GENERAL INFO

Title: /AsMoW As01Mo07W02O31-0H-iso-92408
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115796
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O31W2
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 1.35
System 0.05
Elapsed 2.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.43
System 0.06
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.07
Elapsed 2.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.30

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -267.2409 eV
Kinetic Energy 324.8327 eV
Coulomb (Steric+OrbInt) Energy -121.6936 eV
XC Energy -267.0364 eV
Solvation -11.4831 eV
Total Bonding Energy -342.6213 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000067245
Orthogonalized Fragments: 0.00043886143007
SCF: 0.00019171471770

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
-0.60474701 -0.64108801 -14.40900740 14.43593458

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.33939613 0.88435748 -3.23924547 -7.36476092 -0.90184944 11.70415704

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.818409 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.027 39.881 192.195 280.103
Internal Energy (kcal.mol-1): 0.889 0.889 95.136 96.914
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.846 176.808
G (kJ.mol-1 // kcal.mol-1) -32999.4 // -7887

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.852214 -3.602206 0.501129
Mo 0.998551 3.279498 -0.281149
Mo -2.170678 0.235104 3.003467
Mo 2.336230 -2.494797 -0.287727
Mo -2.694819 2.538057 0.519158
Mo -3.300067 -0.751154 -0.347722
Mo 3.554978 1.068928 0.498423
O 3.683547 -3.579224 -0.199414
O 1.759254 2.288138 4.528102
O -3.623905 3.975814 0.317558
O 0.460926 -1.517109 0.565887
O 0.001322 -0.023734 -1.846153
O 1.077788 1.150118 0.555488
O -1.550601 0.350492 0.536985
O -3.023127 -0.767667 -2.052114
O 3.156495 -0.716608 0.069076
O 1.106607 -2.672825 4.539992
O 1.507137 -0.273799 3.139023
O -2.866617 0.388071 4.575301
O -0.989588 -1.181083 3.171193
O 0.835936 2.946006 -1.972750
O -2.177385 -2.353853 0.038896
O -0.953946 3.099577 0.096603
O 1.262876 4.990315 -0.217704
O -0.520613 1.451205 3.142501
O 2.136683 -2.222850 -1.984779
O 2.174625 -2.746694 1.964406
O 5.265217 1.152267 0.311896
O 3.264213 1.388738 2.258372
O -3.736325 1.254708 -0.344246
O -0.433799 -3.514620 2.267125
O 2.966410 2.621710 -0.325103
O -3.465418 -0.503757 2.001600
O -4.908415 -1.373927 -0.182374
O -2.852633 2.140764 2.271508
O 0.785289 -3.882376 -0.316013
O 1.292714 3.249455 1.947180
O -1.650102 -5.116738 0.312187
W 1.288568 1.729883 2.954380
W 0.854246 -1.998125 2.962921
As 0.000839 -0.005602 -0.205714

