GENERAL INFO

Title: /AsTaW As01Ta04W07O39-1H-iso-2419276
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114948
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta4W7
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 0.55
System 0.03
Elapsed 1.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 2.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 3.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.95

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.2834 eV
Kinetic Energy 416.1188 eV
Coulomb (Steric+OrbInt) Energy 23.9564 eV
XC Energy -429.1470 eV
Solvation -118.7247 eV
Total Bonding Energy -470.0798 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061401
Orthogonalized Fragments: 0.00040990622808
SCF: 0.00030805070234

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
9.14657847 -5.51643053 -4.06467055 11.42858041

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.92017071 -14.02406941 8.74736400 12.93247151 14.10444371 4.98769920

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.744605 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.555 41.789 234.802 326.146
Internal Energy (kcal.mol-1): 0.889 0.889 123.887 125.664
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.953 224.914
G (kJ.mol-1 // kcal.mol-1) -45234.4 // -10811.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.066773 -2.558241 2.583002
W 2.468525 -2.629801 0.039592
W 2.595362 2.560295 -0.123127
W -2.599959 2.527006 0.093689
W -2.583938 -0.217911 -2.704990
W 2.575938 -0.111723 2.563528
W 2.526718 0.000993 -2.644303
As -0.099211 -0.069656 -0.079712
Ta 0.099154 2.520454 -2.543343
Ta -0.128563 2.575302 2.570240
Ta -2.637915 -2.564905 -0.129651
Ta -2.596403 0.132127 2.617343
O 0.903795 -1.046457 0.929888
O -1.093122 -1.028881 -1.062880
O 0.958918 0.896965 -1.032223
O -0.992640 0.961972 0.967103
O -3.041623 -1.188763 1.217913
O 2.982763 -1.173357 -1.123942
O -3.023423 1.161984 -1.069057
O 3.064819 1.161052 1.195685
O 1.427208 -1.194352 -3.328499
O 1.205968 1.129465 3.042300
O -1.211547 1.105028 -3.024583
O -1.130794 -1.204085 3.132570
O -1.186534 3.055669 -1.126133
O -1.156981 -3.077085 1.266333
O 1.212506 2.999676 1.126394
O 1.252378 -3.284399 -1.082494
O 3.397440 -1.483505 1.544496
O -3.513639 -1.541520 -1.605882
O 3.451647 1.515374 -1.429856
O -3.485492 1.588692 1.565487
O 1.523203 -1.498442 3.442513
O 1.618425 1.509864 -3.444707
O -1.512973 1.537348 3.531316
O -1.962482 -1.379831 -3.887463
O -1.548805 -3.753540 -1.339286
O -1.554828 3.461023 1.498846
O 1.553592 -3.421646 1.600620
O 1.576686 3.449575 -1.485141
O -0.160493 -3.781588 3.833014
O 3.968438 -0.159179 -3.666338
O -0.206043 3.766739 -3.812013
O 0.253807 3.861430 3.783359
O 3.830836 -3.747931 -0.143527
O 3.825045 3.773248 0.238734
O -3.825153 3.758541 -0.248185
O -3.955932 -3.754965 0.200400
O -3.969540 0.452582 -3.590867
O -3.853339 -0.204383 3.872104
O 3.799951 0.195004 3.795054
H -0.600020 -3.460565 -1.329022

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 76
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.066773 -2.558241 2.583002 0.4361415E+07
2 2.468525 -2.629801 0.039592 0.4361415E+07
3 2.595362 2.560295 -0.123127 0.4361415E+07
4 -2.599959 2.527006 0.093689 0.4361415E+07
5 -2.583938 -0.217911 -2.704990 0.4361415E+07
6 2.575938 -0.111723 2.563528 0.4361415E+07
