GENERAL INFO

Title: /AsTaW As01Ta03W09O40-0H-iso-433
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114922
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta3W9
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: -6
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 1.49
System 0.07
Elapsed 2.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.71
System 0.06
Elapsed 4.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.07
Elapsed 1.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.10
Elapsed 3.68

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -401.9480 eV
Kinetic Energy 426.8630 eV
Coulomb (Steric+OrbInt) Energy -41.1271 eV
XC Energy -416.6477 eV
Solvation -41.9842 eV
Total Bonding Energy -474.8439 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065007
Orthogonalized Fragments: 0.00053628914018
SCF: 0.00035209958270

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
3.16259970 -0.23791541 -3.52495778 4.74172626

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.74668411 -1.01461490 -14.67278067 -0.39725095 1.17636186 10.14393506

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.699989 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.769 41.987 230.086 321.842
Internal Energy (kcal.mol-1): 0.889 0.889 123.010 124.788
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.646 229.607
G (kJ.mol-1 // kcal.mol-1) -45692.4 // -10920.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.095299 -2.549660 2.578506
W -0.121354 -2.565558 -2.559665
W 0.088955 2.555568 -2.561946
W -0.116558 2.564180 2.583351
W 2.557099 -2.563833 0.131560
W 2.547175 2.560366 -0.085401
W -2.581770 -0.108409 -2.554152
W -2.586729 0.109064 2.552170
W 2.550964 0.107135 -2.544339
Ta -2.582982 2.596595 0.114499
Ta -2.577257 -2.593223 -0.109884
Ta 2.592140 -0.110733 2.588233
O 0.980928 -0.989975 0.980684
O -0.991639 -0.978068 -0.984303
O 0.973513 0.982791 -0.964403
O -0.988676 0.970849 0.987765
O -3.049900 -1.152851 1.220933
O 3.007830 -1.155089 -1.151013
O -3.040850 1.151945 -1.220110
O 3.058739 1.210674 1.126956
O 1.159065 -1.140122 -2.999663
O 1.160100 1.212846 3.015022
O -1.128590 1.136446 -3.022751
O -1.140784 -1.146794 3.031732
O -1.148226 3.056123 -1.223731
O -1.131286 -3.028567 1.193845
O 1.154132 3.041835 1.140486
O 1.148414 -2.986892 -1.160955
O 3.465728 -1.569407 1.473712
O -3.446954 -1.506939 -1.589715
O 3.411672 1.519461 -1.523636
O -3.452454 1.504787 1.585133
O 1.512198 -1.570453 3.442675
O 1.525679 1.496267 -3.420731
O -1.498555 1.519428 3.436533
O -1.484027 -1.507893 -3.436491
O -1.484106 -3.464101 -1.580555
O -1.479684 3.453295 1.555631
O 1.515059 -3.435297 1.506311
O 1.515886 3.402494 -1.546917
O -0.225640 -3.770424 3.776293
O 0.255188 -3.736553 -3.788919
O -0.193662 3.732894 -3.810573
O 0.218148 3.770508 3.790851
O 3.727260 -3.794260 -0.241638
O 3.740159 3.797130 0.181612
O -3.821628 3.830962 -0.191808
O -3.808165 -3.835376 0.199213
O -3.729936 0.215932 -3.820326
O -3.737081 -0.211206 3.816633
O 3.833164 0.203450 3.820035
O 3.763449 -0.220795 -3.745609
As -0.009549 -0.011145 0.008956

Total CPs

Type CP Number
3,-3 53
3,-1 79
3,+1 38
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.095299 -2.549660 2.578506 0.4361414E+07
2 -0.121354 -2.565558 -2.559665 0.4361414E+07
3 0.088955 2.555568 -2.561946 0.4361414E+07
4 -0.116558 2.564180 2.583351 0.4361414E+07
5 2.557099 -2.563833 0.131560 0.4361414E+07