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.852214 -3.602206 0.501129 0.1240650E+06
2 0.998551 3.279498 -0.281149 0.1240644E+06
3 -2.170678 0.235104 3.003467 0.1240647E+06
4 2.336230 -2.494797 -0.287727 0.1240644E+06
5 -2.694819 2.538057 0.519158 0.1240651E+06
6 -3.300067 -0.751154 -0.347722 0.1240645E+06
7 3.554978 1.068928 0.498423 0.1240651E+06
8 3.683547 -3.579224 -0.199414 0.3194890E+03
9 1.759254 2.288138 4.528102 0.3193496E+03
10 -3.623905 3.975814 0.317558 0.3195078E+03
11 0.460926 -1.517109 0.565887 0.3190257E+03
12 0.001322 -0.023734 -1.846153 0.3193736E+03
13 1.077788 1.150118 0.555488 0.3190295E+03
14 -1.550601 0.350492 0.536985 0.3190414E+03
15 -3.023127 -0.767667 -2.052114 0.3195297E+03
16 3.156495 -0.716608 0.069076 0.3189147E+03
17 1.106607 -2.672825 4.539992 0.3193561E+03
18 1.507137 -0.273799 3.139023 0.3188813E+03
19 -2.866617 0.388071 4.575301 0.3194877E+03
20 -0.989588 -1.181083 3.171193 0.3189717E+03
21 0.835936 2.946006 -1.972750 0.3195202E+03
22 -2.177385 -2.353853 0.038896 0.3189158E+03
23 -0.953946 3.099577 0.096603 0.3189151E+03
24 1.262876 4.990315 -0.217704 0.3194857E+03
25 -0.520613 1.451205 3.142501 0.3189421E+03
26 2.136683 -2.222850 -1.984779 0.3195261E+03
27 2.174625 -2.746694 1.964406 0.3191180E+03
28 5.265217 1.152267 0.311896 0.3195107E+03
29 3.264213 1.388738 2.258372 0.3191584E+03
30 -3.736325 1.254708 -0.344246 0.3191031E+03
31 -0.433799 -3.514620 2.267125 0.3191468E+03
32 2.966410 2.621710 -0.325103 0.3191161E+03
33 -3.465418 -0.503757 2.001600 0.3192720E+03
34 -4.908415 -1.373927 -0.182374 0.3194901E+03
35 -2.852633 2.140764 2.271508 0.3192028E+03
36 0.785289 -3.882376 -0.316013 0.3191221E+03
37 1.292714 3.249455 1.947180 0.3191004E+03
38 -1.650102 -5.116738 0.312187 0.3195128E+03
39 1.288568 1.729883 2.954380 0.4361414E+07
40 0.854246 -1.998125 2.962921 0.4361414E+07
41 0.000839 -0.005602 -0.205714 0.4276109E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -3.233463 1.845729 0.064113 0.1642470E+00 0.6173652E+00 0.1397738E+01 0.5498363E+01 0.5883508E-01 0.2443316E+00 -0.3343219E+00 -0.8999032E-01
43 -1.770180 2.826111 0.295515 0.1521316E+00 0.6413954E+00 0.1292457E+01 0.4657860E+01 0.2538050E-01 0.2313796E+00 -0.3024104E+00 -0.7103079E-01
45 -3.365800 -0.613854 0.871347 0.4841108E-01 0.1900075E+00 0.9522068E-01 0.2332117E+01 0.3675520E-01 0.5013124E-01 -0.5276061E-01 -0.2629365E-02
46 -3.506757 0.302576 -0.329643 0.1028430E+00 0.3882096E+00 0.5060072E+00 0.4007176E+01 0.2968778E-01 0.1295193E+00 -0.1619861E+00 -0.3246687E-01
48 -3.151559 -0.758701 -1.259381 0.2334418E+00 0.8705799E+00 0.2969249E+01 0.7005442E+01 0.1681829E-01 0.3992132E+00 -0.5807814E+00 -0.1815682E+00
