GENERAL INFO

Title: /AsMoW As01Mo07W05O40-0H-iso-1211280
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115690
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O40W5
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: -3
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 1.48
System 0.07
Elapsed 2.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.60
System 0.05
Elapsed 3.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.25

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.1350 eV
Kinetic Energy 414.2664 eV
Coulomb (Steric+OrbInt) Energy -122.9641 eV
XC Energy -355.4074 eV
Solvation -10.3163 eV
Total Bonding Energy -448.5564 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082816
Orthogonalized Fragments: 0.00055245121690
SCF: 0.00026118751365

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
1.06553738 3.40005000 0.63460987 3.61917664

Quadrupole moment

XX YY ZZ XY XZ YZ
1.75906264 0.36200538 -2.91505297 -2.53805985 0.11290451 0.77899722

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.737298 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.090 41.271 226.379 316.740
Internal Energy (kcal.mol-1): 0.889 0.889 123.525 125.302
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.001 228.962
G (kJ.mol-1 // kcal.mol-1) -43147.5 // -10312.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.104958 -2.476611 2.603095
W -0.104383 -2.488992 -2.603302
W 2.495960 -2.619654 0.114184
W -2.501164 -2.615800 -0.115695
W -2.613679 -0.111597 -2.486186
Mo 0.119452 2.483237 -2.658045
Mo -0.121650 2.470358 2.666670
Mo 2.459322 2.646922 -0.103292
Mo -2.462373 2.638443 0.100624
Mo -2.646050 0.104297 2.482883
Mo 2.642887 -0.110003 2.486003
Mo 2.637306 0.104238 -2.481035
O 0.979752 -0.988736 0.963570
O -0.982917 -0.974411 -0.973760
O 0.976135 0.982991 -0.985143
O -0.976638 0.977272 0.990957
O -3.026231 -1.191595 1.137753
O 3.019088 -1.191466 -1.133292
O -2.991713 1.155834 -1.128278
O 3.002311 1.161531 1.133105
O 1.160503 -1.129972 -2.994160
O 1.180547 1.147153 3.018903
O -1.185261 1.140627 -3.017690
O -1.165144 -1.125186 2.996566
O -1.128777 3.013670 -1.180536
O -1.137573 -2.995711 1.164311
O 1.133856 3.011711 1.175574
O 1.137460 -3.006938 -1.171551
O 3.428503 -1.557742 1.489774
O -3.421645 -1.546627 -1.488306
O 3.412633 1.533698 -1.503244
O -3.416747 1.535268 1.506720
O 1.538705 -1.488865 3.406689
O 1.542633 1.499857 -3.436685
O -1.552869 1.502076 3.442402
O -1.540506 -1.488883 -3.406601
O -1.490658 -3.415255 -1.536383
O -1.496906 3.417667 1.549356
O 1.491436 -3.416448 1.536073
O 1.501417 3.425927 -1.559353
O -0.211775 -3.667941 3.811182
O 0.210910 -3.675971 -3.814813
O -0.204345 3.678392 -3.844566
O 0.200249 3.675545 3.844877
O 3.681125 -3.832073 -0.203383
O 3.667938 3.824617 0.209323
O -3.667903 3.818948 -0.212829
O -3.683118 -3.830870 0.201904
O -3.825841 0.205688 -3.672285
O -3.829498 -0.216661 3.682335
O 3.837708 0.208390 3.673872
O 3.820529 -0.216268 -3.680739
As 0.001941 0.015320 0.002546

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.104958 -2.476611 2.603095 0.4361414E+07
2 -0.104383 -2.488992 -2.603302 0.4361414E+07
3 2.495960 -2.619654 0.114184 0.4361414E+07
4 -2.501164 -2.615800 -0.115695 0.4361414E+07
5 -2.613679 -0.111597 -2.486186 0.4361414E+07
6 0.119452 2.483237 -2.658045 0.1240648E+06
7 -0.121650 2.470358 2.666670 0.1240648E+06
8 2.459322 2.646922 -0.103292 0.1240647E+06
9 -2.462373 2.638443 0.100624 0.1240648E+06