7 2.526718 0.000993 -2.644303 0.4361415E+07
8 -0.099211 -0.069656 -0.079712 0.4276091E+05
9 0.099154 2.520454 -2.543343 0.3882646E+07
10 -0.128563 2.575302 2.570240 0.3882647E+07
11 -2.637915 -2.564905 -0.129651 0.3882647E+07
12 -2.596403 0.132127 2.617343 0.3882647E+07
13 0.903795 -1.046457 0.929888 0.3190325E+03
14 -1.093122 -1.028881 -1.062880 0.3190783E+03
15 0.958918 0.896965 -1.032223 0.3190223E+03
16 -0.992640 0.961972 0.967103 0.3189981E+03
17 -3.041623 -1.188763 1.217913 0.3188185E+03
18 2.982763 -1.173357 -1.123942 0.3188148E+03
19 -3.023423 1.161984 -1.069057 0.3189718E+03
20 3.064819 1.161052 1.195685 0.3188464E+03
21 1.427208 -1.194352 -3.328499 0.3192650E+03
22 1.205968 1.129465 3.042300 0.3188556E+03
23 -1.211547 1.105028 -3.024583 0.3188071E+03
24 -1.130794 -1.204085 3.132570 0.3188616E+03
25 -1.186534 3.055669 -1.126133 0.3188344E+03
26 -1.156981 -3.077085 1.266333 0.3188875E+03
27 1.212506 2.999676 1.126394 0.3188537E+03
28 1.252378 -3.284399 -1.082494 0.3192016E+03
29 3.397440 -1.483505 1.544496 0.3189527E+03
30 -3.513639 -1.541520 -1.605882 0.3188487E+03
31 3.451647 1.515374 -1.429856 0.3189706E+03
32 -3.485492 1.588692 1.565487 0.3188695E+03
33 1.523203 -1.498442 3.442513 0.3189018E+03
34 1.618425 1.509864 -3.444707 0.3188713E+03
35 -1.512973 1.537348 3.531316 0.3188520E+03
36 -1.962482 -1.379831 -3.887463 0.3191869E+03
37 -1.548805 -3.753540 -1.339286 0.3186369E+03
38 -1.554828 3.461023 1.498846 0.3188782E+03
39 1.553592 -3.421646 1.600620 0.3188966E+03
40 1.576686 3.449575 -1.485141 0.3188854E+03
41 -0.160493 -3.781588 3.833014 0.3191932E+03
42 3.968438 -0.159179 -3.666338 0.3191537E+03
43 -0.206043 3.766739 -3.812013 0.3190819E+03
44 0.253807 3.861430 3.783359 0.3190628E+03
45 3.830836 -3.747931 -0.143527 0.3191648E+03
46 3.825045 3.773248 0.238734 0.3191826E+03
47 -3.825153 3.758541 -0.248185 0.3191633E+03
48 -3.955932 -3.754965 0.200400 0.3190723E+03
49 -3.969540 0.452582 -3.590867 0.3191483E+03
50 -3.853339 -0.204383 3.872104 0.3190664E+03
51 3.799951 0.195004 3.795054 0.3191898E+03
52 -0.600020 -3.460565 -1.329022 0.4487607E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.706790 0.501632 -0.554349 0.9669549E-02 0.3683014E-01 0.1207224E-02 0.8211456E+00 -0.1591483E+01 0.7398477E-02 -0.5589420E-02 0.1809057E-02
54 -0.596120 -0.555809 1.705906 0.7617612E-02 0.2909146E-01 0.6483214E-03 0.6985739E+00 -0.1399813E+01 0.5695350E-02 -0.4117833E-02 0.1577516E-02
55 -1.708690 -0.571182 0.557007 0.8899804E-02 0.3234743E-01 0.9187372E-03 0.8142180E+00 -0.1570713E+01 0.6488650E-02 -0.4890442E-02 0.1598209E-02
56 -0.559882 1.644826 -0.587377 0.8300190E-02 0.3111859E-01 0.7739446E-03 0.7534827E+00 -0.1446012E+01 0.6163404E-02 -0.4547159E-02 0.1616244E-02
58 -2.955107 0.133816 0.213105 0.5587355E-02 0.2201904E-01 0.5826610E-03 0.5505862E+00 -0.5250405E+01 0.4174980E-02 -0.2845201E-02 0.1329779E-02
59 0.316335 -1.945936 -0.754740 0.5523178E-02 0.2123944E-01 0.4913268E-03 0.5599105E+00 -0.2212390E+01 0.4035413E-02 -0.2760968E-02 0.1274445E-02
60 -1.277195 1.193473 2.215240 0.2407991E-01 0.8838562E-01 0.1168165E-01 0.1565512E+01 -0.1151585E+02 0.2049630E-01 -0.1889620E-01 0.1600104E-02
63 -2.964932 -0.272378 -0.225835 0.5331994E-02 0.2074820E-01 0.3999964E-03 0.5404832E+00 -0.1640894E+01 0.3925285E-02 -0.2663521E-02 0.1261764E-02