49 -2.700652 -1.585341 -0.140066 0.1129951E+00 0.4771089E+00 0.6918980E+00 0.3814420E+01 0.2701355E-01 0.1553470E+00 -0.1914169E+00 -0.3606982E-01
52 -2.853406 -0.151991 2.455734 0.1971465E+00 0.7221375E+00 0.2029430E+01 0.6372477E+01 0.5511542E-01 0.3120981E+00 -0.4436618E+00 -0.1315637E+00
55 -2.378178 -0.195167 0.096734 0.6606778E-01 0.2510220E+00 0.1845753E+00 0.2964041E+01 0.2290707E-01 0.7283865E-01 -0.8292180E-01 -0.1008314E-01
56 -1.845633 0.286565 1.733519 0.3210058E-01 0.1272993E+00 0.3483521E-01 0.1755127E+01 0.1938999E+00 0.3052599E-01 -0.2922715E-01 0.1298841E-02
58 -2.511785 1.223055 2.598982 0.7928632E-01 0.3125680E+00 0.2930983E+00 0.3226011E+01 0.2001593E-01 0.9410915E-01 -0.1100763E+00 -0.1596716E-01
60 -2.544067 0.317639 3.844044 0.2347264E+00 0.8314294E+00 0.2880299E+01 0.7402717E+01 0.7907681E-02 0.3950231E+00 -0.5821888E+00 -0.1871657E+00
61 -1.530729 -0.505511 3.083460 0.1637311E+00 0.6763919E+00 0.1504228E+01 0.4992294E+01 0.2453544E-01 0.2534298E+00 -0.3377616E+00 -0.8433181E-01
63 -2.089321 1.417880 0.507191 0.3852483E-01 0.1547510E+00 0.5482506E-01 0.1956805E+01 0.7856965E-01 0.3840923E-01 -0.3813071E-01 0.2785210E-03
66 -1.545462 -0.396274 -1.693005 0.7408123E-02 0.2693183E-01 0.1212616E-02 0.7203234E+00 0.1226220E+01 0.5296957E-02 -0.3860955E-02 0.1436002E-02
68 -0.189473 -2.517363 0.515092 0.3900699E-01 0.1568481E+00 0.5641096E-01 0.1971082E+01 0.6588138E-01 0.3902303E-01 -0.3883404E-01 0.1889869E-03
69 -1.278948 -4.412114 0.399136 0.2362887E+00 0.8544077E+00 0.2963747E+01 0.7283713E+01 0.4489378E-02 0.4017038E+00 -0.5898057E+00 -0.1881019E+00
72 -1.300846 0.867805 3.066591 0.9883401E-01 0.4163861E+00 0.5104423E+00 0.3496452E+01 0.2735714E-01 0.1300591E+00 -0.1560217E+00 -0.2596258E-01
75 -0.119181 -1.559660 3.063510 0.1117107E+00 0.4717983E+00 0.6771305E+00 0.3784555E+01 0.3071091E-01 0.1530308E+00 -0.1881121E+00 -0.3508126E-01
77 -0.745006 0.165755 0.149340 0.1630278E+00 0.4003882E+00 0.9128215E+00 0.8373389E+01 0.1365044E-01 0.2064233E+00 -0.3127496E+00 -0.1063263E+00
79 0.020655 -3.733920 0.070572 0.1698846E+00 0.6368649E+00 0.1499477E+01 0.5638398E+01 0.6221682E-01 0.2557649E+00 -0.3523135E+00 -0.9654866E-01
80 -1.547418 -2.934441 0.257112 0.1518293E+00 0.6400767E+00 0.1288075E+01 0.4652007E+01 0.2258465E-01 0.2307478E+00 -0.3014765E+00 -0.7072866E-01
81 0.176317 -2.781012 2.575884 0.9321250E-01 0.3709820E+00 0.4264799E+00 0.3559459E+01 0.1832558E-01 0.1168510E+00 -0.1409564E+00 -0.2410546E-01
82 -0.024897 3.172929 -0.078207 0.1124382E+00 0.4724321E+00 0.6813309E+00 0.3820590E+01 0.2715965E-01 0.1539457E+00 -0.1897834E+00 -0.3583771E-01