10 -2.646050 0.104297 2.482883 0.1240648E+06
11 2.642887 -0.110003 2.486003 0.1240647E+06
12 2.637306 0.104238 -2.481035 0.1240648E+06
13 0.979752 -0.988736 0.963570 0.3190140E+03
14 -0.982917 -0.974411 -0.973760 0.3190039E+03
15 0.976135 0.982991 -0.985143 0.3190403E+03
16 -0.976638 0.977272 0.990957 0.3190415E+03
17 -3.026231 -1.191595 1.137753 0.3189559E+03
18 3.019088 -1.191466 -1.133292 0.3189558E+03
19 -2.991713 1.155834 -1.128278 0.3189455E+03
20 3.002311 1.161531 1.133105 0.3190350E+03
21 1.160503 -1.129972 -2.994160 0.3189421E+03
22 1.180547 1.147153 3.018903 0.3190313E+03
23 -1.185261 1.140627 -3.017690 0.3189610E+03
24 -1.165144 -1.125186 2.996566 0.3189419E+03
25 -1.128777 3.013670 -1.180536 0.3190326E+03
26 -1.137573 -2.995711 1.164311 0.3188781E+03
27 1.133856 3.011711 1.175574 0.3190443E+03
28 1.137460 -3.006938 -1.171551 0.3188773E+03
29 3.428503 -1.557742 1.489774 0.3190558E+03
30 -3.421645 -1.546627 -1.488306 0.3189789E+03
31 3.412633 1.533698 -1.503244 0.3191404E+03
32 -3.416747 1.535268 1.506720 0.3191390E+03
33 1.538705 -1.488865 3.406689 0.3190450E+03
34 1.542633 1.499857 -3.436685 0.3191355E+03
35 -1.552869 1.502076 3.442402 0.3191339E+03
36 -1.540506 -1.488883 -3.406601 0.3189806E+03
37 -1.490658 -3.415255 -1.536383 0.3189818E+03
38 -1.496906 3.417667 1.549356 0.3191305E+03
39 1.491436 -3.416448 1.536073 0.3189896E+03
40 1.501417 3.425927 -1.559353 0.3191285E+03
41 -0.211775 -3.667941 3.811182 0.3193960E+03
42 0.210910 -3.675971 -3.814813 0.3193977E+03
43 -0.204345 3.678392 -3.844566 0.3195498E+03
44 0.200249 3.675545 3.844877 0.3195455E+03
45 3.681125 -3.832073 -0.203383 0.3194023E+03
46 3.667938 3.824617 0.209323 0.3195442E+03
47 -3.667903 3.818948 -0.212829 0.3195433E+03
48 -3.683118 -3.830870 0.201904 0.3194010E+03
49 -3.825841 0.205688 -3.672285 0.3193981E+03
50 -3.829498 -0.216661 3.682335 0.3195466E+03
51 3.837708 0.208390 3.673872 0.3195469E+03
52 3.820529 -0.216268 -3.680739 0.3195475E+03
53 0.001941 0.015320 0.002546 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.680456 -0.533925 0.541000 0.8483972E-02 0.3300380E-01 0.8727210E-03 0.7368536E+00 -0.1450516E+01 0.6513924E-02 -0.4776898E-02 0.1737027E-02
56 -2.903953 0.184840 0.202428 0.5304581E-02 0.2203999E-01 0.5071151E-03 0.5044525E+00 -0.2111717E+01 0.4136587E-02 -0.2763176E-02 0.1373410E-02
57 -1.656850 0.541634 -0.514592 0.9066499E-02 0.3520528E-01 0.1014323E-02 0.7716221E+00 -0.1475489E+01 0.6999430E-02 -0.5197538E-02 0.1801891E-02
59 -2.175411 -1.304675 -1.152126 0.2896292E-01 0.1175768E+00 0.1994534E-01 0.1600891E+01 -0.6497888E+01 0.2743896E-01 -0.2548371E-01 0.1955247E-02
61 -1.076218 2.166832 1.405960 0.2727179E-01 0.1098635E+00 0.1655969E-01 0.1549824E+01 -0.4134600E+01 0.2540513E-01 -0.2334439E-01 0.2060747E-02
62 0.529554 -0.521262 -1.659774 0.8957800E-02 0.3482477E-01 0.9853138E-03 0.7645289E+00 -0.1467013E+01 0.6913484E-02 -0.5120776E-02 0.1792708E-02
64 -0.530215 -1.660382 0.524517 0.8945378E-02 0.3518934E-01 0.9826601E-03 0.7548602E+00 -0.1439682E+01 0.6971682E-02 -0.5146031E-02 0.1825652E-02
72 1.675985 -0.529679 -0.544843 0.8592990E-02 0.3338263E-01 0.8970569E-03 0.7441601E+00 -0.1456217E+01 0.6598856E-02 -0.4852055E-02 0.1746802E-02
74 -0.527001 -0.527809 1.660308 0.8985429E-02 0.3488768E-01 0.9900216E-03 0.7670772E+00 -0.1468582E+01 0.6929677E-02 -0.5137435E-02 0.1792242E-02