67 -0.681159 -1.721827 0.492777 0.8161948E-02 0.3030648E-01 0.7551769E-03 0.7523166E+00 -0.1480426E+01 0.6001084E-02 -0.4425546E-02 0.1575537E-02
71 2.060764 2.010869 -2.021920 0.1163755E-01 0.5227919E-01 0.1557659E-02 0.7877473E+00 -0.1121398E+01 0.1042915E-01 -0.7788498E-02 0.2640649E-02
77 -2.027177 2.027826 2.064459 0.1172716E-01 0.4909107E-01 0.1333594E-02 0.8497001E+00 -0.1095765E+01 0.9919873E-02 -0.7566979E-02 0.2352894E-02
78 -1.102088 2.179292 1.370051 0.2570807E-01 0.9818501E-01 0.1294081E-01 0.1571630E+01 -0.3599624E+01 0.2279377E-01 -0.2104130E-01 0.1752478E-02
81 -0.155481 0.152271 3.038403 0.5182851E-02 0.2026970E-01 0.4539004E-03 0.5276918E+00 -0.2467233E+01 0.3823957E-02 -0.2580488E-02 0.1243469E-02
86 -2.211155 1.089279 1.409945 0.2500817E-01 0.9411616E-01 0.1155114E-01 0.1565858E+01 -0.3124827E+01 0.2182655E-01 -0.2012406E-01 0.1702492E-02
89 -1.777194 1.743328 -1.746304 0.1135616E-01 0.5382925E-01 0.1953049E-02 0.7344812E+00 -0.1272759E+01 0.1061890E-01 -0.7780485E-02 0.2838413E-02
93 -0.157711 2.973991 0.176824 0.5383855E-02 0.2131188E-01 0.5059381E-03 0.5347452E+00 -0.2609754E+01 0.4026831E-02 -0.2725692E-02 0.1301139E-02
97 -0.596895 0.503616 -1.693528 0.9246130E-02 0.3535668E-01 0.1063812E-02 0.7938560E+00 -0.1525430E+01 0.7062284E-02 -0.5285399E-02 0.1776885E-02
98 -0.005834 -3.150582 0.036840 0.4788748E-02 0.1853741E-01 0.4078595E-03 0.5057478E+00 -0.3249120E+01 0.3480205E-02 -0.2326056E-02 0.1154149E-02
101 -2.280131 -1.433048 -1.132033 0.2887601E-01 0.1150773E+00 0.1770206E-01 0.1627493E+01 -0.3446570E+01 0.2698318E-01 -0.2519705E-01 0.1786131E-02
104 -0.279796 -0.602824 -3.248902 0.2628648E-02 0.1011909E-01 0.8612318E-04 0.3409516E+00 -0.1450662E+01 0.1830269E-02 -0.1130767E-02 0.6995023E-03
107 2.190013 1.030753 -1.388687 0.2495068E-01 0.9707892E-01 0.1255094E-01 0.1512256E+01 -0.3501496E+01 0.2229683E-01 -0.2032393E-01 0.1972901E-02
119 1.681121 0.490553 0.522672 0.6747462E-02 0.2601202E-01 0.5158693E-03 0.6382730E+00 -0.1395971E+01 0.5027119E-02 -0.3551233E-02 0.1475886E-02
120 1.617327 -0.585054 -0.544794 0.8737036E-02 0.3516086E-01 0.9594434E-03 0.7263743E+00 -0.1415498E+01 0.6924308E-02 -0.5058401E-02 0.1865907E-02
125 0.518043 0.482744 1.677647 0.7316416E-02 0.2820959E-01 0.6079607E-03 0.6735665E+00 -0.1399099E+01 0.5493307E-02 -0.3934218E-02 0.1559089E-02
127 0.594302 -1.617590 -1.712144 0.2826173E-02 0.1076317E-01 0.6606449E-04 0.3616907E+00 -0.1109600E+01 0.1956068E-02 -0.1221343E-02 0.7347252E-03
129 0.530255 1.647972 0.480175 0.7534559E-02 0.2913026E-01 0.6607627E-03 0.6850125E+00 -0.1419489E+01 0.5686485E-02 -0.4090404E-02 0.1596080E-02
131 1.217309 2.149575 -1.264364 0.2440949E-01 0.9242022E-01 0.1245249E-01 0.1531477E+01 -0.7118363E+01 0.2130085E-01 -0.1949664E-01 0.1804207E-02
132 1.100507 1.336000 -2.221043 0.2737576E-01 0.1058117E+00 0.1519508E-01 0.1619408E+01 -0.3734679E+01 0.2477497E-01 -0.2309701E-01 0.1677963E-02
135 1.209025 -2.219946 1.223488 0.2860337E-01 0.1175279E+00 0.2038848E-01 0.1568560E+01 -0.1003236E+02 0.2726920E-01 -0.2515644E-01 0.2112762E-02
137 1.791698 1.757317 1.780686 0.1209772E-01 0.5899461E-01 0.2316864E-02 0.7446864E+00 -0.1252882E+01 0.1166295E-01 -0.8577258E-02 0.3085697E-02
139 1.316231 -1.126348 2.148244 0.2503402E-01 0.9711627E-01 0.1305626E-01 0.1520100E+01 -0.4420079E+01 0.2233715E-01 -0.2039523E-01 0.1941921E-02