6 2.547175 2.560366 -0.085401 0.4361414E+07
7 -2.581770 -0.108409 -2.554152 0.4361414E+07
8 -2.586729 0.109064 2.552170 0.4361414E+07
9 2.550964 0.107135 -2.544339 0.4361414E+07
10 -2.582982 2.596595 0.114499 0.3882646E+07
11 -2.577257 -2.593223 -0.109884 0.3882646E+07
12 2.592140 -0.110733 2.588233 0.3882646E+07
13 0.980928 -0.989975 0.980684 0.3190157E+03
14 -0.991639 -0.978068 -0.984303 0.3190139E+03
15 0.973513 0.982791 -0.964403 0.3190232E+03
16 -0.988676 0.970849 0.987765 0.3190212E+03
17 -3.049900 -1.152851 1.220933 0.3188579E+03
18 3.007830 -1.155089 -1.151013 0.3188606E+03
19 -3.040850 1.151945 -1.220110 0.3188590E+03
20 3.058739 1.210674 1.126956 0.3188704E+03
21 1.159065 -1.140122 -2.999663 0.3188670E+03
22 1.160100 1.212846 3.015022 0.3188540E+03
23 -1.128590 1.136446 -3.022751 0.3188619E+03
24 -1.140784 -1.146794 3.031732 0.3188572E+03
25 -1.148226 3.056123 -1.223731 0.3188626E+03
26 -1.131286 -3.028567 1.193845 0.3188564E+03
27 1.154132 3.041835 1.140486 0.3188589E+03
28 1.148414 -2.986892 -1.160955 0.3188619E+03
29 3.465728 -1.569407 1.473712 0.3189360E+03
30 -3.446954 -1.506939 -1.589715 0.3189302E+03
31 3.411672 1.519461 -1.523636 0.3189469E+03
32 -3.452454 1.504787 1.585133 0.3189280E+03
33 1.512198 -1.570453 3.442675 0.3189243E+03
34 1.525679 1.496267 -3.420731 0.3189501E+03
35 -1.498555 1.519428 3.436533 0.3189398E+03
36 -1.484027 -1.507893 -3.436491 0.3189453E+03
37 -1.484106 -3.464101 -1.580555 0.3189332E+03
38 -1.479684 3.453295 1.555631 0.3189246E+03
39 1.515059 -3.435297 1.506311 0.3189417E+03
40 1.515886 3.402494 -1.546917 0.3189477E+03
41 -0.225640 -3.770424 3.776293 0.3193054E+03
42 0.255188 -3.736553 -3.788919 0.3193123E+03
43 -0.193662 3.732894 -3.810573 0.3193105E+03
44 0.218148 3.770508 3.790851 0.3193083E+03
45 3.727260 -3.794260 -0.241638 0.3193157E+03
46 3.740159 3.797130 0.181612 0.3193132E+03
47 -3.821628 3.830962 -0.191808 0.3191774E+03
48 -3.808165 -3.835376 0.199213 0.3191760E+03
49 -3.729936 0.215932 -3.820326 0.3193076E+03
50 -3.737081 -0.211206 3.816633 0.3193111E+03
51 3.833164 0.203450 3.820035 0.3191724E+03
52 3.763449 -0.220795 -3.745609 0.3193187E+03
53 -0.009549 -0.011145 0.008956 0.4276081E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.750146 0.529350 1.734292 0.4646015E-01 0.1886575E+00 0.8584520E-01 0.2193175E+01 0.1422850E-01 0.4868288E-01 -0.5020138E-01 -0.1518497E-02
57 -1.749470 -0.533437 -1.733318 0.4624617E-01 0.1884034E+00 0.8515059E-01 0.2179301E+01 0.1514884E-01 0.4850839E-01 -0.4991593E-01 -0.1407542E-02
63 -3.208683 -0.063299 3.235993 0.2428085E+00 0.8874826E+00 0.3174889E+01 0.7337697E+01 0.1491593E-02 0.4192504E+00 -0.6166301E+00 -0.1973797E+00
67 -3.031951 0.854424 2.026061 0.1575041E+00 0.6128383E+00 0.1315965E+01 0.5165199E+01 0.3102771E-01 0.2340327E+00 -0.3148559E+00 -0.8082314E-01
69 -3.239732 -3.261850 0.055667 0.2210198E+00 0.8229549E+00 0.2626160E+01 0.6765333E+01 0.2183799E-02 0.3691410E+00 -0.5325432E+00 -0.1634022E+00
70 -3.023369 -2.009373 -0.890847 0.1124954E+00 0.4643551E+00 0.6863930E+00 0.3890339E+01 0.8667530E-02 0.1526633E+00 -0.1892378E+00 -0.3657452E-01
73 -2.813971 1.829009 -0.591931 0.1125222E+00 0.4909993E+00 0.7292743E+00 0.3680690E+01 0.2115875E-01 0.1571339E+00 -0.1915180E+00 -0.3438407E-01
74 -3.029100 2.009601 0.890486 0.1134523E+00 0.4683319E+00 0.6999666E+00 0.3912145E+01 0.9643350E-02 0.1543962E+00 -0.1917095E+00 -0.3731327E-01
