GENERAL INFO

Title: /AsMoW As01Mo06W06O40-1H-iso-261500412
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115956
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O40W6
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: -2
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 0.69
System 0.04
Elapsed 1.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.05
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.44
System 0.06
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 3.56

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.7210 eV
Kinetic Energy 411.5286 eV
Coulomb (Steric+OrbInt) Energy -113.7726 eV
XC Energy -356.6250 eV
Solvation -5.0588 eV
Total Bonding Energy -448.6489 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080571
Orthogonalized Fragments: 0.00042742112061
SCF: 0.00025275447708

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
-7.04383991 4.77749856 -2.60782200 8.90173628

Quadrupole moment

XX YY ZZ XY XZ YZ
13.47565979 -38.57838898 9.49692875 2.93655855 -3.96597583 -16.41221834

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.982569 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.200 41.396 226.750 317.345
Internal Energy (kcal.mol-1): 0.889 0.889 129.590 131.368
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.233 230.195
G (kJ.mol-1 // kcal.mol-1) -43131.8 // -10308.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.075322 -2.553850 2.547282
Mo -0.036588 -2.609818 -2.521299
Mo -0.101550 2.589499 2.562210
Mo 2.607191 -2.562592 0.164963
Mo -2.507382 -0.175237 -2.658748
Mo 2.570677 0.085019 -2.561420
W 0.146425 2.543761 -2.566468
W 2.561990 2.537702 -0.107400
W -2.506870 2.499517 0.075462
W -2.563272 -2.513332 -0.133221
W -2.549935 0.130436 2.562767
W 2.528794 -0.093995 2.573363
O 0.968852 -0.950177 0.984222
O -0.968765 -0.986500 -0.998126
O 0.975484 0.990743 -0.983493
O -1.007381 0.997610 0.934128
O -2.981744 -1.125203 1.155124
O 2.979784 -1.186810 -1.173986
O -2.972670 1.181350 -1.099692
O 2.998114 1.136728 1.145999
O 1.127224 -1.156584 -3.017740
O 1.160910 1.165483 3.016633
O -1.156627 1.176615 -2.978511
O -1.157731 -1.142519 3.010557
O -1.118821 3.006456 -1.105481
O -1.160092 -2.986943 1.126154
O 1.170943 3.000884 1.154180
O 1.176289 -3.049145 -1.167969
O 3.433513 -1.506807 1.525039
O -3.426023 -1.461530 -1.521319
O 3.413955 1.496600 -1.526800
O -3.387259 1.546496 1.525251
O 1.524807 -1.528254 3.395962
O 1.509546 1.516517 -3.432703
O -1.492141 1.517600 3.415481
O -1.535092 -1.525491 -3.473030
O -1.547565 -3.386254 -1.542189
O -1.518758 3.397883 1.495916
O 1.516746 -3.412435 1.498871
O 1.534649 3.406720 -1.519015
O -0.238809 -3.755414 3.722796
O 0.244845 -3.783917 -3.734366
O -0.200510 3.758492 -3.735219
O 0.207328 3.791555 3.735570
O 3.793768 -3.749348 -0.161150
O 3.770556 3.723228 0.203308
O -3.772547 3.824246 -0.223825
O -3.772070 -3.697741 0.184303
O -3.728161 0.224095 -3.788680
O -3.752046 -0.178349 3.753928
O 3.730603 0.217125 3.765983
O 3.748272 -0.238348 -3.758298
As -0.002792 -0.000367 -0.019730
H -4.463290 3.768598 -0.919277

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.075322 -2.553850 2.547282 0.1240647E+06
2 -0.036588 -2.609818 -2.521299 0.1240647E+06
3 -0.101550 2.589499 2.562210 0.1240648E+06
4 2.607191 -2.562592 0.164963 0.1240648E+06
5 -2.507382 -0.175237 -2.658748 0.1240647E+06
6 2.570677 0.085019 -2.561420 0.1240647E+06
7 0.146425 2.543761 -2.566468 0.4361414E+07
8 2.561990 2.537702 -0.107400 0.4361414E+07