77 -2.166429 1.400584 1.075690 0.2717244E-01 0.1091725E+00 0.1613547E-01 0.1550175E+01 -0.3797657E+01 0.2524695E-01 -0.2320076E-01 0.2046188E-02
78 -0.535738 1.676122 -0.535036 0.8748847E-02 0.3351374E-01 0.9332103E-03 0.7637917E+00 -0.1494426E+01 0.6652187E-02 -0.4925938E-02 0.1726249E-02
79 -1.736702 1.752711 -1.745830 0.1192312E-01 0.5975241E-01 0.2375689E-02 0.7176412E+00 -0.1248299E+01 0.1174544E-01 -0.8552768E-02 0.3192668E-02
82 -1.755134 -1.734899 1.743929 0.1212838E-01 0.6101738E-01 0.2475378E-02 0.7230428E+00 -0.1247203E+01 0.1200782E-01 -0.8761296E-02 0.3246524E-02
83 -1.155276 -2.168348 -1.301177 0.2893424E-01 0.1175738E+00 0.1997415E-01 0.1598292E+01 -0.6641108E+01 0.2742553E-01 -0.2545759E-01 0.1967933E-02
85 -0.541257 0.538473 -1.674436 0.8620464E-02 0.3351153E-01 0.9065190E-03 0.7452524E+00 -0.1458939E+01 0.6625861E-02 -0.4873839E-02 0.1752021E-02
87 2.905288 0.177317 -0.186165 0.5235550E-02 0.2167196E-01 0.5025187E-03 0.5019404E+00 -0.2284243E+01 0.4065245E-02 -0.2712499E-02 0.1352745E-02
88 -0.175320 2.906725 0.182644 0.5258586E-02 0.2169515E-01 0.5134615E-03 0.5050863E+00 -0.2459709E+01 0.4072438E-02 -0.2721089E-02 0.1351349E-02
93 -0.151737 -2.893562 -0.158633 0.5455426E-02 0.2246087E-01 0.5756591E-03 0.5186819E+00 -0.3082123E+01 0.4228897E-02 -0.2842576E-02 0.1386320E-02
95 0.530322 1.675410 0.543331 0.8779376E-02 0.3369823E-01 0.9460176E-03 0.7640330E+00 -0.1497766E+01 0.6689145E-02 -0.4953733E-02 0.1735413E-02
96 -0.178500 0.190651 2.898981 0.5315225E-02 0.2192745E-01 0.5229744E-03 0.5087383E+00 -0.2460863E+01 0.4119381E-02 -0.2756899E-02 0.1362482E-02
99 -1.293650 -1.163942 -2.165257 0.2931149E-01 0.1198964E+00 0.2097302E-01 0.1601536E+01 -0.7700555E+01 0.2798351E-01 -0.2599291E-01 0.1990599E-02
102 -0.120762 -0.099908 -2.898693 0.5395885E-02 0.2190645E-01 0.5995878E-03 0.5221705E+00 -0.1044781E+02 0.4127696E-02 -0.2778779E-02 0.1348917E-02
103 0.558735 0.522695 1.676652 0.8496145E-02 0.3272792E-01 0.8829163E-03 0.7448428E+00 -0.1483836E+01 0.6470368E-02 -0.4758756E-02 0.1711612E-02
105 0.516985 -1.666765 -0.543365 0.8824750E-02 0.3471740E-01 0.9519007E-03 0.7480030E+00 -0.1434370E+01 0.6868263E-02 -0.5057177E-02 0.1811087E-02
106 1.665378 0.534499 0.529663 0.8808345E-02 0.3394508E-01 0.9565040E-03 0.7626528E+00 -0.1492913E+01 0.6736193E-02 -0.4986116E-02 0.1750077E-02
108 0.172713 2.903447 -0.179339 0.5277690E-02 0.2173149E-01 0.5263471E-03 0.5072983E+00 -0.2733657E+01 0.4081263E-02 -0.2729653E-02 0.1351610E-02
116 1.084470 2.174165 -1.397501 0.2708919E-01 0.1090289E+00 0.1639489E-01 0.1544300E+01 -0.4309140E+01 0.2518704E-01 -0.2311685E-01 0.2070188E-02
119 0.185691 0.198173 -2.898859 0.5300650E-02 0.2200503E-01 0.5094993E-03 0.5046301E+00 -0.2174406E+01 0.4130188E-02 -0.2759119E-02 0.1371069E-02
121 0.169062 -0.142231 2.903665 0.5343947E-02 0.2187985E-01 0.5473809E-03 0.5144453E+00 -0.3067889E+01 0.4115640E-02 -0.2761319E-02 0.1354321E-02
128 1.144181 -2.175148 1.306855 0.2934357E-01 0.1195259E+00 0.2052637E-01 0.1609432E+01 -0.6160461E+01 0.2793635E-01 -0.2599123E-01 0.1945123E-02
130 0.153895 -2.889925 0.153517 0.5455040E-02 0.2244094E-01 0.5715501E-03 0.5190813E+00 -0.3036056E+01 0.4225518E-02 -0.2840801E-02 0.1384717E-02
136 1.427915 -1.045622 2.148325 0.2763895E-01 0.1103118E+00 0.1572733E-01 0.1578315E+01 -0.3037957E+01 0.2563975E-01 -0.2370155E-01 0.1938204E-02
143 1.385361 1.086475 -2.180467 0.2681613E-01 0.1077597E+00 0.1594327E-01 0.1536328E+01 -0.4183702E+01 0.2485803E-01 -0.2277615E-01 0.2081881E-02