141 -1.772011 -1.784193 1.842803 0.1158516E-01 0.5476991E-01 0.2012112E-02 0.7462907E+00 -0.1267400E+01 0.1083141E-01 -0.7970348E-02 0.2861064E-02
144 1.636261 -2.036020 -2.000138 0.6834769E-02 0.3024748E-01 0.9299291E-03 0.5607859E+00 -0.1909704E+01 0.5748011E-02 -0.3934153E-02 0.1813858E-02
145 0.147789 2.968988 -0.139439 0.5429407E-02 0.2136907E-01 0.5522916E-03 0.5408558E+00 -0.4412418E+01 0.4043078E-02 -0.2743888E-02 0.1299190E-02
146 2.049298 -2.045152 2.073433 0.1232595E-01 0.5880052E-01 0.2043552E-02 0.7707844E+00 -0.1157842E+01 0.1168853E-01 -0.8676920E-02 0.3011605E-02
147 2.132120 -1.314813 1.150579 0.2551145E-01 0.1023552E+00 0.1512983E-01 0.1488430E+01 -0.6994353E+01 0.2340706E-01 -0.2122532E-01 0.2181744E-02
162 2.995903 0.133088 -0.107960 0.5199255E-02 0.2108092E-01 0.5103542E-03 0.5100649E+00 -0.2994791E+01 0.3961514E-02 -0.2652797E-02 0.1308717E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.961004 0.065399 0.141047 0.5590637E-02 0.2166983E-01 0.6305910E-03 0.5600066E+00 0.4488114E+01 0.4117273E-02 -0.2817090E-02 0.1300184E-02
61 -1.758085 0.531745 1.754800 0.4062858E-01 0.1713881E+00 0.7019640E-01 0.1930569E+01 0.1974337E-01 0.4235120E-01 -0.4185538E-01 0.4958168E-03
62 -3.062439 -0.918717 -2.108330 0.1395305E+00 0.5300979E+00 0.9931838E+00 0.4879464E+01 0.2557006E-01 0.1961244E+00 -0.2597243E+00 -0.6359991E-01
64 -1.804736 -0.605252 -1.842028 0.5006976E-01 0.1979965E+00 0.1017785E+00 0.2367272E+01 0.3417507E-01 0.5252906E-01 -0.5555900E-01 -0.3029942E-02
65 -3.331523 0.143720 -3.181191 0.2205108E+00 0.8144904E+00 0.2610413E+01 0.6809424E+01 0.1699603E-01 0.3668405E+00 -0.5300584E+00 -0.1632179E+00
66 -1.763295 1.711323 0.521230 0.4564386E-01 0.1812662E+00 0.8018788E-01 0.2216156E+01 0.2395560E-01 0.4694912E-01 -0.4858169E-01 -0.1632576E-02
68 -3.055471 0.902642 2.052592 0.1208559E+00 0.4917460E+00 0.7907791E+00 0.4139860E+01 0.2434074E-01 0.1667810E+00 -0.2106255E+00 -0.4384448E-01
69 -3.271041 -0.047625 3.290672 0.2028672E+00 0.7669095E+00 0.2220642E+01 0.6293450E+01 0.4917985E-02 0.3289227E+00 -0.4661180E+00 -0.1371953E+00
70 -2.801353 0.505303 -1.841737 0.7671689E-01 0.3182090E+00 0.2861183E+00 0.2999524E+01 0.4010759E-02 0.9280465E-01 -0.1060570E+00 -0.1325239E-01
72 -3.345473 -3.203815 0.045712 0.2034534E+00 0.7778301E+00 0.2258894E+01 0.6235005E+01 0.4475410E-02 0.3317123E+00 -0.4689671E+00 -0.1372548E+00
73 -3.087617 -2.016812 -0.913278 0.1227501E+00 0.4953993E+00 0.8148127E+00 0.4217230E+01 0.4221247E-01 0.1696171E+00 -0.2153843E+00 -0.4576725E-01
74 -2.842684 -1.831773 0.586354 0.1303223E+00 0.5535541E+00 0.9695967E+00 0.4170143E+01 0.1114205E-01 0.1884423E+00 -0.2384961E+00 -0.5005381E-01
75 -2.812188 1.791267 -0.530420 0.1817332E+00 0.7447035E+00 0.1868420E+01 0.5395357E+01 0.1738887E-01 0.2915315E+00 -0.3968871E+00 -0.1053556E+00
76 -3.054340 2.020177 0.877385 0.1387121E+00 0.5382598E+00 0.9917647E+00 0.4758589E+01 0.2376320E-01 0.1964332E+00 -0.2583014E+00 -0.6186823E-01
79 -3.260459 3.190691 -0.089748 0.2234696E+00 0.8246329E+00 0.2677216E+01 0.6876750E+01 0.5458827E-02 0.3737219E+00 -0.5412856E+00 -0.1675637E+00
82 -2.247415 -0.844426 -3.341271 0.2229897E+00 0.8605011E+00 0.2760148E+01 0.6566539E+01 0.5504923E-02 0.3788549E+00 -0.5425846E+00 -0.1637297E+00