76 -2.816231 -1.827652 0.594265 0.1131129E+00 0.4927506E+00 0.7370057E+00 0.3699754E+01 0.2018837E-01 0.1580858E+00 -0.1929839E+00 -0.3489812E-01
77 -3.249723 3.261048 -0.049526 0.2213380E+00 0.8226597E+00 0.2631222E+01 0.6784009E+01 0.1972186E-02 0.3696487E+00 -0.5336325E+00 -0.1639838E+00
79 -3.026846 -0.855196 -2.029455 0.1574075E+00 0.6117719E+00 0.1312957E+01 0.5168917E+01 0.3038103E-01 0.2337202E+00 -0.3144975E+00 -0.8077727E-01
80 1.726363 0.534914 -1.717874 0.4642863E-01 0.1884167E+00 0.8550172E-01 0.2193497E+01 0.1099066E-01 0.4862325E-01 -0.5014233E-01 -0.1519082E-02
81 -2.819830 -0.564590 1.837683 0.1592257E+00 0.6572351E+00 0.1422583E+01 0.4904346E+01 0.8251297E-02 0.2438437E+00 -0.3233786E+00 -0.7953493E-01
82 0.847715 -3.000663 1.999202 0.1281685E+00 0.4977162E+00 0.8385673E+00 0.4510938E+01 0.2592199E-01 0.1765013E+00 -0.2285736E+00 -0.5207229E-01
87 -1.997395 0.855546 3.002568 0.1273558E+00 0.5031528E+00 0.8372695E+00 0.4415141E+01 0.3158981E-01 0.1764209E+00 -0.2270536E+00 -0.5063271E-01
89 -1.806502 0.552269 -2.787126 0.1298779E+00 0.5434149E+00 0.9259876E+00 0.4223836E+01 0.9322212E-02 0.1862064E+00 -0.2365592E+00 -0.5035272E-01
91 -1.990292 -3.039610 -0.886498 0.1131415E+00 0.4661399E+00 0.6951714E+00 0.3912610E+01 0.6158725E-02 0.1536826E+00 -0.1908303E+00 -0.3714766E-01
92 -1.807400 -2.812348 0.580858 0.1200991E+00 0.5191423E+00 0.8315946E+00 0.3880550E+01 0.2016215E-01 0.1704636E+00 -0.2111417E+00 -0.4067804E-01
93 -1.744167 -1.744769 -0.533061 0.4255264E-01 0.1830132E+00 0.7978003E-01 0.1952877E+01 0.1337102E-01 0.4539397E-01 -0.4503462E-01 0.3593425E-03
94 -1.745563 1.742689 0.536088 0.4128235E-01 0.1770338E+00 0.7399350E-01 0.1919395E+01 0.1409170E-01 0.4366387E-01 -0.4306929E-01 0.5945734E-03
97 -1.820325 2.828133 -0.593881 0.1137855E+00 0.4946494E+00 0.7457848E+00 0.3722151E+01 0.2153407E-01 0.1591565E+00 -0.1946507E+00 -0.3549420E-01
98 -1.989756 3.036559 0.876405 0.1198900E+00 0.4911817E+00 0.7838119E+00 0.4089555E+01 0.9291181E-02 0.1655600E+00 -0.2083247E+00 -0.4276463E-01
102 -1.987626 -0.849375 -3.003719 0.1286360E+00 0.5063600E+00 0.8543764E+00 0.4460921E+01 0.2787314E-01 0.1785113E+00 -0.2304327E+00 -0.5192133E-01
105 -0.848332 -3.029101 -2.025954 0.1584170E+00 0.6191494E+00 0.1336417E+01 0.5162034E+01 0.3393750E-01 0.2363612E+00 -0.3179350E+00 -0.8157381E-01
107 -0.841737 3.021423 2.023484 0.1500035E+00 0.5929559E+00 0.1196626E+01 0.4921451E+01 0.2702472E-01 0.2204178E+00 -0.2925966E+00 -0.7217880E-01
108 -0.852340 1.997543 3.019806 0.1475832E+00 0.5727830E+00 0.1143257E+01 0.4958510E+01 0.3915332E-01 0.2138034E+00 -0.2844111E+00 -0.7060767E-01
110 -0.845944 -1.990795 -3.008678 0.1461573E+00 0.5713548E+00 0.1124041E+01 0.4891118E+01 0.4116708E-01 0.2116660E+00 -0.2804932E+00 -0.6882726E-01
113 -0.546388 -1.735380 -1.735320 0.4612788E-01 0.1877911E+00 0.8441917E-01 0.2177095E+01 0.1345369E-01 0.4833347E-01 -0.4971917E-01 -0.1385700E-02
117 -0.482150 -0.476887 -0.470104 0.1856460E+00 0.5074332E+00 0.1353785E+01 0.8204336E+01 0.5268105E-02 0.2580369E+00 -0.3892155E+00 -0.1311786E+00
118 -0.016529 0.051947 2.932192 0.5245754E-02 0.2078312E-01 0.5786522E-03 0.5251086E+00 0.5191880E+01 0.3918577E-02 -0.2641376E-02 0.1277202E-02
119 0.036962 0.021209 -2.931923 0.5820411E-02 0.2331271E-01 0.7681132E-03 0.5566853E+00 0.2294205E+01 0.4426195E-02 -0.3024213E-02 0.1401982E-02