144 2.164367 1.405732 -1.070680 0.2735998E-01 0.1100658E+00 0.1640386E-01 0.1555323E+01 -0.3792072E+01 0.2547712E-01 -0.2343780E-01 0.2039320E-02
148 1.745388 1.748687 1.749152 0.1173533E-01 0.5853768E-01 0.2281463E-02 0.7134052E+00 -0.1244119E+01 0.1149632E-01 -0.8358230E-02 0.3138095E-02
149 -1.393274 1.081875 2.185649 0.2667350E-01 0.1069025E+00 0.1557664E-01 0.1534943E+01 -0.3986159E+01 0.2465413E-01 -0.2258264E-01 0.2071492E-02
150 1.751836 -1.740397 -1.742759 0.1212847E-01 0.6104750E-01 0.2477741E-02 0.7226952E+00 -0.1247543E+01 0.1201286E-01 -0.8763853E-02 0.3249011E-02
162 2.901871 -0.160803 0.145438 0.5298823E-02 0.2181276E-01 0.5558108E-03 0.5087857E+00 -0.3710748E+01 0.4097878E-02 -0.2742565E-02 0.1355313E-02
174 2.181462 -1.139535 1.313912 0.2765016E-01 0.1118782E+00 0.1757800E-01 0.1557269E+01 -0.5041925E+01 0.2590573E-01 -0.2384190E-01 0.2063830E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.706371 -1.756546 -0.535421 0.4693756E-01 0.1909037E+00 0.8770929E-01 0.2204616E+01 0.1331752E-01 0.4935350E-01 -0.5098108E-01 -0.1627584E-02
58 -3.024766 -0.876390 -1.944039 0.1491249E+00 0.5873837E+00 0.1185066E+01 0.4919735E+01 0.4484538E-01 0.2183044E+00 -0.2897630E+00 -0.7145852E-01
60 -3.107837 3.269734 -0.066075 0.2404032E+00 0.8622322E+00 0.3067806E+01 0.7428297E+01 0.1392760E-02 0.4105769E+00 -0.6055958E+00 -0.1950189E+00
63 -1.771364 -2.801074 0.568069 0.1511460E+00 0.6375358E+00 0.1298428E+01 0.4635569E+01 0.1418192E-01 0.2293952E+00 -0.2994064E+00 -0.7001123E-01
65 -3.141301 -3.273756 0.055648 0.2525081E+00 0.9179912E+00 0.3437603E+01 0.7572402E+01 0.1588696E-02 0.4426401E+00 -0.6557824E+00 -0.2131423E+00
66 -2.944757 2.043579 0.836224 0.1102957E+00 0.4259611E+00 0.5951794E+00 0.4103689E+01 0.2317924E-01 0.1438274E+00 -0.1811644E+00 -0.3733707E-01
67 -2.971739 -2.034682 -0.842666 0.1340724E+00 0.5273805E+00 0.9379844E+00 0.4589037E+01 0.2595676E-01 0.1887371E+00 -0.2456291E+00 -0.5689199E-01
68 -2.764584 -1.854764 0.548526 0.1301230E+00 0.5444081E+00 0.9348266E+00 0.4229402E+01 0.1361406E-01 0.1866730E+00 -0.2372440E+00 -0.5057101E-01
70 -2.725064 1.852991 -0.543305 0.1144102E+00 0.4763514E+00 0.6914875E+00 0.3900558E+01 0.7330526E-02 0.1568101E+00 -0.1945323E+00 -0.3772223E-01
71 -2.797509 0.566648 -1.758439 0.1565268E+00 0.6561420E+00 0.1389778E+01 0.4774519E+01 0.1796252E-01 0.2398888E+00 -0.3157420E+00 -0.7585327E-01
73 -3.032503 0.863628 1.955487 0.1516636E+00 0.5903146E+00 0.1201752E+01 0.5034989E+01 0.7095194E-01 0.2222286E+00 -0.2968785E+00 -0.7464994E-01
75 -1.941191 3.028857 0.869100 0.1473883E+00 0.5725394E+00 0.1128236E+01 0.4949709E+01 0.6613200E-01 0.2135025E+00 -0.2838702E+00 -0.7036769E-01
81 -1.951829 -3.022684 -0.873146 0.1520554E+00 0.5995073E+00 0.1236778E+01 0.4979151E+01 0.4728039E-01 0.2242944E+00 -0.2987121E+00 -0.7441761E-01
86 -1.753832 2.816797 -0.579980 0.1503353E+00 0.6277523E+00 0.1250970E+01 0.4665805E+01 0.2707070E-01 0.2266658E+00 -0.2963935E+00 -0.6972771E-01
90 -2.056107 0.835785 2.968205 0.1124150E+00 0.4357991E+00 0.6229581E+00 0.4140320E+01 0.2572177E-01 0.1478143E+00 -0.1866789E+00 -0.3886456E-01
91 -1.775477 0.530344 1.703466 0.4362741E-01 0.1836287E+00 0.7917600E-01 0.2028952E+01 0.2227440E-01 0.4612869E-01 -0.4635020E-01 -0.2215170E-03
92 -1.686339 1.772078 0.535319 0.4411060E-01 0.1849973E+00 0.8087181E-01 0.2051254E+01 0.1571273E-01 0.4664440E-01 -0.4703948E-01 -0.3950781E-03