9 -2.506870 2.499517 0.075462 0.4361413E+07
10 -2.563272 -2.513332 -0.133221 0.4361414E+07
11 -2.549935 0.130436 2.562767 0.4361414E+07
12 2.528794 -0.093995 2.573363 0.4361414E+07
13 0.968852 -0.950177 0.984222 0.3190370E+03
14 -0.968765 -0.986500 -0.998126 0.3190312E+03
15 0.975484 0.990743 -0.983493 0.3190178E+03
16 -1.007381 0.997610 0.934128 0.3190094E+03
17 -2.981744 -1.125203 1.155124 0.3188798E+03
18 2.979784 -1.186810 -1.173986 0.3190219E+03
19 -2.972670 1.181350 -1.099692 0.3190587E+03
20 2.998114 1.136728 1.145999 0.3188814E+03
21 1.127224 -1.156584 -3.017740 0.3190260E+03
22 1.160910 1.165483 3.016633 0.3189459E+03
23 -1.156627 1.176615 -2.978511 0.3189295E+03
24 -1.157731 -1.142519 3.010557 0.3189526E+03
25 -1.118821 3.006456 -1.105481 0.3189188E+03
26 -1.160092 -2.986943 1.126154 0.3189536E+03
27 1.170943 3.000884 1.154180 0.3189475E+03
28 1.176289 -3.049145 -1.167969 0.3190524E+03
29 3.433513 -1.506807 1.525039 0.3190765E+03
30 -3.426023 -1.461530 -1.521319 0.3190583E+03
31 3.413955 1.496600 -1.526800 0.3190636E+03
32 -3.387259 1.546496 1.525251 0.3190122E+03
33 1.524807 -1.528254 3.395962 0.3190624E+03
34 1.509546 1.516517 -3.432703 0.3190593E+03
35 -1.492141 1.517600 3.415481 0.3190541E+03
36 -1.535092 -1.525491 -3.473030 0.3191760E+03
37 -1.547565 -3.386254 -1.542189 0.3190598E+03
38 -1.518758 3.397883 1.495916 0.3190882E+03
39 1.516746 -3.412435 1.498871 0.3191330E+03
40 1.534649 3.406720 -1.519015 0.3189975E+03
41 -0.238809 -3.755414 3.722796 0.3195775E+03
42 0.244845 -3.783917 -3.734366 0.3195715E+03
43 -0.200510 3.758492 -3.735219 0.3194302E+03
44 0.207328 3.791555 3.735570 0.3195864E+03
45 3.793768 -3.749348 -0.161150 0.3195806E+03
46 3.770556 3.723228 0.203308 0.3194244E+03
47 -3.772547 3.824246 -0.223825 0.3186921E+03
48 -3.772070 -3.697741 0.184303 0.3194248E+03
49 -3.728161 0.224095 -3.788680 0.3195776E+03
50 -3.752046 -0.178349 3.753928 0.3194308E+03
51 3.730603 0.217125 3.765983 0.3194260E+03
52 3.748272 -0.238348 -3.758298 0.3195768E+03
53 -0.002792 -0.000367 -0.019730 0.4276079E+05
54 -4.463290 3.768598 -0.919277 0.4430875E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.167567 2.898774 0.220537 0.5716452E-02 0.2419742E-01 0.6227191E-03 0.5204612E+00 -0.2242177E+01 0.4557645E-02 -0.3065936E-02 0.1491709E-02
57 -2.166347 1.083516 1.377062 0.3075548E-01 0.1235777E+00 0.2005846E-01 0.1683491E+01 -0.3198072E+01 0.2926469E-01 -0.2763496E-01 0.1629729E-02
58 -1.656504 -0.527511 0.505168 0.9196929E-02 0.3569939E-01 0.1039505E-02 0.7792744E+00 -0.1471823E+01 0.7109049E-02 -0.5293251E-02 0.1815798E-02
60 -2.898857 -0.193688 -0.219516 0.5454240E-02 0.2304678E-01 0.5150449E-03 0.5053124E+00 -0.1776056E+01 0.4326374E-02 -0.2891051E-02 0.1435323E-02
62 0.570608 -1.690121 -0.527781 0.8138066E-02 0.3114793E-01 0.7985736E-03 0.7284269E+00 -0.1482005E+01 0.6136697E-02 -0.4486410E-02 0.1650286E-02
63 -1.074388 1.398729 2.141588 0.2671183E-01 0.1062521E+00 0.1512159E-01 0.1548038E+01 -0.3584306E+01 0.2456212E-01 -0.2256121E-01 0.2000913E-02
66 2.164665 1.074216 -1.383027 0.2816382E-01 0.1140148E+00 0.1773073E-01 0.1575691E+01 -0.4015663E+01 0.2648797E-01 -0.2447224E-01 0.2015728E-02
72 0.512245 1.674149 0.538150 0.8693876E-02 0.3377127E-01 0.9249878E-03 0.7500464E+00 -0.1464538E+01 0.6683963E-02 -0.4925108E-02 0.1758855E-02
73 -2.160330 -1.082720 -1.391353 0.2818028E-01 0.1138705E+00 0.1761653E-01 0.1579225E+01 -0.3899802E+01 0.2647122E-01 -0.2447481E-01 0.1996410E-02
