E+00 -0.5893054E-01
124 1.177896 0.739492 3.892113 0.1512893E+00 0.5939604E+00 0.1225335E+01 0.4983520E+01 0.8273428E-01 0.2223273E+00 -0.2961645E+00 -0.7383720E-01
125 1.710620 0.860963 2.500938 0.5658219E-01 0.2217091E+00 0.1292605E+00 0.2591965E+01 0.3190400E-01 0.6089578E-01 -0.6636429E-01 -0.5468504E-02
126 1.582947 1.474803 -3.318550 0.2224677E+00 0.8125622E+00 0.2624128E+01 0.6926837E+01 0.8041057E-03 0.3699473E+00 -0.5367540E+00 -0.1668067E+00
127 1.749808 -0.429593 3.333915 0.1331751E+00 0.5558085E+00 0.9854760E+00 0.4305856E+01 0.3686996E-01 0.1923527E+00 -0.2457533E+00 -0.5340060E-01
128 2.380052 0.917333 0.903020 0.3755147E-01 0.1540894E+00 0.5608752E-01 0.1883151E+01 0.5251356E-01 0.3777215E-01 -0.3702193E-01 0.7502149E-03
129 2.556597 0.377670 4.402228 0.2453355E+00 0.9161633E+00 0.3292693E+01 0.7231707E+01 0.4719090E-02 0.4287533E+00 -0.6284657E+00 -0.1997124E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.907351 -2.011640 1.032853 0.2566307E-01 0.1010770E+00 0.1062055E-01 0.1522211E+01 -0.1866593E+01 0.2325703E-01 -0.2124480E-01 0.2012228E-02
48 -0.306494 1.213904 -1.874110 0.1884024E-01 0.6595558E-01 0.4501381E-02 0.1393710E+01 -0.1872627E+01 0.1482272E-01 -0.1315654E-01 0.1666177E-02
49 -0.599290 -0.648616 -1.563227 0.3032236E-02 0.1157234E-01 0.1037674E-03 0.3782657E+00 -0.1298052E+01 0.2111116E-02 -0.1329147E-02 0.7819693E-03
53 -1.435284 1.958210 -1.118548 0.2917667E-01 0.1161424E+00 0.1907445E-01 0.1640647E+01 -0.5594609E+01 0.2729660E-01 -0.2555760E-01 0.1739006E-02
54 -1.255589 -0.166765 -0.172061 0.8617873E-02 0.3276079E-01 0.9027120E-03 0.7619485E+00 -0.1506439E+01 0.6500216E-02 -0.4810235E-02 0.1689981E-02
62 -1.083130 2.190419 0.734363 0.1288690E-01 0.5131442E-01 0.2181308E-02 0.9512354E+00 -0.1492629E+01 0.1058624E-01 -0.8343876E-02 0.2242365E-02
64 0.380869 2.301454 0.643217 0.1004601E-01 0.3916565E-01 0.1247233E-02 0.8229324E+00 -0.1460696E+01 0.7870554E-02 -0.5949695E-02 0.1920859E-02
65 0.353100 0.989342 2.672125 0.1322354E-01 0.5246678E-01 0.2277021E-02 0.9711995E+00 -0.1490424E+01 0.1086762E-01 -0.8618540E-02 0.2249077E-02
69 1.449381 -0.286442 0.566265 0.6901035E-02 0.2565815E-01 0.4978281E-03 0.6718075E+00 -0.1389133E+01 0.4994581E-02 -0.3574624E-02 0.1419957E-02
70 0.830613 -0.304471 2.060187 0.1011744E-01 0.3910326E-01 0.1243746E-02 0.8340353E+00 -0.1464805E+01 0.7876106E-02 -0.5976396E-02 0.1899709E-02
73 -0.584520 -1.839619 -0.030195 0.2513045E-01 0.9270727E-01 0.1154628E-01 0.1602629E+01 -0.3419187E+01 0.2164185E-01 -0.2010689E-01 0.1534965E-02
75 0.403792 -0.174242 -0.715016 0.5572086E-02 0.1976154E-01 0.2887657E-03 0.6106917E+00 -0.1365388E+01 0.3796433E-02 -0.2652479E-02 0.1143953E-02
79 1.245500 1.260235 -0.256831 0.6573020E-02 0.2415466E-01 0.4276601E-03 0.6579916E+00 -0.1358478E+01 0.4688009E-02 -0.3337353E-02 0.1350657E-02
81 2.147636 -0.057422 -1.172611 0.1067225E-01 0.4521647E-01 0.1399271E-02 0.7883941E+00 -0.1282049E+01 0.9021428E-02 -0.6738739E-02 0.2282689E-02
82 0.238001 1.886581 -1.475065 0.2460777E-01 0.9323074E-01 0.8912788E-02 0.1538773E+01 -0.1823225E+01 0.2151600E-01 -0.1972431E-01 0.1791688E-02
86 2.108514 -0.975747 1.524146 0.4018949E-02 0.1543218E-01 0.2328282E-03 0.4536351E+00 -0.1805069E+01 0.2863721E-02 -0.1869397E-02 0.9943243E-03
92 0.778955 -2.010160 0.410834 0.1707219E-01 0.5901392E-01 0.3152700E-02 0.1321724E+01 -0.1617057E+01 0.1308566E-01 -0.1141784E-01 0.1667821E-02