83 -2.822893 -0.569604 1.872350 0.1280633E+00 0.5444887E+00 0.9353900E+00 0.4117799E+01 0.1710704E-01 0.1841687E+00 -0.2322153E+00 -0.4804657E-01
85 -2.044655 -3.180196 -0.762363 0.1208024E+00 0.4722231E+00 0.7680410E+00 0.4307829E+01 0.9466576E-01 0.1634645E+00 -0.2088733E+00 -0.4540877E-01
87 -2.014102 0.876186 3.090908 0.1240937E+00 0.5067143E+00 0.8332967E+00 0.4198555E+01 0.7062794E-02 0.1730969E+00 -0.2195152E+00 -0.4641829E-01
90 -1.856972 -2.823324 0.606039 0.9253290E-01 0.3970554E+00 0.4674004E+00 0.3285406E+01 0.2834435E-01 0.1205296E+00 -0.1417953E+00 -0.2126572E-01
91 -1.822561 -1.755194 -0.575805 0.4868397E-01 0.2050392E+00 0.1078262E+00 0.2181488E+01 0.1805193E-01 0.5281032E-01 -0.5436083E-01 -0.1550508E-02
94 0.512672 1.669810 -1.748468 0.4805521E-01 0.2037156E+00 0.1047972E+00 0.2148604E+01 0.1373530E-01 0.5219027E-01 -0.5345164E-01 -0.1261371E-02
95 -1.820761 -0.575337 2.878434 0.1048391E+00 0.4512774E+00 0.6176803E+00 0.3559386E+01 0.1629322E-01 0.1421408E+00 -0.1714623E+00 -0.2932149E-01
96 -1.851477 0.485680 -2.860734 0.1435266E+00 0.5850146E+00 0.1127804E+01 0.4634474E+01 0.1684891E-01 0.2104706E+00 -0.2746875E+00 -0.6421691E-01
100 0.045534 2.969212 -0.033381 0.5438090E-02 0.2109062E-01 0.6102931E-03 0.5494580E+00 0.4417115E+01 0.3997953E-02 -0.2723252E-02 0.1274701E-02
105 -0.260239 -1.261781 -3.577626 0.3328401E-02 0.1195919E-01 0.2547655E-03 0.4275343E+00 0.1894532E+00 0.2206238E-02 -0.1422679E-02 0.7835589E-03
106 0.044625 -3.414889 -1.233402 0.2860850E-01 0.9367711E-01 0.3398130E-01 0.1968513E+01 0.5868239E-02 0.2329638E-01 -0.2317348E-01 0.1229004E-03
108 -0.530179 0.427478 0.423470 0.1772191E+00 0.4571501E+00 0.1151310E+01 0.8428276E+01 0.5753182E-02 0.2367328E+00 -0.3591781E+00 -0.1224453E+00
109 -0.546098 1.729086 1.730855 0.4140660E-01 0.1767879E+00 0.7472059E-01 0.1931716E+01 0.1798859E-01 0.4369398E-01 -0.4319098E-01 0.5029928E-03
110 -0.589237 -2.820552 1.875333 0.1687995E+00 0.6917276E+00 0.1596424E+01 0.5136057E+01 0.2232955E-01 0.2633193E+00 -0.3537067E+00 -0.9038739E-01
111 -0.597463 1.767435 -2.786663 0.1220839E+00 0.5302590E+00 0.8618004E+00 0.3904414E+01 0.5851426E-02 0.1746411E+00 -0.2167175E+00 -0.4207637E-01
113 -0.862517 2.016834 3.069786 0.1294864E+00 0.5244425E+00 0.9093392E+00 0.4354675E+01 0.1034186E-01 0.1825644E+00 -0.2340183E+00 -0.5145382E-01
114 -0.585275 2.790964 -1.789209 0.1233899E+00 0.5278554E+00 0.8673242E+00 0.3992369E+01 0.1202585E-01 0.1757840E+00 -0.2196041E+00 -0.4382012E-01
115 -0.572342 -1.830517 2.863256 0.1610662E+00 0.6593836E+00 0.1443703E+01 0.4982904E+01 0.1186073E-01 0.2467991E+00 -0.3287524E+00 -0.8195324E-01
117 -0.883932 3.033064 1.994769 0.1253611E+00 0.5081703E+00 0.8509055E+00 0.4258026E+01 0.2595052E-01 0.1748535E+00 -0.2226644E+00 -0.4781090E-01
118 0.075745 3.265479 3.221195 0.2021749E+00 0.7652041E+00 0.2207066E+01 0.6271642E+01 0.2386811E-02 0.3274960E+00 -0.4636909E+00 -0.1361949E+00
121 -0.583620 -0.529794 -0.554120 0.1872323E+00 0.4963966E+00 0.1318995E+01 0.8506527E+01 0.2415280E-01 0.2586749E+00 -0.3932506E+00 -0.1345757E+00
122 1.410265 -2.197652 -2.165206 0.7077859E-02 0.2803254E-01 0.1337353E-02 0.6413876E+00 0.5438342E+00 0.5421244E-02 -0.3834355E-02 0.1586890E-02
123 1.653021 -1.803797 0.473354 0.4678453E-01 0.1831528E+00 0.8467214E-01 0.2285442E+01 0.1619834E-01 0.4796651E-01 -0.5014482E-01 -0.2178309E-02