83 0.646699 -1.732064 1.725978 0.3955929E-01 0.1512325E+00 0.5338243E-01 0.2092741E+01 0.1205343E+00 0.3839253E-01 -0.3897692E-01 -0.5843931E-03
84 0.519064 0.549179 0.159445 0.1640905E+00 0.4043309E+00 0.9308155E+00 0.8382018E+01 0.1202382E-01 0.2086014E+00 -0.3161200E+00 -0.1075186E+00
86 0.430188 1.492268 -1.687509 0.7780684E-02 0.2871105E-01 0.1417389E-02 0.7332641E+00 0.9238389E+00 0.5662374E-02 -0.4146986E-02 0.1515388E-02
88 1.088880 -1.146261 -1.701404 0.8028647E-02 0.2981068E-01 0.1545521E-02 0.7441239E+00 0.8157397E+00 0.5892731E-02 -0.4332793E-02 0.1559938E-02
89 1.398556 0.669083 3.042616 0.1125238E+00 0.4769636E+00 0.6910359E+00 0.3789091E+01 0.3005598E-01 0.1547964E+00 -0.1903518E+00 -0.3555548E-01
90 1.511578 -3.202752 -0.286042 0.9578025E-01 0.3614937E+00 0.4316154E+00 0.3822132E+01 0.2388040E-01 0.1178188E+00 -0.1452642E+00 -0.2744539E-01
91 1.166549 1.417908 1.716512 0.3948153E-01 0.1507703E+00 0.5312649E-01 0.2092284E+01 0.1223359E+00 0.3827232E-01 -0.3885205E-01 -0.5797374E-03
92 1.543887 2.032697 3.805861 0.2458160E+00 0.8907672E+00 0.3235141E+01 0.7462184E+01 0.8016679E-02 0.4254224E+00 -0.6281530E+00 -0.2027306E+00
93 1.291925 2.536118 2.399692 0.1961965E+00 0.7364523E+00 0.2059939E+01 0.6198509E+01 0.4916472E-01 0.3129465E+00 -0.4417799E+00 -0.1288334E+00
96 1.019438 2.171953 0.137628 0.5976191E-01 0.2305936E+00 0.1495557E+00 0.2729858E+01 0.1967658E-01 0.6466093E-01 -0.7167345E-01 -0.7012522E-02
97 2.234453 -2.613187 0.884257 0.6102083E-01 0.2433206E+00 0.1633454E+00 0.2678537E+01 0.1064643E-01 0.6770942E-01 -0.7458867E-01 -0.6879256E-02
99 2.019630 2.915131 -0.287571 0.9712627E-01 0.3666942E+00 0.4453955E+00 0.3856591E+01 0.2326509E-01 0.1200403E+00 -0.1484070E+00 -0.2836672E-01
100 1.554955 -2.396452 2.412886 0.1993436E+00 0.7501389E+00 0.2135773E+01 0.6248973E+01 0.5081469E-01 0.3203397E+00 -0.4531447E+00 -0.1328050E+00
101 1.370789 -1.968703 0.140262 0.6117422E-01 0.2345527E+00 0.1564935E+00 0.2790317E+01 0.2081458E-01 0.6636195E-01 -0.7408574E-01 -0.7723786E-02
102 2.276855 1.093650 0.507877 0.3769932E-01 0.1511620E+00 0.5187794E-01 0.1932235E+01 0.7304253E-01 0.3736368E-01 -0.3693686E-01 0.4268140E-03
103 2.314657 1.542775 2.567212 0.8981305E-01 0.3587195E+00 0.3936786E+00 0.3460116E+01 0.1973952E-01 0.1115037E+00 -0.1333275E+00 -0.2182383E-01
104 2.226921 -2.349802 -1.194810 0.2312959E+00 0.8769503E+00 0.2944010E+01 0.6848333E+01 0.1674616E-01 0.3963937E+00 -0.5735499E+00 -0.1771561E+00
105 2.755694 -1.556059 -0.095933 0.1142038E+00 0.4809541E+00 0.7066146E+00 0.3851626E+01 0.2793238E-01 0.1573446E+00 -0.1944508E+00 -0.3710613E-01
106 3.055889 -3.076749 -0.237012 0.2310788E+00 0.8472222E+00 0.2868827E+01 0.7077545E+01 0.2642286E-01 0.3910476E+00 -0.5702896E+00 -0.1792420E+00