120 -0.542930 1.732352 1.748641 0.4417493E-01 0.1791228E+00 0.7572351E-01 0.2123678E+01 0.1713016E-01 0.4570378E-01 -0.4662684E-01 -0.9230652E-03
121 -0.481219 0.461327 0.481256 0.1863336E+00 0.5096935E+00 0.1365730E+01 0.8218440E+01 0.4263968E-02 0.2594858E+00 -0.3915482E+00 -0.1320624E+00
124 -0.559787 1.796028 -2.791092 0.1454006E+00 0.6063115E+00 0.1178846E+01 0.4569417E+01 0.1039110E-01 0.2164890E+00 -0.2814002E+00 -0.6491113E-01
127 0.027698 -2.915881 0.032419 0.5423551E-02 0.2147229E-01 0.6272384E-03 0.5372887E+00 0.3633321E+01 0.4059415E-02 -0.2750759E-02 0.1308656E-02
128 -0.557524 -2.791880 1.835731 0.1516462E+00 0.6341057E+00 0.1294173E+01 0.4686382E+01 0.8283708E-02 0.2295035E+00 -0.3004806E+00 -0.7097708E-01
129 -0.077409 -3.209780 3.226141 0.2422597E+00 0.8839664E+00 0.3155174E+01 0.7339156E+01 0.4495773E-02 0.4176430E+00 -0.6142945E+00 -0.1966514E+00
131 -0.563718 -1.799275 2.803433 0.1461664E+00 0.6046342E+00 0.1185087E+01 0.4622389E+01 0.1191130E-01 0.2172246E+00 -0.2832907E+00 -0.6606608E-01
132 -0.571220 2.809278 -1.843154 0.1599239E+00 0.6633624E+00 0.1443302E+01 0.4894606E+01 0.9244658E-02 0.2458478E+00 -0.3258550E+00 -0.8000720E-01
133 -0.063090 3.192162 -3.237202 0.2427723E+00 0.8850759E+00 0.3167724E+01 0.7355822E+01 0.1287690E-02 0.4187818E+00 -0.6162947E+00 -0.1975129E+00
134 0.063736 3.216547 3.236290 0.2427434E+00 0.8838108E+00 0.3164140E+01 0.7364890E+01 0.5182125E-02 0.4185172E+00 -0.6160817E+00 -0.1975645E+00
136 1.746528 -0.536507 1.743755 0.4111544E-01 0.1767821E+00 0.7351446E-01 0.1909193E+01 0.1370043E-01 0.4352665E-01 -0.4285777E-01 0.6688775E-03
137 0.467536 -0.483671 0.476275 0.1859730E+00 0.5088327E+00 0.1360336E+01 0.8205805E+01 0.4418183E-02 0.2587797E+00 -0.3903512E+00 -0.1315715E+00
141 0.463925 0.467082 -0.459724 0.1838880E+00 0.4980759E+00 0.1317702E+01 0.8226974E+01 0.1123777E-02 0.2537484E+00 -0.3829778E+00 -0.1292294E+00
143 0.528992 -1.733598 1.743625 0.4587924E-01 0.1865004E+00 0.8328878E-01 0.2172503E+01 0.1980723E-01 0.4796559E-01 -0.4930609E-01 -0.1340498E-02
144 0.554593 -2.773200 -1.811979 0.1417919E+00 0.5915860E+00 0.1119333E+01 0.4491048E+01 0.1066307E-01 0.2092994E+00 -0.2707023E+00 -0.6140288E-01
145 0.563964 1.839808 2.799465 0.1523872E+00 0.6384965E+00 0.1310413E+01 0.4692118E+01 0.8831846E-02 0.2312453E+00 -0.3028664E+00 -0.7162116E-01
146 0.850552 1.982248 -2.999043 0.1299758E+00 0.5151436E+00 0.8792618E+00 0.4461243E+01 0.3043077E-01 0.1816148E+00 -0.2344437E+00 -0.5282890E-01
147 0.522397 1.733035 -1.728022 0.4508184E-01 0.1825069E+00 0.7949625E-01 0.2156105E+01 0.1383597E-01 0.4681383E-01 -0.4800092E-01 -0.1187092E-02
148 0.557422 2.801218 1.814782 0.1263929E+00 0.5226323E+00 0.8632972E+00 0.4197151E+01 0.1250738E-01 0.1785040E+00 -0.2263499E+00 -0.4784592E-01
149 0.848076 2.987952 -2.011455 0.1426136E+00 0.5570542E+00 0.1065668E+01 0.4815601E+01 0.3483661E-01 0.2046153E+00 -0.2699671E+00 -0.6535177E-01
150 1.805465 -2.772057 -0.555796 0.1335752E+00 0.5649106E+00 0.9937158E+00 0.4257713E+01 0.9289799E-02 0.1943696E+00 -0.2475115E+00 -0.5314191E-01
153 1.801675 2.800084 0.569344 0.1484953E+00 0.6204341E+00 0.1235026E+01 0.4624933E+01 0.1509727E-01 0.2229668E+00 -0.2908250E+00 -0.6785824E-01
154 0.558796 -1.805219 -2.777133 0.1310086E+00 0.5518056E+00 0.9508199E+00 0.4220137E+01 0.9022369E-02 0.1889966E+00 -0.2400417E+00 -0.5104517E-01