124 0.409145 0.395696 -0.538844 0.1770857E+00 0.4557487E+00 0.1152495E+01 0.8443582E+01 0.8082708E-02 0.2362978E+00 -0.3586583E+00 -0.1223606E+00
126 0.473443 -1.769380 1.721316 0.4739179E-01 0.1873488E+00 0.8782531E-01 0.2282797E+01 0.1319177E-01 0.4904477E-01 -0.5125234E-01 -0.2207574E-02
128 -0.054652 -3.218105 3.256982 0.2273319E+00 0.8408974E+00 0.2785938E+01 0.6939116E+01 0.1475977E-02 0.3832781E+00 -0.5563318E+00 -0.1730537E+00
130 0.578550 1.808125 2.809113 0.1122094E+00 0.4825714E+00 0.7150986E+00 0.3727640E+01 0.1673690E-01 0.1553808E+00 -0.1901187E+00 -0.3473790E-01
133 1.708157 0.437432 -1.805964 0.4400746E-01 0.1718267E+00 0.7288221E-01 0.2199883E+01 0.3494467E-01 0.4438774E-01 -0.4581879E-01 -0.1431055E-02
134 0.381723 -0.541392 0.405498 0.1752100E+00 0.4449100E+00 0.1113705E+01 0.8497136E+01 0.5337741E-02 0.2316708E+00 -0.3521142E+00 -0.1204434E+00
136 0.855744 -2.998924 2.051127 0.1305037E+00 0.5158936E+00 0.8801638E+00 0.4484951E+01 0.5104926E-01 0.1823888E+00 -0.2358043E+00 -0.5341543E-01
138 0.901314 1.977363 -3.008041 0.1115878E+00 0.4611344E+00 0.6714490E+00 0.3864974E+01 0.3413158E-01 0.1511171E+00 -0.1869506E+00 -0.3583349E-01
140 1.746017 1.697348 -0.572603 0.3627579E-01 0.1412989E+00 0.4467427E-01 0.1938664E+01 0.5402790E-01 0.3496361E-01 -0.3460250E-01 0.3611138E-03
142 1.808540 -2.980003 -0.561253 0.2174148E+00 0.8523447E+00 0.2644499E+01 0.6355454E+01 0.1714910E-01 0.3677673E+00 -0.5224485E+00 -0.1546812E+00
148 2.006007 -0.848239 3.014669 0.1405841E+00 0.5498873E+00 0.1031838E+01 0.4763212E+01 0.3617478E-01 0.2007824E+00 -0.2640931E+00 -0.6331062E-01
149 1.932474 -0.643638 -3.012482 0.2283430E+00 0.8818381E+00 0.2907280E+01 0.6666079E+01 0.6880834E-02 0.3919065E+00 -0.5633534E+00 -0.1714469E+00
150 2.042691 3.019905 -0.848089 0.1524211E+00 0.5894459E+00 0.1217803E+01 0.5084457E+01 0.2658559E-01 0.2231165E+00 -0.2988715E+00 -0.7575502E-01
151 1.854193 2.779966 0.542982 0.1508152E+00 0.6256327E+00 0.1266348E+01 0.4706547E+01 0.1267435E-01 0.2269625E+00 -0.2975169E+00 -0.7055435E-01
153 1.710875 -0.574711 1.715111 0.3536295E-01 0.1361077E+00 0.4139126E-01 0.1928908E+01 0.4815290E-01 0.3362375E-01 -0.3322057E-01 0.4031763E-03
154 1.840982 0.550054 2.804443 0.1528342E+00 0.6336149E+00 0.1300886E+01 0.4751404E+01 0.1026879E-01 0.2310425E+00 -0.3036813E+00 -0.7263877E-01
155 2.035913 0.806150 -3.053859 0.1473665E+00 0.5569466E+00 0.1113457E+01 0.5087029E+01 0.2289279E-01 0.2108746E+00 -0.2825125E+00 -0.7163793E-01
156 1.975880 -3.032010 0.870048 0.1328963E+00 0.5070125E+00 0.8964272E+00 0.4703802E+01 0.3091500E-01 0.1838723E+00 -0.2409916E+00 -0.5711923E-01
157 2.726437 -1.852248 -0.581648 0.1426726E+00 0.5858794E+00 0.1117232E+01 0.4581834E+01 0.1017616E-01 0.2094967E+00 -0.2725235E+00 -0.6302680E-01
158 2.943305 -2.016905 0.832202 0.9546170E-01 0.3811453E+00 0.4441538E+00 0.3604994E+01 0.1426116E-01 0.1207753E+00 -0.1462643E+00 -0.2548899E-01
159 2.827929 1.815598 0.577689 0.1272091E+00 0.5272891E+00 0.8775116E+00 0.4204952E+01 0.1178701E-01 0.1802659E+00 -0.2287096E+00 -0.4844364E-01
160 2.998409 -0.844597 2.009615 0.1618474E+00 0.6364669E+00 0.1404267E+01 0.5204114E+01 0.4355197E-01 0.2440881E+00 -0.3290594E+00 -0.8497135E-01