74 -0.565204 -0.501172 1.654660 0.8547715E-02 0.3298667E-01 0.8784642E-03 0.7464914E+00 -0.1459007E+01 0.6523789E-02 -0.4800911E-02 0.1722878E-02
75 0.163223 -0.155760 2.888971 0.5246515E-02 0.2158568E-01 0.5231971E-03 0.5057070E+00 -0.2891986E+01 0.4052448E-02 -0.2708476E-02 0.1343972E-02
76 -1.727888 -1.730380 1.741472 0.1225620E-01 0.6204185E-01 0.2555063E-02 0.7236385E+00 -0.1241148E+01 0.1221097E-01 -0.8911476E-02 0.3299493E-02
84 -1.663354 0.480813 -0.597299 0.9169652E-02 0.3685664E-01 0.1121532E-02 0.7510788E+00 -0.1485128E+01 0.7296200E-02 -0.5378240E-02 0.1917960E-02
88 -1.722639 1.746800 -1.724365 0.1236165E-01 0.6212869E-01 0.2618682E-02 0.7330187E+00 -0.1279987E+01 0.1225234E-01 -0.8972515E-02 0.3279829E-02
89 -0.498264 1.666051 -0.547935 0.9540810E-02 0.3820158E-01 0.1147915E-02 0.7741775E+00 -0.1430200E+01 0.7599214E-02 -0.5648032E-02 0.1951182E-02
92 -0.206833 -0.191078 -2.882822 0.5286119E-02 0.2179685E-01 0.5032303E-03 0.5071241E+00 -0.2254660E+01 0.4093380E-02 -0.2737547E-02 0.1355833E-02
97 -0.151131 0.168137 2.910377 0.5241616E-02 0.2152603E-01 0.5271306E-03 0.5063194E+00 -0.2890471E+01 0.4041799E-02 -0.2702090E-02 0.1339709E-02
100 -0.120476 -2.896631 -0.152746 0.5184055E-02 0.2113583E-01 0.5429864E-03 0.5062633E+00 -0.6103871E+01 0.3968485E-02 -0.2653011E-02 0.1315474E-02
102 0.233891 2.899954 -0.193033 0.5687623E-02 0.2382305E-01 0.5879080E-03 0.5242041E+00 -0.2067467E+01 0.4490848E-02 -0.3025933E-02 0.1464915E-02
103 -1.005066 2.158305 1.435260 0.2845259E-01 0.1157238E+00 0.1568406E-01 0.1579042E+01 -0.2303926E+01 0.2690115E-01 -0.2487137E-01 0.2029784E-02
104 -0.542507 0.530887 -1.661377 0.9060248E-02 0.3519843E-01 0.1026495E-02 0.7708858E+00 -0.1490899E+01 0.6996987E-02 -0.5194367E-02 0.1802620E-02
107 0.166576 0.177456 -2.884879 0.5308948E-02 0.2186930E-01 0.5249235E-03 0.5090875E+00 -0.2560485E+01 0.4108775E-02 -0.2750224E-02 0.1358551E-02
113 1.657502 0.541756 0.514933 0.9079132E-02 0.3555503E-01 0.1012983E-02 0.7658070E+00 -0.1451336E+01 0.7060351E-02 -0.5231944E-02 0.1828407E-02
116 -1.048382 -2.165097 -1.415669 0.2878870E-01 0.1164422E+00 0.1793633E-01 0.1600319E+01 -0.3356032E+01 0.2717138E-01 -0.2523223E-01 0.1939157E-02
117 -0.524318 -1.650442 0.533127 0.9037376E-02 0.3487954E-01 0.1000536E-02 0.7746633E+00 -0.1481792E+01 0.6939086E-02 -0.5158286E-02 0.1780799E-02
118 0.545380 -0.518398 -1.676028 0.8852941E-02 0.3422414E-01 0.9664070E-03 0.7628278E+00 -0.1485386E+01 0.6791821E-02 -0.5027606E-02 0.1764215E-02
122 1.167578 -2.158491 1.282037 0.2665973E-01 0.1091933E+00 0.1784873E-01 0.1501448E+01 -0.1791416E+02 0.2503005E-01 -0.2276177E-01 0.2268272E-02
127 0.487259 0.591725 1.661477 0.8329924E-02 0.3217423E-01 0.8353133E-03 0.7331172E+00 -0.1458366E+01 0.6345184E-02 -0.4646809E-02 0.1698374E-02
128 2.169833 -1.324384 1.126939 0.2684304E-01 0.1083040E+00 0.1632764E-01 0.1531163E+01 -0.4767313E+01 0.2496029E-01 -0.2284459E-01 0.2115703E-02
131 0.200661 -2.912408 0.168443 0.5086051E-02 0.2109789E-01 0.4654871E-03 0.4912946E+00 -0.2114993E+01 0.3948202E-02 -0.2621931E-02 0.1326271E-02
137 -1.052813 -1.418468 -2.209838 0.2539709E-01 0.9951303E-01 0.1261555E-01 0.1519520E+01 -0.2892882E+01 0.2288601E-01 -0.2089376E-01 0.1992249E-02
143 1.742539 1.741926 1.749703 0.1225227E-01 0.6199814E-01 0.2555680E-02 0.7237609E+00 -0.1249027E+01 0.1220268E-01 -0.8905832E-02 0.3296852E-02
144 1.277873 2.173560 -1.191509 0.2989808E-01 0.1232736E+00 0.2221929E-01 0.1609961E+01 -0.8152503E+01 0.2881500E-01 -0.2681161E-01 0.2003398E-02