94 0.000613 -2.896644 -0.003136 0.5482017E-02 0.2203744E-01 0.6619651E-03 0.5329493E+00 0.3586971E+01 0.4162276E-02 -0.2815190E-02 0.1347085E-02
101 -0.869738 -1.945544 -3.011689 0.1492428E+00 0.5871139E+00 0.1185569E+01 0.4928481E+01 0.4487529E-01 0.2184181E+00 -0.2900578E+00 -0.7163965E-01
104 -1.861571 -0.540771 2.736845 0.1158282E+00 0.4830072E+00 0.7109903E+00 0.3926603E+01 0.3998375E-02 0.1595253E+00 -0.1982987E+00 -0.3877347E-01
107 -0.838283 -2.962261 -2.023931 0.1304239E+00 0.5132727E+00 0.8833087E+00 0.4503260E+01 0.2184468E-01 0.1818538E+00 -0.2353894E+00 -0.5353563E-01
109 -0.572321 1.771095 -2.828237 0.1426868E+00 0.6018411E+00 0.1128951E+01 0.4461056E+01 0.2412209E-01 0.2121755E+00 -0.2738907E+00 -0.6171519E-01
110 -0.538008 1.691305 1.792077 0.4378341E-01 0.1842943E+00 0.7988728E-01 0.2033686E+01 0.1058477E-01 0.4633225E-01 -0.4659092E-01 -0.2586705E-03
111 -0.881237 1.947561 3.056225 0.1522023E+00 0.5916879E+00 0.1210832E+01 0.5053074E+01 0.7003797E-01 0.2231914E+00 -0.2984609E+00 -0.7526944E-01
112 -0.552794 -2.737773 1.834603 0.1293171E+00 0.5431746E+00 0.9252871E+00 0.4195338E+01 0.1332007E-01 0.1854791E+00 -0.2351646E+00 -0.4968548E-01
113 -0.534773 -1.695847 -1.750331 0.4735016E-01 0.1923293E+00 0.8943212E-01 0.2220429E+01 0.1310106E-01 0.4984877E-01 -0.5161522E-01 -0.1766454E-02
114 -0.574687 -1.752333 2.795209 0.1563766E+00 0.6555487E+00 0.1388182E+01 0.4771201E+01 0.1736193E-01 0.2395812E+00 -0.3152753E+00 -0.7569406E-01
115 -0.841158 2.949793 2.063376 0.1149405E+00 0.4435908E+00 0.6507521E+00 0.4221038E+01 0.2828004E-01 0.1519490E+00 -0.1930004E+00 -0.4105133E-01
117 -0.534912 2.745537 -1.875499 0.1122085E+00 0.4645896E+00 0.6596632E+00 0.3871860E+01 0.6149359E-02 0.1523827E+00 -0.1886180E+00 -0.3623528E-01
118 0.012914 2.909290 -0.013082 0.5312294E-02 0.2128352E-01 0.6271293E-03 0.5236487E+00 0.2655602E+01 0.4011631E-02 -0.2702383E-02 0.1309248E-02
120 -0.472139 -0.460769 -0.467159 0.1835113E+00 0.5027823E+00 0.1324769E+01 0.8122152E+01 0.2823452E-03 0.2539502E+00 -0.3822047E+00 -0.1282546E+00
122 0.020654 0.000025 2.905392 0.5368684E-02 0.2147337E-01 0.6354690E-03 0.5282336E+00 0.2989338E+01 0.4051518E-02 -0.2734694E-02 0.1316824E-02
123 -0.469608 0.478733 0.479301 0.1890338E+00 0.5239627E+00 0.1425597E+01 0.8188643E+01 0.4953564E-03 0.2660997E+00 -0.4012088E+00 -0.1351091E+00
124 0.065655 -3.131824 -3.259346 0.2521729E+00 0.9171397E+00 0.3428687E+01 0.7562667E+01 0.2419412E-02 0.4418576E+00 -0.6544302E+00 -0.2125726E+00
125 1.770950 0.533183 -1.699576 0.4379394E-01 0.1841868E+00 0.7975886E-01 0.2035688E+01 0.2192615E-01 0.4632059E-01 -0.4659448E-01 -0.2738889E-03
129 -0.083267 -0.063246 -2.900289 0.5396327E-02 0.2176281E-01 0.6233395E-03 0.5256885E+00 0.1008832E+02 0.4103822E-02 -0.2766940E-02 0.1336882E-02
131 0.838126 -2.957174 2.023698 0.1283227E+00 0.5047979E+00 0.8526947E+00 0.4456575E+01 0.2073263E-01 0.1778692E+00 -0.2295390E+00 -0.5166974E-01
132 -0.065796 -3.121771 3.257117 0.2515590E+00 0.9175580E+00 0.3419295E+01 0.7528577E+01 0.1962755E-02 0.4407557E+00 -0.6521220E+00 -0.2113662E+00
133 0.553316 -2.749570 -1.838317 0.1312108E+00 0.5511186E+00 0.9554576E+00 0.4236275E+01 0.1350300E-01 0.1891318E+00 -0.2404840E+00 -0.5135219E-01
134 0.532658 -1.696308 1.744545 0.4855896E-01 0.1975841E+00 0.9531695E-01 0.2254119E+01 0.1309622E-01 0.5148809E-01 -0.5358017E-01 -0.2092079E-02