107 3.334931 0.125690 0.271408 0.1513808E+00 0.6401047E+00 0.1283609E+01 0.4628927E+01 0.2432326E-01 0.2301424E+00 -0.3002585E+00 -0.7011618E-01
108 3.387740 1.240358 1.431661 0.1869250E+00 0.6934322E+00 0.1836366E+01 0.6072788E+01 0.5789215E-01 0.2910332E+00 -0.4087083E+00 -0.1176751E+00
109 4.469615 1.113444 0.397739 0.2361980E+00 0.8525723E+00 0.2957840E+01 0.7294725E+01 0.4092886E-02 0.4012321E+00 -0.5893211E+00 -0.1880890E+00
110 -4.161473 -1.082568 -0.255052 0.2306880E+00 0.8442446E+00 0.2853547E+01 0.7082502E+01 0.2977159E-01 0.3898476E+00 -0.5686340E+00 -0.1787864E+00
111 -3.191632 3.306931 0.410494 0.2353890E+00 0.8522666E+00 0.2943340E+01 0.7255733E+01 0.3831145E-02 0.3997035E+00 -0.5863404E+00 -0.1866369E+00
112 -2.774162 2.315466 1.449287 0.1912943E+00 0.7049152E+00 0.1919361E+01 0.6208397E+01 0.5737634E-01 0.2998356E+00 -0.4234424E+00 -0.1236068E+00
114 -0.621977 -3.545083 1.437156 0.1846035E+00 0.6864445E+00 0.1790883E+01 0.6008154E+01 0.5808115E-01 0.2862517E+00 -0.4008924E+00 -0.1146406E+00
115 0.320278 1.564815 3.047756 0.1803430E+00 0.7428751E+00 0.1868493E+01 0.5339858E+01 0.2370551E-01 0.2890978E+00 -0.3924769E+00 -0.1033790E+00
116 1.149370 3.241990 0.879459 0.6460111E-01 0.2587029E+00 0.1864852E+00 0.2770417E+01 0.5926693E-02 0.7298028E-01 -0.8128482E-01 -0.8304546E-02
117 1.189698 -1.068607 3.049229 0.1743380E+00 0.7237470E+00 0.1753600E+01 0.5180199E+01 0.2139634E-01 0.2768392E+00 -0.3727417E+00 -0.9590246E-01
118 1.141922 4.194546 -0.244054 0.2307190E+00 0.8476791E+00 0.2862953E+01 0.7055385E+01 0.2538259E-01 0.3904758E+00 -0.5690318E+00 -0.1785560E+00
119 0.991116 -2.364150 3.816260 0.2465014E+00 0.8935864E+00 0.3255562E+01 0.7473240E+01 0.9234786E-02 0.4271805E+00 -0.6309644E+00 -0.2037839E+00
120 0.913042 3.098772 -1.185041 0.2303347E+00 0.8770991E+00 0.2926116E+01 0.6799810E+01 0.1728989E-01 0.3946877E+00 -0.5701005E+00 -0.1754129E+00
121 3.225881 1.887682 0.064855 0.1687892E+00 0.6355983E+00 0.1483694E+01 0.5589052E+01 0.6112109E-01 0.2539494E+00 -0.3489992E+00 -0.9504980E-01
122 0.001337 -0.014440 -1.006529 0.2105693E+00 0.6108667E+00 0.1768843E+01 0.8407339E+01 0.5786065E-03 0.3158012E+00 -0.4788858E+00 -0.1630846E+00
123 0.220843 -0.731999 0.164267 0.1623288E+00 0.3980148E+00 0.9041597E+00 0.8363214E+01 0.1089453E-01 0.2050309E+00 -0.3105581E+00 -0.1055272E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -0.546804 2.213556 1.555538 0.4070233E-02 0.1633308E-01 0.2544599E-03 0.4377679E+00 -0.1691198E+01 0.3020101E-02 -0.1956931E-02 0.1063169E-02
50 -0.519812 1.625126 0.163089 0.1023162E-01 0.4035265E-01 0.1358669E-02 0.8234718E+00 -0.1492054E+01 0.8109995E-02 -0.6131827E-02 0.1978168E-02