155 1.990681 -3.009773 0.862951 0.1468156E+00 0.5749593E+00 0.1135387E+01 0.4896995E+01 0.4911817E-01 0.2131421E+00 -0.2825444E+00 -0.6940227E-01
156 1.993891 0.846107 -2.993149 0.1457070E+00 0.5714236E+00 0.1119476E+01 0.4865442E+01 0.4052137E-01 0.2110801E+00 -0.2793043E+00 -0.6822422E-01
157 1.723848 1.735693 -0.515364 0.4662706E-01 0.1892209E+00 0.8659288E-01 0.2199754E+01 0.1182719E-01 0.4888013E-01 -0.5045503E-01 -0.1574899E-02
158 1.731526 -1.739835 0.544793 0.4781211E-01 0.1956362E+00 0.9267251E-01 0.2218506E+01 0.1391323E-01 0.5069020E-01 -0.5247135E-01 -0.1781150E-02
159 1.988604 2.988484 -0.860732 0.1312972E+00 0.5210017E+00 0.8984890E+00 0.4486075E+01 0.3562108E-01 0.1842191E+00 -0.2381878E+00 -0.5396871E-01
160 2.011492 -0.882508 3.027249 0.1200382E+00 0.4913830E+00 0.7857301E+00 0.4096302E+01 0.9600334E-02 0.1657661E+00 -0.2086864E+00 -0.4292029E-01
161 2.777317 -0.565409 -1.799409 0.1417965E+00 0.5965960E+00 0.1125350E+01 0.4453576E+01 0.1255659E-01 0.2101404E+00 -0.2711318E+00 -0.6099139E-01
163 1.805861 -0.557557 -2.770369 0.1461224E+00 0.6113243E+00 0.1196789E+01 0.4569506E+01 0.9834111E-02 0.2182811E+00 -0.2837312E+00 -0.6545006E-01
164 2.827906 0.588196 1.811846 0.1110431E+00 0.4835158E+00 0.7082064E+00 0.3656130E+01 0.2375477E-01 0.1542442E+00 -0.1876094E+00 -0.3336521E-01
165 2.990754 0.857921 -1.989630 0.1428066E+00 0.5632542E+00 0.1074945E+01 0.4773343E+01 0.4561925E-01 0.2059009E+00 -0.2709883E+00 -0.6508738E-01
166 2.779804 -1.812067 -0.550114 0.1340587E+00 0.5573250E+00 0.9872160E+00 0.4341733E+01 0.9563474E-02 0.1937107E+00 -0.2480901E+00 -0.5437943E-01
167 3.026288 -2.021552 0.847397 0.1592420E+00 0.6224138E+00 0.1351179E+01 0.5179603E+01 0.3449367E-01 0.2380630E+00 -0.3205225E+00 -0.8245955E-01
168 3.040142 -0.880525 1.989886 0.1119387E+00 0.4623136E+00 0.6803674E+00 0.3875346E+01 0.4844576E-02 0.1517033E+00 -0.1878282E+00 -0.3612491E-01
169 3.192280 3.229135 0.058096 0.2429123E+00 0.8877985E+00 0.3178241E+01 0.7340313E+01 0.2330701E-02 0.4194964E+00 -0.6170431E+00 -0.1975467E+00
170 3.206584 -0.069409 -3.193929 0.2435062E+00 0.8900472E+00 0.3195806E+01 0.7351630E+01 0.1409097E-02 0.4209786E+00 -0.6194454E+00 -0.1984668E+00
171 3.260028 0.057588 3.251266 0.2206086E+00 0.8200519E+00 0.2612354E+01 0.6768242E+01 0.1870215E-02 0.3679382E+00 -0.5308635E+00 -0.1629252E+00
172 3.189777 -3.229090 -0.069473 0.2431621E+00 0.8909471E+00 0.3191333E+01 0.7326912E+01 0.2481147E-02 0.4204867E+00 -0.6182366E+00 -0.1977499E+00
173 2.987335 1.997423 -0.848786 0.1323396E+00 0.5164925E+00 0.9034115E+00 0.4585277E+01 0.2936316E-01 0.1847596E+00 -0.2403961E+00 -0.5563650E-01
174 -1.815826 -0.557718 2.790668 0.1283642E+00 0.5387395E+00 0.9034766E+00 0.4178054E+01 0.7508444E-02 0.1835767E+00 -0.2324685E+00 -0.4889181E-01
175 -3.202524 0.066171 -3.238865 0.2424707E+00 0.8856798E+00 0.3163253E+01 0.7335594E+01 0.1450662E-02 0.4183211E+00 -0.6152223E+00 -0.1969012E+00
176 -2.812862 0.564333 -1.838164 0.1593093E+00 0.6572395E+00 0.1424420E+01 0.4908606E+01 0.9797151E-02 0.2439620E+00 -0.3236141E+00 -0.7965211E-01
177 0.081530 -3.198721 -3.224334 0.2429223E+00 0.8874453E+00 0.3176834E+01 0.7343741E+01 0.1124803E-02 0.4194562E+00 -0.6170511E+00 -0.1975949E+00
178 0.850547 -2.016989 3.021465 0.1492815E+00 0.5896956E+00 0.1183143E+01 0.4909026E+01 0.2818242E-01 0.2189006E+00 -0.2903772E+00 -0.7147665E-01