135 0.572173 -1.760556 -2.794101 0.1558771E+00 0.6531080E+00 0.1377434E+01 0.4763562E+01 0.1696489E-01 0.2384813E+00 -0.3136857E+00 -0.7520435E-01
137 0.570228 1.767804 2.832454 0.1492059E+00 0.6238508E+00 0.1232455E+01 0.4636344E+01 0.2920789E-01 0.2244912E+00 -0.2930198E+00 -0.6852854E-01
138 0.536836 1.700355 -1.785167 0.4347097E-01 0.1829451E+00 0.7847624E-01 0.2024377E+01 0.1342332E-01 0.4592208E-01 -0.4610790E-01 -0.1858162E-03
139 0.843020 2.960287 -2.064423 0.1170447E+00 0.4527749E+00 0.6789050E+00 0.4262365E+01 0.3063771E-01 0.1558747E+00 -0.1985556E+00 -0.4268092E-01
140 0.535028 2.739027 1.877485 0.1074465E+00 0.4440979E+00 0.5995324E+00 0.3768094E+01 0.9571088E-02 0.1437414E+00 -0.1764584E+00 -0.3271695E-01
141 -0.052994 3.123110 -3.292551 0.2411174E+00 0.8640521E+00 0.3085794E+01 0.7449390E+01 0.3705493E-03 0.4122029E+00 -0.6083927E+00 -0.1961899E+00
142 0.049822 3.115597 3.296640 0.2405193E+00 0.8629057E+00 0.3071791E+01 0.7428477E+01 0.2035028E-02 0.4109041E+00 -0.6060818E+00 -0.1951777E+00
145 0.472534 -0.468775 0.464642 0.1853900E+00 0.5102140E+00 0.1359550E+01 0.8140882E+01 0.3163458E-02 0.2581020E+00 -0.3886505E+00 -0.1305485E+00
146 0.471307 0.481670 -0.473677 0.1888972E+00 0.5234945E+00 0.1423291E+01 0.8186096E+01 0.8526123E-03 0.2658064E+00 -0.4007392E+00 -0.1349328E+00
147 0.874484 1.952139 -3.048899 0.1510988E+00 0.5888793E+00 0.1193848E+01 0.5015971E+01 0.6997179E-01 0.2212216E+00 -0.2952234E+00 -0.7400180E-01
151 1.701517 -1.764984 0.528657 0.4812629E-01 0.1962219E+00 0.9352031E-01 0.2236161E+01 0.1597458E-01 0.5098629E-01 -0.5291713E-01 -0.1930831E-02
152 0.869676 -1.939765 3.012184 0.1526081E+00 0.5980275E+00 0.1241337E+01 0.5021747E+01 0.4912889E-01 0.2248022E+00 -0.3000976E+00 -0.7529533E-01
153 1.854936 -0.543415 -2.734578 0.1158940E+00 0.4835356E+00 0.7120512E+00 0.3926026E+01 0.4517866E-02 0.1596881E+00 -0.1984924E+00 -0.3880425E-01
154 1.867907 0.548409 2.750089 0.1134831E+00 0.4698406E+00 0.6767341E+00 0.3901347E+01 0.9254375E-02 0.1546822E+00 -0.1919043E+00 -0.3722208E-01
155 1.776285 -0.540667 1.693124 0.4213974E-01 0.1771783E+00 0.7260818E-01 0.1984673E+01 0.8148731E-02 0.4418143E-01 -0.4406828E-01 0.1131532E-03
156 3.026189 0.862603 -1.952660 0.1511109E+00 0.5879315E+00 0.1192017E+01 0.5024729E+01 0.6993356E-01 0.2210801E+00 -0.2951773E+00 -0.7409722E-01
157 1.684906 1.778709 -0.533575 0.4439297E-01 0.1862309E+00 0.8217735E-01 0.2059452E+01 0.1134460E-01 0.4701906E-01 -0.4748039E-01 -0.4613278E-03
158 1.768906 -2.808863 -0.572539 0.1504215E+00 0.6353390E+00 0.1287744E+01 0.4614496E+01 0.1420460E-01 0.2280469E+00 -0.2972590E+00 -0.6921214E-01
159 1.949648 -3.025318 0.872450 0.1534378E+00 0.6046479E+00 0.1261160E+01 0.5011847E+01 0.4949903E-01 0.2270414E+00 -0.3029209E+00 -0.7587944E-01
160 2.046699 0.834796 -2.964343 0.1131713E+00 0.4383524E+00 0.6319409E+00 0.4162461E+01 0.2564945E-01 0.1490848E+00 -0.1885814E+00 -0.3949666E-01
161 2.046146 -0.833726 2.950544 0.1196148E+00 0.4652725E+00 0.7129818E+00 0.4300780E+01 0.3272896E-01 0.1609219E+00 -0.2055256E+00 -0.4460374E-01
163 2.758353 -1.856523 -0.547097 0.1305870E+00 0.5467794E+00 0.9425557E+00 0.4236111E+01 0.1213131E-01 0.1876390E+00 -0.2385832E+00 -0.5094415E-01
164 2.728928 1.859774 0.543714 0.1117932E+00 0.4611685E+00 0.6521940E+00 0.3876554E+01 0.9493539E-02 0.1513508E+00 -0.1874094E+00 -0.3605864E-01
165 1.942383 3.037432 -0.875492 0.1467232E+00 0.5696167E+00 0.1116860E+01 0.4937742E+01 0.6472333E-01 0.2121286E+00 -0.2818531E+00 -0.6972445E-01