145 2.871098 0.125994 -0.166311 0.5146661E-02 0.2115407E-01 0.5086378E-03 0.4997603E+00 -0.3109163E+01 0.3966178E-02 -0.2643837E-02 0.1322341E-02
148 1.731550 -1.771791 -1.760981 0.1201117E-01 0.6041576E-01 0.2438680E-02 0.7185196E+00 -0.1258380E+01 0.1187804E-01 -0.8652139E-02 0.3225901E-02
150 1.059426 -1.379916 2.161096 0.2819900E-01 0.1142221E+00 0.1739644E-01 0.1576108E+01 -0.3528656E+01 0.2653811E-01 -0.2452070E-01 0.2017412E-02
152 1.656715 -0.541005 -0.549186 0.8631965E-02 0.3319394E-01 0.9231833E-03 0.7540565E+00 -0.1504542E+01 0.6575244E-02 -0.4852003E-02 0.1723240E-02
154 2.869666 -0.177879 0.140092 0.5143528E-02 0.2113001E-01 0.5006754E-03 0.4998220E+00 -0.2934108E+01 0.3961720E-02 -0.2640938E-02 0.1320782E-02
155 1.401520 1.057820 -2.176802 0.2757492E-01 0.1100785E+00 0.1557474E-01 0.1575558E+01 -0.2982216E+01 0.2557289E-01 -0.2362614E-01 0.1946749E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.848584 2.999439 1.990236 0.1322761E+00 0.5219177E+00 0.9023847E+00 0.4533984E+01 0.6622053E-01 0.1855849E+00 -0.2406903E+00 -0.5510547E-01
59 -3.161108 0.038259 -3.263006 0.2438221E+00 0.8715274E+00 0.3154447E+01 0.7524088E+01 0.1312943E-02 0.4184816E+00 -0.6190814E+00 -0.2005998E+00
61 -3.201294 -0.036313 3.208134 0.2554956E+00 0.9254232E+00 0.3518853E+01 0.7660290E+01 0.1785150E-02 0.4496126E+00 -0.6678694E+00 -0.2182568E+00
64 -3.217982 -3.154922 0.038050 0.2543629E+00 0.9275266E+00 0.3501236E+01 0.7586529E+01 0.1480488E-02 0.4477839E+00 -0.6636861E+00 -0.2159022E+00
65 -2.954239 1.979349 0.848145 0.1429983E+00 0.5544577E+00 0.1061265E+01 0.4859925E+01 0.3131921E-01 0.2046856E+00 -0.2707567E+00 -0.6607115E-01
67 -3.002584 -1.942705 -0.872139 0.1427162E+00 0.5607723E+00 0.1076645E+01 0.4789409E+01 0.3893771E-01 0.2053690E+00 -0.2705450E+00 -0.6517597E-01
68 -2.770311 -1.771028 0.551558 0.1394902E+00 0.5914977E+00 0.1099002E+01 0.4370853E+01 0.7958289E-02 0.2063058E+00 -0.2647372E+00 -0.5843141E-01
69 -3.195256 3.186584 -0.107832 0.1760772E+00 0.6881871E+00 0.1717441E+01 0.5538752E+01 0.1153725E+00 0.2735186E+00 -0.3749904E+00 -0.1014718E+00
70 -2.738046 1.786027 -0.556473 0.1878737E+00 0.7881024E+00 0.2056784E+01 0.5388574E+01 0.1629897E-01 0.3082982E+00 -0.4195708E+00 -0.1112726E+00
71 -1.967544 2.956828 0.831431 0.1413793E+00 0.5563464E+00 0.1045812E+01 0.4752380E+01 0.1817791E-01 0.2028898E+00 -0.2666930E+00 -0.6380320E-01
78 -1.980883 -0.892638 -3.072855 0.1690056E+00 0.6518929E+00 0.1511722E+01 0.5461001E+01 0.7585135E-01 0.2569816E+00 -0.3509900E+00 -0.9400841E-01
80 -2.764058 -0.537401 1.809940 0.1413139E+00 0.5962326E+00 0.1124510E+01 0.4431039E+01 0.8711478E-02 0.2094525E+00 -0.2698469E+00 -0.6039436E-01
81 -1.804884 -0.546406 2.784610 0.1400542E+00 0.5879422E+00 0.1098756E+01 0.4426959E+01 0.1146871E-01 0.2064402E+00 -0.2658949E+00 -0.5945465E-01
82 -1.705338 -0.568982 -1.790828 0.4338308E-01 0.1843658E+00 0.7898080E-01 0.2002013E+01 0.1304908E-01 0.4610690E-01 -0.4612237E-01 -0.1546073E-04
83 -2.009864 -2.959701 -0.880759 0.1429473E+00 0.5603524E+00 0.1078259E+01 0.4805941E+01 0.3696201E-01 0.2056013E+00 -0.2711144E+00 -0.6551316E-01
85 -1.721990 1.718103 0.497325 0.5970951E-01 0.2424391E+00 0.1526798E+00 0.2592685E+01 0.1367622E-01 0.6659686E-01 -0.7258394E-01 -0.5987081E-02
86 -1.975212 0.867671 2.997558 0.1433735E+00 0.5641333E+00 0.1086823E+01 0.4797476E+01 0.3584364E-01 0.2067895E+00 -0.2725457E+00 -0.6575621E-01