179 1.829939 0.590326 2.803020 0.1196449E+00 0.5184194E+00 0.8285358E+00 0.3861494E+01 0.2118335E-01 0.1698146E+00 -0.2100244E+00 -0.4020978E-01
180 2.807029 1.834848 0.561585 0.1621472E+00 0.6715348E+00 0.1483617E+01 0.4947590E+01 0.6741448E-02 0.2503591E+00 -0.3328345E+00 -0.8247539E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.287548 -1.164364 -2.184278 0.2852526E-01 0.1164815E+00 0.1965385E-01 0.1575453E+01 -0.7192304E+01 0.2705988E-01 -0.2499939E-01 0.2060493E-02
56 -2.933541 -0.095309 -0.088985 0.4786912E-02 0.1880475E-01 0.4314449E-03 0.4982393E+00 -0.7016646E+01 0.3524512E-02 -0.2347835E-02 0.1176677E-02
58 -0.558416 -1.673715 0.530408 0.8696259E-02 0.3307492E-01 0.8991439E-03 0.7661876E+00 -0.1480693E+01 0.6568387E-02 -0.4868043E-02 0.1700344E-02
59 0.557442 0.533062 1.673151 0.8432079E-02 0.3215109E-01 0.8460227E-03 0.7487012E+00 -0.1475569E+01 0.6361497E-02 -0.4685221E-02 0.1676276E-02
60 -1.406913 2.182895 1.063176 0.2617452E-01 0.1011269E+00 0.1309959E-01 0.1572333E+01 -0.2915093E+01 0.2347969E-01 -0.2167767E-01 0.1802027E-02
61 -2.934240 0.085087 0.081072 0.4788504E-02 0.1879430E-01 0.4352469E-03 0.4987926E+00 -0.8922416E+01 0.3522987E-02 -0.2347397E-02 0.1175590E-02
64 -0.526303 0.526749 -1.667260 0.8791410E-02 0.3425460E-01 0.9400953E-03 0.7533415E+00 -0.1450662E+01 0.6784325E-02 -0.5005000E-02 0.1779324E-02
65 -1.759816 1.765590 -1.775257 0.1187128E-01 0.5814610E-01 0.2251479E-02 0.7321304E+00 -0.1254877E+01 0.1146479E-01 -0.8393053E-02 0.3071736E-02
66 -1.690194 0.558085 -0.533700 0.8300860E-02 0.3164240E-01 0.8083291E-03 0.7411092E+00 -0.1459341E+01 0.6250836E-02 -0.4591073E-02 0.1659764E-02
71 -2.193083 -1.427515 -1.060117 0.2646951E-01 0.1022478E+00 0.1297768E-01 0.1584416E+01 -0.2623184E+01 0.2379142E-01 -0.2202090E-01 0.1770522E-02
72 -1.691839 -0.568761 0.540647 0.8343855E-02 0.3170081E-01 0.8132068E-03 0.7461408E+00 -0.1461704E+01 0.6269020E-02 -0.4612839E-02 0.1656181E-02
75 -0.185010 -0.200626 -2.937861 0.5720929E-02 0.2380551E-01 0.5953088E-03 0.5297203E+00 -0.2130600E+01 0.4493013E-02 -0.3034648E-02 0.1458365E-02
78 -1.760747 -1.757707 1.772667 0.1187026E-01 0.5811081E-01 0.2243998E-02 0.7324704E+00 -0.1250404E+01 0.1145865E-01 -0.8389604E-02 0.3069049E-02
83 -0.570911 1.688630 -0.530231 0.8070627E-02 0.3069198E-01 0.7531471E-03 0.7290664E+00 -0.1447778E+01 0.6047684E-02 -0.4422372E-02 0.1625311E-02
84 -0.177981 2.965225 0.141915 0.5127558E-02 0.2052228E-01 0.4603834E-03 0.5119629E+00 -0.2420988E+01 0.3858157E-02 -0.2585744E-02 0.1272413E-02
85 0.523560 -1.657487 -0.539039 0.8980963E-02 0.3492478E-01 0.9963045E-03 0.7656277E+00 -0.1473304E+01 0.6934938E-02 -0.5138680E-02 0.1796258E-02
88 0.529291 -0.533146 -1.656454 0.8811593E-02 0.3422705E-01 0.9471519E-03 0.7568347E+00 -0.1460797E+01 0.6783851E-02 -0.5010940E-02 0.1772912E-02
90 -1.259762 1.195975 2.187361 0.2823101E-01 0.1159246E+00 0.1972550E-01 0.1555900E+01 -0.9297172E+01 0.2683605E-01 -0.2469097E-01 0.2145086E-02
95 -2.192041 1.427677 1.054947 0.2607361E-01 0.1005695E+00 0.1240620E-01 0.1570900E+01 -0.2544821E+01 0.2334429E-01 -0.2154619E-01 0.1798099E-02
99 -1.411146 -2.196042 -1.069790 0.2600445E-01 0.9987128E-01 0.1245323E-01 0.1574896E+01 -0.2670700E+01 0.2319883E-01 -0.2142985E-01 0.1768987E-02
101 -0.533318 -0.542585 1.675704 0.8806183E-02 0.3406742E-01 0.9405028E-03 0.7596032E+00 -0.1463645E+01 0.6756142E-02 -0.4995428E-02 0.1760713E-02