166 2.819390 -0.582519 -1.766003 0.1420940E+00 0.5985699E+00 0.1118464E+01 0.4454420E+01 0.2150308E-01 0.2108567E+00 -0.2720710E+00 -0.6121424E-01
167 3.036184 -0.876242 1.948339 0.1406079E+00 0.5500072E+00 0.1022822E+01 0.4763516E+01 0.5810643E-01 0.2008332E+00 -0.2641646E+00 -0.6333139E-01
168 2.906554 -0.048820 0.034879 0.5310387E-02 0.2138611E-01 0.6240185E-03 0.5208247E+00 0.3453411E+01 0.4028453E-02 -0.2710378E-02 0.1318076E-02
169 2.812443 0.565597 1.767481 0.1488144E+00 0.6214547E+00 0.1222093E+01 0.4633883E+01 0.2763519E-01 0.2235653E+00 -0.2917669E+00 -0.6820163E-01
170 3.137769 -3.276084 -0.057101 0.2522442E+00 0.9196852E+00 0.3438297E+01 0.7545291E+01 0.1416686E-02 0.4424180E+00 -0.6549148E+00 -0.2124968E+00
171 2.941164 2.046669 -0.835530 0.1101378E+00 0.4253452E+00 0.5929008E+00 0.4099825E+01 0.2392739E-01 0.1435509E+00 -0.1807655E+00 -0.3721461E-01
172 2.973212 -2.042736 0.842343 0.1329099E+00 0.5221256E+00 0.9208501E+00 0.4568430E+01 0.2640814E-01 0.1864082E+00 -0.2422850E+00 -0.5587680E-01
173 3.106454 3.276644 0.063037 0.2403297E+00 0.8628687E+00 0.3068149E+01 0.7419035E+01 0.2650484E-02 0.4105470E+00 -0.6053768E+00 -0.1948298E+00
175 3.270069 -0.066279 -3.123384 0.2409653E+00 0.8634668E+00 0.3081339E+01 0.7446605E+01 0.1189839E-02 0.4118235E+00 -0.6077802E+00 -0.1959568E+00
176 -2.827218 -0.582785 1.769298 0.1427892E+00 0.6019583E+00 0.1130890E+01 0.4465521E+01 0.2326334E-01 0.2123288E+00 -0.2741680E+00 -0.6183920E-01
177 -3.270015 0.059548 -3.128476 0.2519968E+00 0.9179860E+00 0.3428077E+01 0.7546902E+01 0.3159034E-02 0.4416623E+00 -0.6538281E+00 -0.2121658E+00
178 -2.030640 -0.840869 -2.956655 0.1323783E+00 0.5202997E+00 0.9108370E+00 0.4553940E+01 0.2510898E-01 0.1854422E+00 -0.2408095E+00 -0.5536727E-01
179 -1.759527 -0.533665 -1.694406 0.4801927E-01 0.1956201E+00 0.9285032E-01 0.2234733E+01 0.1200317E-01 0.5081829E-01 -0.5273156E-01 -0.1913271E-02
180 -1.850397 0.551109 -2.753436 0.1288028E+00 0.5385179E+00 0.9141683E+00 0.4203603E+01 0.1510280E-01 0.1840744E+00 -0.2335194E+00 -0.4944498E-01
181 1.754967 2.819772 0.576881 0.1539300E+00 0.6427504E+00 0.1315986E+01 0.4739979E+01 0.3014218E-01 0.2340677E+00 -0.3074478E+00 -0.7338011E-01
182 -3.278905 -0.066477 3.125100 0.2409158E+00 0.8630633E+00 0.3079480E+01 0.7447535E+01 0.1328837E-02 0.4116644E+00 -0.6075631E+00 -0.1958986E+00
183 3.282095 0.059665 3.121915 0.2414084E+00 0.8608060E+00 0.3081365E+01 0.7492530E+01 0.3463294E-02 0.4122016E+00 -0.6092017E+00 -0.1970001E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
69 -0.007880 -2.320094 -0.014670 0.4769874E-02 0.1959403E-01 0.1814352E-03 0.4753363E+00 -0.2521935E+00 0.3653744E-02 -0.2408981E-02 0.1244762E-02
76 -2.324840 0.003562 0.035911 0.4678489E-02 0.1910985E-01 0.1742720E-03 0.4719164E+00 -0.3413296E+00 0.3560736E-02 -0.2344009E-02 0.1216727E-02
80 2.329790 0.003112 -0.019276 0.4607925E-02 0.1880820E-01 0.1707730E-03 0.4674929E+00 -0.3379257E+00 0.3501063E-02 -0.2300075E-02 0.1200988E-02
84 1.111118 1.116227 1.131386 0.5114877E-02 0.1970388E-01 0.1411541E-03 0.5310312E+00 -0.3350254E-01 0.3719955E-02 -0.2513938E-02 0.1206016E-02
89 -1.095486 1.127146 -1.125293 0.5185014E-02 0.2007966E-01 0.1460568E-03 0.5330566E+00 -0.5847333E-01 0.3792593E-02 -0.2565271E-02 0.1227322E-02
97 1.124101 -1.102460 -1.101905 0.5170567E-02 0.2017867E-01 0.1473365E-03 0.5279802E+00 -0.8608540E-01 0.3807025E-02 -0.2569384E-02 0.1237642E-02