90 -1.727356 -1.711475 -0.555180 0.4955282E-01 0.2031126E+00 0.1007549E+00 0.2268072E+01 0.1263496E-01 0.5304685E-01 -0.5531556E-01 -0.2268703E-02
91 -2.734377 0.531917 -1.840770 0.8506463E-01 0.3482387E+00 0.3563122E+00 0.3255751E+01 0.1830008E-01 0.1052805E+00 -0.1235014E+00 -0.1822088E-01
93 -2.972670 -0.850723 -2.042451 0.1333745E+00 0.5170021E+00 0.9050548E+00 0.4640615E+01 0.4311540E-01 0.1861340E+00 -0.2430175E+00 -0.5688347E-01
94 -1.792359 0.539036 -2.808245 0.1319301E+00 0.5548752E+00 0.9527573E+00 0.4246106E+01 0.1471109E-01 0.1906483E+00 -0.2425778E+00 -0.5192953E-01
96 -1.742201 0.555789 1.711257 0.4589959E-01 0.1867360E+00 0.8327094E-01 0.2171367E+01 0.1093131E-01 0.4801734E-01 -0.4935068E-01 -0.1333346E-02
98 -0.834735 2.010104 2.990909 0.1314850E+00 0.5158344E+00 0.8840837E+00 0.4541819E+01 0.4428056E-01 0.1835902E+00 -0.2382217E+00 -0.5463157E-01
99 -0.835154 -2.996410 -1.993542 0.1291496E+00 0.5023448E+00 0.8443807E+00 0.4526541E+01 0.4468106E-01 0.1784693E+00 -0.2313524E+00 -0.5288311E-01
101 -0.058261 -2.903056 -0.090579 0.5186126E-02 0.2087531E-01 0.5809538E-03 0.5129229E+00 0.5666812E+01 0.3925360E-02 -0.2631894E-02 0.1293466E-02
106 -0.468775 -0.475246 -0.490973 0.1885399E+00 0.5244417E+00 0.1424007E+01 0.8145567E+01 0.3037918E-02 0.2654017E+00 -0.3996930E+00 -0.1342913E+00
109 0.465819 -0.457203 0.465043 0.1897030E+00 0.5271104E+00 0.1440412E+01 0.8187829E+01 0.3958974E-02 0.2676805E+00 -0.4035833E+00 -0.1359029E+00
110 -0.547020 1.812193 -2.769281 0.1417421E+00 0.6000718E+00 0.1137039E+01 0.4424947E+01 0.9646695E-02 0.2106489E+00 -0.2712798E+00 -0.6063093E-01
111 -0.548709 1.761327 1.715574 0.3926070E-01 0.1652972E+00 0.6136772E-01 0.1890650E+01 0.8971178E-02 0.4057116E-01 -0.3981802E-01 0.7531319E-03
112 -0.525254 2.771618 -1.789241 0.1242673E+00 0.5168507E+00 0.8416409E+00 0.4125812E+01 0.1094063E-01 0.1749930E+00 -0.2207733E+00 -0.4578031E-01
114 0.020460 2.908674 0.027227 0.5787967E-02 0.2338667E-01 0.7811028E-03 0.5497791E+00 0.1785230E+01 0.4433508E-02 -0.3020348E-02 0.1413160E-02
115 -0.005580 0.010591 -2.889855 0.5349579E-02 0.2135484E-01 0.6320362E-03 0.5280188E+00 0.2338023E+01 0.4028964E-02 -0.2719217E-02 0.1309747E-02
119 0.010343 0.001981 2.903833 0.5274422E-02 0.2111115E-01 0.6124525E-03 0.5216663E+00 0.3215587E+01 0.3977398E-02 -0.2677010E-02 0.1300388E-02
123 -0.495113 -1.763472 -1.726164 0.4272343E-01 0.1792573E+00 0.7516663E-01 0.2007150E+01 0.3339165E-01 0.4486774E-01 -0.4492114E-01 -0.5340154E-04
124 0.512816 -1.717358 1.731238 0.4287875E-01 0.1808344E+00 0.7613185E-01 0.2001716E+01 0.1178872E-01 0.4522152E-01 -0.4523445E-01 -0.1292712E-04
125 0.467474 0.477875 -0.483910 0.1877622E+00 0.5237018E+00 0.1417773E+01 0.8101075E+01 0.3369417E-02 0.2640564E+00 -0.3971874E+00 -0.1331310E+00
126 -0.488011 0.479962 0.436675 0.1821884E+00 0.4945331E+00 0.1294205E+01 0.8158665E+01 0.1154860E-01 0.2505359E+00 -0.3774386E+00 -0.1269026E+00
129 0.112848 -3.238130 -3.171207 0.2434807E+00 0.8662334E+00 0.3134693E+01 0.7552412E+01 0.5049304E-03 0.4169619E+00 -0.6173654E+00 -0.2004035E+00
130 0.607586 -2.824524 -1.800915 0.1569131E+00 0.6581039E+00 0.1381916E+01 0.4779885E+01 0.2827137E-01 0.2407532E+00 -0.3169804E+00 -0.7622723E-01
132 -0.091862 -3.197198 3.176608 0.2443789E+00 0.8698185E+00 0.3161278E+01 0.7567584E+01 0.3961695E-03 0.4192374E+00 -0.6210202E+00 -0.2017828E+00
134 0.577416 -1.837000 -2.766041 0.1365419E+00 0.5656947E+00 0.1008949E+01 0.4410362E+01 0.8603221E-02 0.1982374E+00 -0.2550511E+00 -0.5681370E-01