103 2.169827 1.271179 -1.181744 0.2858467E-01 0.1167623E+00 0.1993618E-01 0.1577124E+01 -0.8083200E+01 0.2713325E-01 -0.2507592E-01 0.2057334E-02
104 -0.105817 0.138143 2.930955 0.5240889E-02 0.2114709E-01 0.5379574E-03 0.5152732E+00 -0.5021997E+01 0.3978537E-02 -0.2670301E-02 0.1308235E-02
106 -0.186377 -2.914384 -0.176357 0.5362486E-02 0.2155647E-01 0.5063248E-03 0.5251851E+00 -0.2446269E+01 0.4064459E-02 -0.2739801E-02 0.1324658E-02
109 0.143991 -2.913037 0.145986 0.5411394E-02 0.2197664E-01 0.5638036E-03 0.5229985E+00 -0.3709715E+01 0.4141679E-02 -0.2789199E-02 0.1352480E-02
112 1.139379 -2.186305 1.319159 0.2851138E-01 0.1152932E+00 0.1891877E-01 0.1590401E+01 -0.5618466E+01 0.2685564E-01 -0.2488797E-01 0.1967668E-02
115 0.186559 -0.145923 2.928714 0.5201854E-02 0.2084103E-01 0.4850761E-03 0.5163661E+00 -0.2723529E+01 0.3921904E-02 -0.2633552E-02 0.1288352E-02
116 1.689886 0.523099 0.562960 0.8211237E-02 0.3136087E-01 0.7854517E-03 0.7343549E+00 -0.1446632E+01 0.6186395E-02 -0.4532573E-02 0.1653822E-02
122 0.514951 1.679649 0.550919 0.8491645E-02 0.3293663E-01 0.8614314E-03 0.7394698E+00 -0.1440306E+01 0.6504256E-02 -0.4774356E-02 0.1729900E-02
126 1.158289 1.290323 -2.168790 0.2809033E-01 0.1134083E+00 0.1850277E-01 0.1577235E+01 -0.6262313E+01 0.2635436E-01 -0.2435665E-01 0.1997713E-02
130 1.427998 -1.055735 2.181670 0.2643134E-01 0.1023293E+00 0.1315209E-01 0.1579351E+01 -0.2728432E+01 0.2378879E-01 -0.2199526E-01 0.1793529E-02
135 1.239647 2.171096 -1.215491 0.2882131E-01 0.1191980E+00 0.2109516E-01 0.1566271E+01 -0.1188029E+02 0.2764536E-01 -0.2549121E-01 0.2154151E-02
139 1.774135 1.778379 1.744416 0.1193773E-01 0.5841538E-01 0.2275702E-02 0.7355665E+00 -0.1257173E+01 0.1152625E-01 -0.8448648E-02 0.3077598E-02
140 0.188215 0.173352 -2.928380 0.5784509E-02 0.2395928E-01 0.6453004E-03 0.5361055E+00 -0.2745141E+01 0.4528409E-02 -0.3066998E-02 0.1461411E-02
142 1.662921 -0.534733 -0.530265 0.8768029E-02 0.3408468E-01 0.9305205E-03 0.7537442E+00 -0.1450014E+01 0.6751243E-02 -0.4981317E-02 0.1769926E-02
151 1.750978 -1.740444 -1.747045 0.1250168E-01 0.6295729E-01 0.2629802E-02 0.7370801E+00 -0.1244520E+01 0.1242640E-01 -0.9113488E-02 0.3312917E-02
152 2.194219 -1.050595 1.422268 0.2587454E-01 0.9945632E-01 0.1198107E-01 0.1568321E+01 -0.2459804E+01 0.2307520E-01 -0.2128632E-01 0.1788882E-02
162 2.944774 -0.167405 0.187791 0.5256494E-02 0.2114582E-01 0.4781847E-03 0.5178638E+00 -0.2259845E+01 0.3980580E-02 -0.2674706E-02 0.1305874E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -2.386228 -0.001852 0.000768 0.4274464E-02 0.1705206E-01 0.1431890E-03 0.4549590E+00 -0.2276677E+00 0.3165260E-02 -0.2067505E-02 0.1097756E-02
68 -1.141689 -1.119873 1.113426 0.5137223E-02 0.1952839E-01 0.1385360E-03 0.5397102E+00 -0.1062324E+00 0.3693885E-02 -0.2505672E-02 0.1188213E-02
86 -1.127982 1.134597 -1.093526 0.4987480E-02 0.1898055E-01 0.1310898E-03 0.5285746E+00 -0.7939481E-01 0.3581452E-02 -0.2417766E-02 0.1163686E-02
96 0.026328 0.005854 2.339708 0.4532649E-02 0.1835396E-01 0.1597463E-03 0.4660905E+00 -0.2921781E+00 0.3415436E-02 -0.2242381E-02 0.1173055E-02
100 0.002907 -0.005506 -2.290942 0.4819311E-02 0.1977484E-01 0.1762692E-03 0.4791541E+00 -0.3285780E+00 0.3690606E-02 -0.2437503E-02 0.1253103E-02
111 -0.021642 -2.325329 -0.005532 0.4684035E-02 0.1898350E-01 0.1708926E-03 0.4759965E+00 -0.3026849E+00 0.3540420E-02 -0.2334965E-02 0.1205455E-02