98 -1.134006 -1.094618 1.099968 0.5174554E-02 0.2019123E-01 0.1474540E-03 0.5283299E+00 -0.5080913E-01 0.3809690E-02 -0.2571572E-02 0.1238118E-02
100 -0.005530 0.019280 -2.324931 0.4683059E-02 0.1911807E-01 0.1751440E-03 0.4724817E+00 -0.3218472E+00 0.3562718E-02 -0.2345918E-02 0.1216800E-02
126 -0.006787 2.335791 0.007013 0.4624565E-02 0.1878728E-01 0.1723937E-03 0.4708336E+00 -0.3567924E+00 0.3499783E-02 -0.2302746E-02 0.1197036E-02
127 0.027650 0.001446 2.323984 0.4654503E-02 0.1892013E-01 0.1715696E-03 0.4725828E+00 -0.3191029E+00 0.3525911E-02 -0.2321789E-02 0.1204122E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 134 1 13 2.380563 2.382283 31
2 114 1 24 1.895871 1.896340 27
3 112 1 26 1.970647 1.970992 27
4 152 1 33 1.917560 1.918228 26
5 131 1 39 1.985989 1.986658 28
6 132 1 41 1.725996 1.726001 23
7 113 2 14 2.391899 2.393596 30
8 135 2 21 1.897272 1.897740 27
9 133 2 28 1.964779 1.965126 27
10 101 2 36 1.925606 1.926287 27
11 107 2 37 1.979404 1.980078 27
12 124 2 42 1.725134 1.725137 23
13 138 3 15 2.404838 2.406766 30
14 109 3 23 1.906363 1.906942 27
15 117 3 25 2.005609 2.006222 27
16 147 3 34 1.897039 1.897799 25
17 139 3 40 2.001404 2.002296 27
18 141 3 43 1.714955 1.714972 23
19 110 4 16 2.401734 2.403643 32
20 137 4 22 1.889618 1.890234 27
21 140 4 27 2.023048 2.023532 28
22 111 4 35 1.894127 1.894865 26
23 115 4 38 2.009258 2.010102 28
24 142 4 44 1.715886 1.715902 25
25 151 5 13 2.383325 2.385068 27
26 163 5 18 1.967124 1.967511 25
27 158 5 28 1.910138 1.910578 25
28 172 5 29 1.972192 1.972857 29
29 159 5 39 1.914607 1.915264 25
30 170 5 45 1.724942 1.724946 22
31 157 6 15 2.397117 2.398942 27
32 164 6 20 2.007461 2.008047 26
33 181 6 27 1.877614 1.878209 28
34 171 6 31 2.026804 2.027577 27
35 165 6 40 1.909069 1.909845 25
36 173 6 46 1.716230 1.716245 24
37 92 7 16 2.399914 2.401782 31
38 70 7 19 1.997130 1.997712 25
39 86 7 25 1.886967 1.887554 25
40 66 7 32 2.026063 2.026824 25
41 75 7 38 1.907391 1.908193 27
42 60 7 47 1.716143 1.716158 23
43 55 8 14 2.394893 2.396599 27
44 68 8 17 1.968549 1.968936 25
45 63 8 26 1.908435 1.908876 25
46 67 8 30 1.968370 1.969051 25
47 81 8 37 1.917969 1.918630 25
48 65 8 48 1.724610 1.724613 22
49 179 9 14 2.385637 2.387311 30
50 71 9 19 1.895576 1.896046 25
51 180 9 23 1.972547 1.972922 27
52 58 9 30 1.925586 1.926249 25
53 178 9 36 1.973773 1.974452 28
54 177 9 49 1.725352 1.725356 23
55 91 10 16 2.403095 2.404990 27
56 176 10 17 1.906107 1.906672 27
57 104 10 24 1.992130 1.992721 26
58 73 10 32 1.895928 1.896709 24
59 90 10 35 2.017303 2.018140 25
60 182 10 50 1.715299 1.715315 23
61 155 11 13 2.419915 2.421381 27
62 169 11 20 1.891116 1.891737 28
63 154 11 22 2.000715 2.001326 27
64 167 11 29 1.924997 1.925797 27
65 161 11 33 1.992019 1.992939 25
66 183 11 51 1.714644 1.714658 25
67 125 12 15 2.401955 2.403866 30
68 166 12 18 1.908145 1.908705 29
69 153 12 21 1.991863 1.992457 25
70 156 12 31 1.897515 1.898300 27
71 160 12 34 2.014777 2.015599 25
72 175 12 52 1.715235 1.715251 24
73 145 13 53 1.699356 1.699359 21
74 120 14 53 1.703727 1.703730 25
75 146 15 53 1.691440 1.691443 22
76 123 16 53 1.691131 1.691133 24
77 168 18 20 3.267022 3.277552 35
78 129 21 23 3.264778 3.280774 35
79 122 22 24 3.265929 3.275013 35
80 118 25 27 3.266614 3.275988 35
81 94 26 28 3.260698 3.269434 35

Timing

Factor
Cpu 234519.52
System 524.17
Elapsed 236228.06


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