161 2.753585 -0.622516 -1.835087 0.1287060E+00 0.5270832E+00 0.8926436E+00 0.4289419E+01 0.7055151E-02 0.1820506E+00 -0.2323303E+00 -0.5027977E-01
163 3.236326 0.053062 3.228048 0.2278400E+00 0.8272819E+00 0.2760125E+01 0.7079614E+01 0.5154761E-02 0.3819152E+00 -0.5570099E+00 -0.1750947E+00
164 3.304224 -0.084463 -3.195262 0.2213071E+00 0.8136822E+00 0.2620091E+01 0.6857258E+01 0.1685504E-01 0.3680982E+00 -0.5327759E+00 -0.1646777E+00
165 3.258735 3.214663 0.071358 0.2269461E+00 0.8254180E+00 0.2739341E+01 0.7049264E+01 0.6067894E-02 0.3800109E+00 -0.5536673E+00 -0.1736564E+00
166 2.819080 0.567406 1.832287 0.1436431E+00 0.5963949E+00 0.1143481E+01 0.4552193E+01 0.1578679E-01 0.2125202E+00 -0.2759416E+00 -0.6342145E-01
167 2.998975 0.796202 -1.995727 0.8599548E-01 0.3442254E+00 0.3526242E+00 0.3353999E+01 0.1248885E-01 0.1054764E+00 -0.1248964E+00 -0.1942004E-01
168 3.038029 1.990970 -0.821473 0.1689145E+00 0.6615782E+00 0.1536102E+01 0.5376216E+01 0.4194977E-01 0.2584625E+00 -0.3515305E+00 -0.9306796E-01
169 -1.843726 2.796411 -0.553217 0.1415518E+00 0.5763879E+00 0.1089408E+01 0.4596465E+01 0.1394263E-01 0.2064541E+00 -0.2688113E+00 -0.6235713E-01
170 -2.035024 3.006812 0.839293 0.1298271E+00 0.5080239E+00 0.8594593E+00 0.4515142E+01 0.1327525E-01 0.1802456E+00 -0.2334853E+00 -0.5323968E-01
171 -0.063379 3.189328 -3.224494 0.2045134E+00 0.7795795E+00 0.2274358E+01 0.6275127E+01 0.2696690E-02 0.3337616E+00 -0.4726283E+00 -0.1388667E+00
172 0.879880 2.998836 -1.976505 0.1098291E+00 0.4523816E+00 0.6481448E+00 0.3836815E+01 0.1904621E-01 0.1477179E+00 -0.1823405E+00 -0.3462254E-01
173 0.839445 -1.987257 3.020820 0.1253587E+00 0.4949114E+00 0.8060045E+00 0.4371962E+01 0.3400658E-01 0.1726408E+00 -0.2215538E+00 -0.4891296E-01
175 3.202976 -3.232670 -0.058106 0.2226571E+00 0.8236501E+00 0.2666081E+01 0.6843283E+01 0.1371292E-01 0.3721280E+00 -0.5383434E+00 -0.1662154E+00
176 -0.814447 -3.525327 -1.331209 0.3230188E+00 -0.1639738E+01 0.5737483E+01 -0.6390749E+01 0.1344912E-02 0.1633417E+00 -0.7366178E+00 -0.5732761E+00
177 0.582440 2.789119 1.803583 0.1143476E+00 0.4953142E+00 0.7501941E+00 0.3747807E+01 0.1195030E-01 0.1599000E+00 -0.1959714E+00 -0.3607140E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
80 -2.374983 -0.047097 0.023825 0.4809166E-02 0.1927331E-01 0.1812668E-03 0.4898987E+00 -0.4195443E+00 0.3605635E-02 -0.2392940E-02 0.1212694E-02
84 -1.946522 1.941618 1.981670 0.1169355E-01 0.4845411E-01 0.1041415E-02 0.8567607E+00 -0.8648915E+00 0.9805417E-02 -0.7497307E-02 0.2308110E-02
88 0.026160 2.274237 -0.024920 0.4365868E-02 0.1750136E-01 0.1313460E-03 0.4591899E+00 -0.2714675E+00 0.3251745E-02 -0.2128150E-02 0.1123594E-02
92 -1.150473 1.131216 -1.145240 0.5323312E-02 0.2024628E-01 0.1482329E-03 0.5523797E+00 -0.2623242E+00 0.3840366E-02 -0.2619160E-02 0.1221205E-02
99 -0.108337 -2.436286 -0.168779 0.3635189E-02 0.1444319E-01 0.8348182E-04 0.4100420E+00 -0.3080088E+00 0.2653962E-02 -0.1697125E-02 0.9568361E-03
102 -1.135735 -1.137724 1.186957 0.5010646E-02 0.1862296E-01 0.1286020E-03 0.5429010E+00 -0.3648968E+00 0.3525094E-02 -0.2394448E-02 0.1130646E-02
103 1.109729 1.043019 1.068500 0.4270013E-02 0.1644753E-01 0.9987371E-04 0.4708628E+00 -0.1373081E+00 0.3063944E-02 -0.2016005E-02 0.1047939E-02
112 -0.011927 -0.015271 2.317985 0.4159607E-02 0.1668953E-01 0.1173956E-03 0.4442113E+00 -0.2832755E+00 0.3090492E-02 -0.2008601E-02 0.1081891E-02