51 -0.331474 0.933287 1.567313 0.6953874E-02 0.2734165E-01 0.5518183E-03 0.6385081E+00 -0.1365440E+01 0.5284353E-02 -0.3733293E-02 0.1551060E-02
53 -2.645719 -0.218279 0.985667 0.2509799E-01 0.9575176E-01 0.1110102E-01 0.1548334E+01 -0.2411540E+01 0.2213595E-01 -0.2033395E-01 0.1801994E-02
54 -1.579347 -0.378980 -1.353999 0.7230847E-02 0.2509364E-01 0.7336664E-03 0.7425027E+00 -0.2540450E+01 0.4958611E-02 -0.3643812E-02 0.1314799E-02
59 -0.684067 -0.727565 1.587486 0.6737579E-02 0.2649700E-01 0.5159556E-03 0.6250618E+00 -0.1361104E+01 0.5106260E-02 -0.3588271E-02 0.1517989E-02
62 -1.131759 -1.254462 0.126433 0.1094109E-01 0.4309995E-01 0.1580023E-02 0.8621261E+00 -0.1516121E+01 0.8731558E-02 -0.6688129E-02 0.2043430E-02
64 -2.156432 1.055063 1.567256 0.1887243E-01 0.6670207E-01 0.4963539E-02 0.1382038E+01 -0.2114375E+01 0.1495804E-01 -0.1324057E-01 0.1717472E-02
67 -0.012289 -0.000323 3.114663 0.1136531E-01 0.5511344E-01 0.2042018E-02 0.7183303E+00 -0.1256035E+01 0.1083514E-01 -0.7891925E-02 0.2943218E-02
70 1.093745 -1.195840 -1.257760 0.7600604E-02 0.2665368E-01 0.7755686E-03 0.7596311E+00 -0.2137677E+01 0.5285904E-02 -0.3908388E-02 0.1377517E-02
71 1.664540 -0.373895 0.150835 0.1045602E-01 0.4107670E-01 0.1418129E-02 0.8387425E+00 -0.1500297E+01 0.8281648E-02 -0.6294122E-02 0.1987526E-02
73 2.066652 1.292094 1.476228 0.2095208E-01 0.7466875E-01 0.6935274E-02 0.1469556E+01 -0.2687958E+01 0.1701687E-01 -0.1536656E-01 0.1650315E-02
74 0.087864 -2.436925 1.487522 0.2135977E-01 0.7625510E-01 0.7255759E-02 0.1485953E+01 -0.2704118E+01 0.1743050E-01 -0.1579722E-01 0.1633278E-02
76 2.144002 -0.611681 1.518204 0.3918765E-02 0.1585048E-01 0.2207389E-03 0.4234669E+00 -0.1364578E+01 0.2921420E-02 -0.1880219E-02 0.1041200E-02
78 0.437451 -2.719161 0.184119 0.2894839E-01 0.1162771E+00 0.1922054E-01 0.1617433E+01 -0.5867504E+01 0.2721579E-01 -0.2536230E-01 0.1853490E-02
85 0.963988 -0.207589 1.570521 0.7251202E-02 0.2870923E-01 0.6004981E-03 0.6520410E+00 -0.1352749E+01 0.5564856E-02 -0.3952403E-02 0.1612453E-02
87 0.472508 1.521576 -1.276614 0.7449063E-02 0.2622382E-01 0.7695693E-03 0.7465976E+00 -0.2260229E+01 0.5186414E-02 -0.3816872E-02 0.1369542E-02
94 1.131319 2.362879 0.976801 0.2759090E-01 0.1067542E+00 0.1389932E-01 0.1626190E+01 -0.2456373E+01 0.2502581E-01 -0.2336307E-01 0.1662742E-02
95 2.145766 1.718597 0.183649 0.2843199E-01 0.1135436E+00 0.1802994E-01 0.1607420E+01 -0.4982847E+01 0.2652860E-01 -0.2467131E-01 0.1857289E-02
98 1.494145 -2.169820 0.982658 0.2730624E-01 0.1051875E+00 0.1328340E-01 0.1622129E+01 -0.2360984E+01 0.2464074E-01 -0.2298460E-01 0.1656136E-02