114 -0.046177 2.342753 0.008528 0.4407235E-02 0.1777564E-01 0.1454524E-03 0.4592667E+00 -0.3172746E+00 0.3302763E-02 -0.2161616E-02 0.1141147E-02
123 1.128484 1.108967 1.113544 0.5005197E-02 0.1905184E-01 0.1328260E-03 0.5297183E+00 -0.1844369E+00 0.3595810E-02 -0.2428662E-02 0.1167149E-02
125 1.110459 -1.102177 -1.106040 0.5262541E-02 0.2054057E-01 0.1531648E-03 0.5341459E+00 -0.7182049E-01 0.3880581E-02 -0.2626019E-02 0.1254562E-02
138 2.330422 -0.001075 0.030181 0.4546544E-02 0.1836972E-01 0.1561583E-03 0.4680722E+00 -0.3135692E+00 0.3419885E-02 -0.2247340E-02 0.1172545E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 143 1 13 2.402081 2.403820 30
2 131 1 24 1.923889 1.924306 27
3 128 1 26 1.910798 1.911121 27
4 178 1 33 1.926977 1.927563 25
5 82 1 39 1.987379 1.987991 24
6 129 1 41 1.740102 1.740109 23
7 113 2 14 2.399851 2.401649 30
8 154 2 21 1.965945 1.966346 25
9 144 2 28 1.935516 1.935946 27
10 110 2 36 1.935034 1.935655 28
11 105 2 37 1.903452 1.903957 27
12 177 2 42 1.738988 1.738995 22
13 147 3 15 2.410023 2.411779 27
14 124 3 23 1.925789 1.926220 27
15 132 3 25 1.889972 1.890260 27
16 146 3 34 1.980859 1.981484 25
17 149 3 40 1.945173 1.945772 26
18 133 3 43 1.739264 1.739270 23
19 120 4 16 2.417682 2.419277 30
20 145 4 22 1.908481 1.908828 27
21 148 4 27 1.981077 1.981466 25
22 108 4 35 1.931150 1.931733 27
23 107 4 38 1.924798 1.925382 27
24 134 4 44 1.739343 1.739354 27
25 158 5 13 2.383769 2.385569 27
26 166 5 18 1.957731 1.958151 25
27 150 5 28 1.958052 1.958475 25
28 167 5 29 1.901541 1.902046 25
29 155 5 39 1.932676 1.933307 25
30 172 5 45 1.738535 1.738541 23
31 157 6 15 2.395370 2.397114 27
32 180 6 20 1.884987 1.885272 25
33 153 6 27 1.917075 1.917533 27
34 173 6 31 1.974680 1.975290 24
35 159 6 40 1.977060 1.977702 25
36 169 6 46 1.738992 1.738999 22
37 94 7 16 2.438741 2.440781 29
38 73 7 19 2.019366 2.019637 26
39 97 7 25 2.015080 2.015352 29
40 74 7 32 2.027509 2.027861 24
41 98 7 38 2.007003 2.007418 29
42 77 7 47 1.775311 1.775314 23
43 93 8 14 2.426421 2.428349 30
44 76 8 17 2.017210 2.017469 24
45 92 8 26 1.995010 1.995289 26
46 70 8 30 2.031326 2.031681 25
47 91 8 37 2.028862 2.029214 28
48 69 8 48 1.775843 1.775846 22
49 57 9 14 2.397760 2.399558 27
50 176 9 19 1.891802 1.892100 25
51 89 9 23 1.970020 1.970414 27
52 79 9 30 1.906454 1.906958 25
53 102 9 36 1.985477 1.986116 27
54 175 9 49 1.739736 1.739744 21
55 54 10 16 2.396625 2.398404 27
56 81 10 17 1.891864 1.892168 24
57 174 10 24 1.974314 1.974711 24
58 67 10 32 1.905959 1.906469 24
59 87 10 35 1.988806 1.989460 26
60 63 10 50 1.739180 1.739186 21
61 136 11 13 2.439936 2.441900 30
62 164 11 20 2.024639 2.024842 25
63 179 11 22 1.996184 1.996448 24
64 168 11 29 2.032989 2.033341 25
65 160 11 33 2.006770 2.007164 25
66 171 11 51 1.776566 1.776566 22
67 80 12 15 2.398192 2.399927 27
68 161 12 18 1.934760 1.935204 24
69 163 12 21 1.923630 1.924061 25
70 165 12 31 1.943533 1.944164 25
71 156 12 34 1.936223 1.936822 24
72 170 12 52 1.738018 1.738024 22
73 137 13 53 1.698061 1.698066 24
74 117 14 53 1.698824 1.698829 24
75 141 15 53 1.703452 1.703454 22
76 121 16 53 1.697370 1.697375 23
77 119 21 23 3.227484 3.233158 35
78 118 22 24 3.295793 3.302831 35
79 127 26 28 3.277781 3.284659 35

Timing

Factor
Cpu 260452.24
System 780.90
Elapsed 262856.74


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