116 0.744630 -1.486862 -1.569785 0.2807162E-02 0.1088553E-01 0.5510581E-04 0.3536247E+00 -0.8692465E+00 0.1974647E-02 -0.1227911E-02 0.7467365E-03
143 1.889603 -1.896880 1.912303 0.1208227E-01 0.5691369E-01 0.1314445E-02 0.7702717E+00 -0.7026728E+00 0.1131224E-01 -0.8396058E-02 0.2916182E-02
152 2.282491 0.002847 0.047016 0.4158145E-02 0.1718922E-01 0.1273939E-03 0.4310453E+00 -0.2715089E+00 0.3173593E-02 -0.2049880E-02 0.1123713E-02
174 1.958293 1.910730 -1.929330 0.1158009E-01 0.5159124E-01 0.1179240E-02 0.7916931E+00 -0.8176265E+00 0.1030039E-01 -0.7702972E-02 0.2597419E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.391419 2.393215 29
2 115 1 24 1.889426 1.889730 27
3 110 1 26 1.870933 1.871291 25
4 173 1 33 1.995776 1.996325 25
5 136 1 39 1.980195 1.980759 25
6 128 1 41 1.763734 1.763747 24
7 134 2 13 1.726109 1.726126 23
8 121 2 14 1.695462 1.695517 23
9 124 2 15 1.720834 1.720851 22
10 108 2 16 1.719970 1.719976 24
11 94 3 15 2.378738 2.380778 30
12 111 3 23 1.988206 1.988512 28
13 114 3 25 1.986941 1.987263 27
14 138 3 34 2.035174 2.035467 25
15 172 3 40 2.041117 2.041394 24
16 171 3 43 1.804411 1.804417 23
17 109 4 16 2.433004 2.435181 30
18 130 4 22 2.023427 2.023645 27
19 177 4 27 2.015750 2.016037 24
20 113 4 35 1.979295 1.979553 27
21 117 4 38 1.991637 1.991940 25
22 118 4 44 1.808865 1.808873 28
23 123 5 13 2.397496 2.399286 29
24 157 5 18 1.933775 1.934218 25
25 142 5 28 1.779491 1.779579 24
26 158 5 29 2.107514 2.107957 27
27 156 5 39 1.975076 1.975588 25
28 175 5 45 1.771902 1.771920 23
29 140 6 15 2.504211 2.505654 29
30 159 6 20 1.979277 1.979683 26
31 151 6 27 1.914849 1.915246 26
32 168 6 31 1.879528 1.879986 24
33 150 6 40 1.919271 1.919693 25
34 165 6 46 1.764743 1.764758 24
35 66 7 16 2.407418 2.408874 31
36 75 7 19 1.842441 1.842774 24
37 169 7 25 1.940418 1.940692 24
38 76 7 32 1.957240 1.957698 26
39 170 7 38 1.984730 1.985201 24
40 79 7 47 1.770496 1.770509 24
41 91 8 14 2.369951 2.372641 30
42 74 8 17 1.967912 1.968125 26
43 90 8 26 2.098634 2.098858 28
44 73 8 30 1.998366 1.998762 26
45 85 8 37 2.015497 2.016244 26
46 72 8 48 1.806197 1.806215 25
47 64 9 14 2.361510 2.363835 30
48 70 9 19 2.184841 2.185163 28
49 96 9 23 1.932813 1.933157 27
50 62 9 30 1.955587 1.956137 28
51 82 9 36 1.770455 1.770472 25
52 65 9 49 1.776016 1.776034 24
53 61 10 16 2.446219 2.448091 31
54 83 10 17 1.975190 1.975385 27
55 95 10 24 2.049129 2.049330 28
56 68 10 32 2.004611 2.004925 26
57 87 10 35 1.995949 1.996239 28
58 69 10 50 1.807637 1.807645 26
59 153 11 13 2.517652 2.519092 29
60 166 11 20 1.931309 1.931783 25
61 154 11 22 1.909604 1.909993 26
62 160 11 29 1.896069 1.896559 24
63 148 11 33 1.950347 1.950852 26
64 163 11 51 1.763220 1.763230 22
65 133 12 15 2.420654 2.422320 29
66 161 12 18 1.974479 1.974868 25
67 149 12 21 1.762355 1.762399 24
68 167 12 31 2.150284 2.150708 25
69 155 12 34 1.934512 1.934974 25
70 164 12 42 1.774476 1.774501 23
71 57 17 19 3.279722 3.291549 35
72 122 21 28 3.073011 3.080672 33
73 105 21 36 3.440472 3.442367 37
74 100 25 27 3.291262 3.295648 37
75 106 28 52 1.877017 1.880051 26
76 176 37 52 0.993042 0.993110 17

Timing

Factor
Cpu 249170.97
System 433.38
Elapsed 251150.30


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