113 -2.541278 1.049079 0.189399 0.2949754E-01 0.1179299E+00 0.1824840E-01 0.1645504E+01 -0.3291121E+01 0.2774057E-01 -0.2599867E-01 0.1741903E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -0.038598 -0.006557 1.887892 0.3893834E-02 0.1523820E-01 0.8287269E-04 0.4358212E+00 -0.6080114E-01 0.2816415E-02 -0.1823278E-02 0.9931366E-03
57 2.001088 -0.516469 1.430921 0.3903655E-02 0.1587009E-01 0.1702868E-03 0.4202292E+00 -0.6829380E+00 0.2922892E-02 -0.1878263E-02 0.1044629E-02
65 -0.570232 1.904957 1.399342 0.3977982E-02 0.1607758E-01 0.1520106E-03 0.4280528E+00 -0.4542623E+00 0.2966348E-02 -0.1913302E-02 0.1053046E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 68 1 13 2.464986 2.466561 31
2 80 1 24 1.878329 1.878530 25
3 114 1 33 1.816998 1.817297 23
4 79 1 39 1.851387 1.851937 28
5 69 1 41 1.722246 1.722277 24
6 106 2 5 1.731775 1.731831 25
7 96 3 15 2.289214 2.290528 30
8 120 3 23 1.731812 1.731855 23
9 82 3 25 1.996826 1.997171 26
10 118 3 26 1.732278 1.732325 25
11 99 3 34 2.075352 2.076301 27
12 116 3 40 2.247862 2.248518 27
13 56 4 16 2.545849 2.547154 29
14 60 4 21 1.725802 1.725827 24
15 61 4 22 1.851672 1.852171 24
16 72 4 27 2.054494 2.054969 29
17 52 4 35 1.796108 1.796577 24
18 58 4 38 2.152293 2.153330 28
19 101 5 13 2.280635 2.281916 28
20 105 5 18 1.990502 1.990836 25
21 104 5 28 1.730249 1.730292 24
22 97 5 29 2.271931 2.272567 31
23 90 5 39 2.081248 2.082218 27
24 92 6 8 1.734876 1.734885 22
25 91 6 15 2.476941 2.478360 32
26 89 6 20 2.024007 2.024225 27
27 115 6 27 1.840159 1.840578 23
28 103 6 31 2.122259 2.123111 27
29 93 6 40 1.823066 1.823520 26
30 111 7 9 1.723656 1.723681 23
31 63 7 16 2.468804 2.470493 31
32 43 7 25 1.877365 1.877559 24
33 42 7 32 1.864721 1.865278 26
34 112 7 38 1.803740 1.804118 24
35 55 10 16 2.248769 2.250107 27
36 48 10 17 1.726824 1.726856 24
37 49 10 24 1.994625 1.994988 25
38 46 10 32 2.052758 2.053708 26
39 45 10 35 2.368092 2.368716 28
40 110 10 37 1.732619 1.732689 24
41 83 11 13 2.476257 2.477666 32
42 119 11 19 1.733800 1.733811 22
43 117 11 20 1.852182 1.852584 22
44 75 11 22 2.027476 2.027714 26
45 100 11 29 1.816807 1.817237 25
46 81 11 33 2.107831 2.108651 29
47 102 12 15 2.479177 2.480806 29
48 107 12 18 1.879167 1.879365 24
49 109 12 30 1.722398 1.722427 25
50 108 12 31 1.812247 1.812533 26
51 121 12 34 1.853575 1.854133 26
52 123 13 36 1.758323 1.758357 24
53 66 14 17 3.121401 3.176233 35
54 86 14 23 3.087388 3.129305 35
55 88 14 28 3.068403 3.107523 35
56 122 14 36 1.640539 1.640544 21
57 84 15 36 1.753550 1.753584 23
58 77 16 36 1.756522 1.756553 26

Timing

Factor
Cpu 89076.32
System 339.08
Elapsed 89853.97


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