135 -0.821126 -2.027870 -2.998300 0.9604818E-01 0.3746791E+00 0.4417202E+00 0.3704836E+01 0.1550377E-01 0.1202850E+00 -0.1469003E+00 -0.2661526E-01
136 0.838809 -1.999431 2.973267 0.1266900E+00 0.4954832E+00 0.8142772E+00 0.4444486E+01 0.4069036E-01 0.1743375E+00 -0.2248043E+00 -0.5046673E-01
138 0.549731 1.729123 -1.735804 0.4989844E-01 0.2055955E+00 0.1031225E+00 0.2266789E+01 0.1239905E-01 0.5368432E-01 -0.5596976E-01 -0.2285444E-02
139 0.563322 1.834296 2.784080 0.1260373E+00 0.5297709E+00 0.8619106E+00 0.4121200E+01 0.4834206E-02 0.1792657E+00 -0.2260886E+00 -0.4682292E-01
140 0.570188 2.787781 1.815654 0.1307381E+00 0.5506781E+00 0.9316075E+00 0.4214237E+01 0.1337542E-01 0.1884750E+00 -0.2392805E+00 -0.5080550E-01
141 -0.040864 3.201752 -3.199400 0.2548819E+00 0.9306588E+00 0.3519839E+01 0.7586724E+01 0.2000369E-02 0.4493036E+00 -0.6659425E+00 -0.2166389E+00
142 0.063176 3.233226 3.190548 0.2457588E+00 0.8674345E+00 0.3183990E+01 0.7659932E+01 0.8733589E-03 0.4214261E+00 -0.6259937E+00 -0.2045675E+00
147 0.834783 -2.984414 1.982043 0.1234829E+00 0.4817074E+00 0.7694794E+00 0.4380339E+01 0.3746128E-01 0.1682030E+00 -0.2159791E+00 -0.4777613E-01
149 -0.576759 -2.764400 1.792922 0.1339283E+00 0.5648785E+00 0.9840090E+00 0.4276730E+01 0.1138691E-01 0.1948061E+00 -0.2483926E+00 -0.5358650E-01
151 0.882775 2.984818 -1.995701 0.1435210E+00 0.5651171E+00 0.1090898E+01 0.4797341E+01 0.3513733E-01 0.2071470E+00 -0.2730147E+00 -0.6586772E-01
153 1.710950 -0.512000 1.739877 0.4777510E-01 0.1946570E+00 0.9202658E-01 0.2226789E+01 0.1736029E-01 0.5050368E-01 -0.5234310E-01 -0.1839422E-02
156 1.796200 0.578570 2.792810 0.1500169E+00 0.6321006E+00 0.1280213E+01 0.4617365E+01 0.1369014E-01 0.2269600E+00 -0.2958949E+00 -0.6893490E-01
157 1.997504 0.837985 -2.998844 0.1217470E+00 0.4770331E+00 0.7470652E+00 0.4320113E+01 0.3675829E-01 0.1653737E+00 -0.2114892E+00 -0.4611545E-01
158 1.730209 1.726518 -0.536232 0.4815983E-01 0.1972019E+00 0.9404603E-01 0.2227633E+01 0.1191137E-01 0.5117087E-01 -0.5304127E-01 -0.1870401E-02
159 1.753140 -1.722898 0.564493 0.3995190E-01 0.1686354E+00 0.6426209E-01 0.1907920E+01 0.1311116E-01 0.4151184E-01 -0.4086485E-01 0.6469955E-03
160 2.003513 2.980578 -0.857460 0.1402390E+00 0.5536899E+00 0.1039081E+01 0.4711161E+01 0.3484574E-01 0.2009701E+00 -0.2635177E+00 -0.6254761E-01
161 1.817202 2.767985 0.563673 0.1418220E+00 0.5952253E+00 0.1128225E+01 0.4465166E+01 0.9844972E-02 0.2099451E+00 -0.2710838E+00 -0.6113873E-01
162 1.738841 0.530495 -1.739132 0.4208773E-01 0.1779471E+00 0.7281061E-01 0.1972035E+01 0.1149064E-01 0.4427944E-01 -0.4407209E-01 0.2073461E-03
163 1.850420 -2.800645 -0.534786 0.1090233E+00 0.4544519E+00 0.6243199E+00 0.3772745E+01 0.9688023E-02 0.1471808E+00 -0.1807486E+00 -0.3356780E-01
164 2.016568 -2.992162 0.868013 0.1423256E+00 0.5557220E+00 0.1049736E+01 0.4810908E+01 0.5402098E-01 0.2040173E+00 -0.2691041E+00 -0.6508682E-01
165 2.875065 -0.022200 -0.016946 0.5169104E-02 0.2074592E-01 0.5806753E-03 0.5133016E+00 0.3539241E+01 0.3901357E-02 -0.2616236E-02 0.1285122E-02
166 2.763314 0.559656 1.809786 0.1387818E+00 0.5852410E+00 0.1081875E+01 0.4380255E+01 0.6324748E-02 0.2043529E+00 -0.2623955E+00 -0.5804263E-01
167 2.994229 0.830888 -2.002403 0.1346823E+00 0.5281285E+00 0.9321652E+00 0.4617332E+01 0.5087083E-01 0.1896275E+00 -0.2472228E+00 -0.5759532E-01
168 3.242365 -3.197999 -0.009316 0.2446518E+00 0.8671154E+00 0.3158821E+01 0.7605313E+01 0.3238465E-02 0.4192977E+00 -0.6218166E+00 -0.2025189E+00