97 1.527883 2.586371 -0.394362 0.3934380E-02 0.1533537E-01 0.2224333E-03 0.4406016E+00 -0.1687843E+01 0.2837428E-02 -0.1841013E-02 0.9964146E-03
98 2.593733 0.773134 1.483726 0.2711966E-01 0.1044741E+00 0.1149758E-01 0.1614650E+01 -0.1883413E+01 0.2444106E-01 -0.2276359E-01 0.1677463E-02
104 1.852154 1.772076 2.512811 0.3011159E-01 0.1205558E+00 0.2047876E-01 0.1665896E+01 -0.5188104E+01 0.2846069E-01 -0.2678244E-01 0.1678258E-02
105 2.597789 1.709970 1.048650 0.2008923E-01 0.6957161E-01 0.4891182E-02 0.1470460E+01 -0.1801951E+01 0.1585786E-01 -0.1432282E-01 0.1535041E-02
121 0.203013 -1.741782 -0.195608 0.2355173E-01 0.8676079E-01 0.9209063E-02 0.1536954E+01 -0.2550011E+01 0.2001627E-01 -0.1834235E-01 0.1673926E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.518717 -0.546693 -1.278575 0.2984208E-02 0.1144235E-01 0.6853119E-04 0.3725175E+00 -0.6745275E+00 0.2084661E-02 -0.1308735E-02 0.7759258E-03
83 1.815265 -0.774241 1.412675 0.3891284E-02 0.1522451E-01 0.1297707E-03 0.4357371E+00 -0.3027671E+00 0.2813831E-02 -0.1821533E-02 0.9922976E-03
84 1.202211 0.190174 -0.374439 0.3809249E-02 0.1337020E-01 0.6680420E-04 0.4788588E+00 -0.2638789E+00 0.2495135E-02 -0.1647720E-02 0.8474153E-03
96 1.313519 2.287368 -0.235244 0.3780823E-02 0.1492036E-01 0.1181694E-03 0.4237839E+00 -0.3404696E+00 0.2750185E-02 -0.1770280E-02 0.9799045E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 94 1 13 2.398655 2.401137 29
2 93 1 24 1.918568 1.918789 25
3 90 1 33 1.795610 1.795795 25
4 76 1 39 1.832235 1.832563 25
5 87 1 41 1.741034 1.741042 22
6 118 2 5 1.800578 1.800613 24
7 74 3 15 2.322585 2.324159 29
8 63 3 23 1.922005 1.923635 25
9 120 3 25 2.003855 2.004089 27
10 68 3 26 1.734764 1.734783 25
11 58 3 34 2.013654 2.014440 26
12 61 3 40 1.880156 1.880718 27
13 128 4 16 2.487142 2.488875 29
14 116 4 21 1.778306 1.778314 23
15 111 4 22 1.876840 1.877029 24
16 115 4 27 1.976747 1.976920 24
17 112 4 35 2.076452 2.076789 27
18 113 4 38 2.235769 2.236593 26
19 46 5 13 2.408171 2.410217 28
20 44 5 18 2.125372 2.125521 28
21 51 5 28 1.807756 1.807802 24
22 119 5 29 2.166614 2.166993 27
23 117 5 39 2.160209 2.160826 28
24 126 6 8 1.773913 1.773923 24
25 78 6 15 2.578903 2.580837 29
26 123 6 20 1.939481 1.939672 27
27 107 6 27 1.917054 1.917291 27
28 89 6 31 2.178924 2.179740 27
29 95 6 40 2.085872 2.086238 26
30 108 7 9 1.737999 1.738004 21
31 101 7 16 2.407630 2.409701 29
32 99 7 25 1.884175 1.884373 26
33 110 7 32 1.869091 1.869593 26
34 109 7 38 1.790244 1.790389 23
35 125 10 16 2.330980 2.332300 29
36 124 10 17 1.923504 1.925187 27
37 127 10 24 1.956008 1.956271 26
38 106 10 32 2.061594 2.062256 27
39 114 10 35 1.883264 1.883857 25
40 129 10 37 1.734755 1.734771 23
41 91 11 13 2.661759 2.663797 29
42 102 11 19 1.784281 1.784298 24
43 85 11 20 1.950413 1.950610 26
44 100 11 22 2.059340 2.059515 24
45 77 11 29 1.891544 1.891822 25
46 103 11 33 2.201664 2.202436 26
47 56 12 15 2.461613 2.463319 29
48 47 12 18 1.830770 1.830875 23
49 50 12 30 1.740402 1.740414 24
50 57 12 31 1.803641 1.803860 27
51 52 12 34 1.893488 1.894018 25
52 72 13 29 2.588287 2.592890 29
53 71 13 36 1.709766 1.709889 25
54 66 14 36 1.688427 1.688471 24
55 60 14 42 1.627151 1.632889 23
56 67 14 43 1.644538 1.650156 24
57 122 15 36 1.726992 1.727046 24
58 88 16 36 1.746544 1.746597 24
59 80 17 43 1.013242 1.013323 19
60 59 23 42 1.014880 1.014953 19

Timing

Factor
Cpu 186282.25
System 911.71
Elapsed 188616.28


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