169 2.996105 1.972096 -0.860406 0.1386432E+00 0.5438712E+00 0.1008988E+01 0.4705597E+01 0.3124117E-01 0.1972802E+00 -0.2585925E+00 -0.6131235E-01
170 2.778152 1.788176 0.559946 0.1431185E+00 0.6044825E+00 0.1157627E+01 0.4463982E+01 0.8927824E-02 0.2131804E+00 -0.2752402E+00 -0.6205976E-01
171 3.023844 -1.991502 0.883721 0.1457319E+00 0.5740231E+00 0.1114006E+01 0.4844786E+01 0.5890863E-01 0.2115463E+00 -0.2795869E+00 -0.6804053E-01
172 2.784879 -1.833254 -0.540993 0.1263886E+00 0.5306290E+00 0.8649712E+00 0.4133668E+01 0.1203194E-01 0.1798317E+00 -0.2270061E+00 -0.4717442E-01
173 3.216709 3.179982 0.060235 0.2548341E+00 0.9261265E+00 0.3505486E+01 0.7621470E+01 0.1388832E-02 0.4484563E+00 -0.6653810E+00 -0.2169247E+00
174 2.990146 -0.842534 2.004572 0.1304925E+00 0.5162412E+00 0.8920740E+00 0.4481289E+01 0.2168302E-01 0.1824329E+00 -0.2358056E+00 -0.5337264E-01
175 3.201062 -0.087366 -3.202396 0.2445052E+00 0.8677330E+00 0.3157270E+01 0.7592310E+01 0.1518643E-03 0.4191263E+00 -0.6213193E+00 -0.2021930E+00
176 3.179896 0.073900 3.219368 0.2546435E+00 0.9262641E+00 0.3503463E+01 0.7610839E+01 0.1502890E-02 0.4481127E+00 -0.6646593E+00 -0.2165466E+00
177 -2.979516 0.882307 2.000776 0.1417567E+00 0.5629670E+00 0.1070534E+01 0.4717399E+01 0.4987379E-01 0.2044837E+00 -0.2682256E+00 -0.6374192E-01
178 -1.812758 -2.748635 0.536769 0.1383869E+00 0.5792234E+00 0.1067205E+01 0.4404790E+01 0.1192425E-01 0.2028438E+00 -0.2608818E+00 -0.5803796E-01
179 -1.760269 2.752859 -0.555235 0.1588669E+00 0.6613130E+00 0.1422411E+01 0.4855813E+01 0.1958984E-01 0.2440193E+00 -0.3227104E+00 -0.7869109E-01
180 -0.576276 -1.804816 2.773752 0.1344234E+00 0.5675007E+00 0.9947843E+00 0.4283234E+01 0.1342068E-01 0.1958642E+00 -0.2498532E+00 -0.5398904E-01
181 0.872974 1.984929 -3.010206 0.1539710E+00 0.6020565E+00 0.1264452E+01 0.5062605E+01 0.4616272E-01 0.2273417E+00 -0.3041693E+00 -0.7682756E-01
182 1.982949 -0.857050 2.992330 0.1462678E+00 0.5751476E+00 0.1135721E+01 0.4864986E+01 0.4108813E-01 0.2124448E+00 -0.2811027E+00 -0.6865791E-01
183 1.804722 -0.569738 -2.783018 0.1260589E+00 0.5230257E+00 0.8487254E+00 0.4175539E+01 0.9285724E-02 0.1781674E+00 -0.2255783E+00 -0.4741095E-01
184 2.768909 -0.585791 -1.824128 0.1361574E+00 0.5714158E+00 0.1016405E+01 0.4345732E+01 0.1307435E-01 0.1987035E+00 -0.2545530E+00 -0.5584952E-01
185 -4.310949 3.777811 -0.768027 0.3272427E+00 -0.1820315E+01 0.6394283E+01 -0.5882786E+01 0.1988311E-02 0.1428027E+00 -0.7406843E+00 -0.5978816E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
77 -2.322096 -0.052182 -0.073428 0.4886176E-02 0.2038654E-01 0.2026001E-03 0.4755742E+00 -0.4939604E+00 0.3801727E-02 -0.2506820E-02 0.1294907E-02
79 -1.094603 -1.091415 1.121433 0.5296744E-02 0.2050656E-01 0.1526206E-03 0.5408397E+00 -0.6073158E-01 0.3879876E-02 -0.2633111E-02 0.1246765E-02
87 -0.046484 0.063283 2.309790 0.4525767E-02 0.1832861E-01 0.1570618E-03 0.4655546E+00 -0.3084103E+00 0.3410309E-02 -0.2238465E-02 0.1171844E-02
95 -1.105639 1.088334 -1.138722 0.5431846E-02 0.2155936E-01 0.1701574E-03 0.5364835E+00 -0.3173465E+00 0.4075153E-02 -0.2760467E-02 0.1314687E-02
105 0.028011 2.310002 0.017981 0.4936436E-02 0.2050410E-01 0.1965600E-03 0.4809816E+00 -0.3082142E+00 0.3828270E-02 -0.2530516E-02 0.1297754E-02
108 0.003226 0.008415 -2.334308 0.4715787E-02 0.1917836E-01 0.1819674E-03 0.4764953E+00 -0.3299426E+00 0.3577160E-02 -0.2359730E-02 0.1217430E-02
120 2.334808 -0.009822 -0.027877 0.4605206E-02 0.1876716E-01 0.1767390E-03 0.4680545E+00 -0.3044956E+00 0.3493862E-02 -0.2295935E-02 0.1197928E-02
121 1.107114 -1.148001 -1.100497 0.5090390E-02 0.1953338E-01 0.1406932E-03 0.5313991E+00 -0.1818512E+00 0.3688064E-02 -0.2492784E-02 0.1195281E-02
133 0.055310 -2.335237 0.005213 0.4500490E-02 0.1826434E-01 0.1628249E-03 0.4628522E+00 -0.3939796E+00 0.3396293E-02 -0.2226502E-02 0.1169791E-02
146 1.076730 1.117845 1.122407 0.5162380E-02 0.2002372E-01 0.1466103E-03 0.5306624E+00 -0.1360932E+00 0.3780030E-02 -0.2554130E-02 0.1225900E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 124 1 13 2.411083 2.412771 31
2 180 1 24 1.930518 1.931013 23
3 149 1 26 1.932207 1.932717 27
4 136 1 33 1.968023 1.968886 29
5 147 1 39 1.978393 1.979286 27
6 132 1 41 1.710048 1.710061 23
7 123 2 14 2.413332 2.414896 30
8 134 2 21 1.926863 1.927384 28
9 130 2 28 1.869647 1.870127 27
10 135 2 36 2.080162 2.081001 28
11 99 2 37 1.960755 1.961659 26
12 129 2 42 1.711504 1.711514 23
13 138 3 15 2.367491 2.369242 30
14 110 3 23 1.933083 1.933522 28
15 112 3 25 1.987313 1.987752 30
16 181 3 34 1.914078 1.914662 23
17 151 3 40 1.941397 1.942090 29
18 141 3 43 1.721021 1.721026 22
19 111 4 16 2.450569 2.452081 32
20 139 4 22 1.956560 1.957072 27
21 140 4 27 1.941913 1.942454 27
22 98 4 35 1.952122 1.952982 27
23 56 4 38 1.949089 1.949593 25
24 142 4 44 1.707958 1.707969 22
25 159 5 13 2.440333 2.442030 31
26 172 5 18 1.955604 1.956179 23
27 163 5 28 2.015173 2.015836 27
28 171 5 29 1.909790 1.910529 23
29 164 5 39 1.921097 1.921888 28
30 168 5 45 1.709592 1.709604 22
31 158 6 15 2.382776 2.384519 31
32 170 6 20 1.929751 1.930105 23
33 161 6 27 1.934201 1.934630 28
34 169 6 31 1.955617 1.956272 23
35 160 6 40 1.950199 1.950901 27
36 173 6 46 1.721233 1.721236 23
37 85 7 16 2.289432 2.290775 27
38 70 7 19 1.826342 1.827046 23
39 179 7 25 1.891638 1.892102 23
40 65 7 32 1.945565 1.946383 24
41 71 7 38 1.949644 1.950482 26
42 69 7 47 1.856454 1.858125 24
43 90 8 14 2.371018 2.372796 30
44 68 8 17 1.939550 1.939935 25
45 178 8 26 1.944028 1.944427 23
46 67 8 30 1.943565 1.944272 25
47 83 8 37 1.943925 1.944608 25
48 64 8 48 1.721871 1.721875 22
49 82 9 14 2.404819 2.406724 27
50 91 9 19 2.118366 2.118914 28
51 94 9 23 1.937599 1.938165 27
52 93 9 30 1.947356 1.948224 28
53 78 9 36 1.852455 1.853028 23
54 59 9 49 1.710706 1.710720 20
55 96 10 16 2.404980 2.406648 30
56 80 10 17 1.935083 1.935470 25
57 81 10 24 1.938856 1.939280 25
58 177 10 32 1.944936 1.945385 23
59 86 10 35 1.941719 1.942404 28
60 61 10 50 1.720256 1.720260 21
61 153 11 13 2.385756 2.387583 31
62 166 11 20 1.942243 1.942619 28
63 156 11 22 1.911511 1.911949 28
64 174 11 29 1.978267 1.978938 23
65 182 11 33 1.934363 1.934996 23
66 176 11 51 1.721478 1.721482 22
67 162 12 15 2.419676 2.421171 31
68 184 12 18 1.926108 1.926604 23
69 183 12 21 1.957897 1.958485 23
70 167 12 31 1.942709 1.943549 28
71 157 12 34 1.983511 1.984416 27
72 175 12 52 1.709916 1.709925 20
73 109 13 53 1.689423 1.689430 22
74 106 14 53 1.691987 1.691991 25
75 125 15 53 1.693565 1.693570 25
76 126 16 53 1.707339 1.707363 24
77 165 18 20 3.283519 3.293402 35
78 115 21 23 3.265169 3.274155 35
79 119 22 24 3.271545 3.281008 35
80 114 25 27 3.217005 3.224120 35
81 101 26 28 3.274988 3.291988 35
82 185 47 54 0.981771 0.982050 18

Timing

Factor
Cpu 221980.86
System 651.17
Elapsed 223647.44


Report data Creative Commons License
This HTML file Creative Commons License