GENERAL INFO

Title: /PMoW P01Mo03W09O40-0H-iso-433
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115226
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O40PW9
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 0.59
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -405.2292 eV
Kinetic Energy 407.5541 eV
Coulomb (Steric+OrbInt) Energy -71.8884 eV
XC Energy -380.1730 eV
Solvation -10.3070 eV
Total Bonding Energy -460.0435 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073209
Orthogonalized Fragments: 0.00056904351476
SCF: 0.00033514568138

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
-0.77034333 0.13614746 0.86391532 1.16546757

Quadrupole moment

XX YY ZZ XY XZ YZ
3.78633315 0.23815817 3.55051031 -0.00264167 -0.24164892 -3.78369148

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.840539 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.453 41.675 225.682 316.810
Internal Energy (kcal.mol-1): 0.889 0.889 125.461 127.239
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.011 225.972
G (kJ.mol-1 // kcal.mol-1) -44247.8 // -10575.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.104821 -2.542630 2.549560
W -0.103333 -2.544578 -2.546490
W 0.094141 2.548531 -2.548796
W -0.095631 2.538904 2.546685
W 2.542115 -2.541319 0.096333
W 2.548997 2.545887 -0.102074
W -2.550320 -0.101660 -2.535882
W -2.551038 0.099125 2.537324
W 2.546052 0.096301 -2.549817
Mo -2.557529 2.566721 0.090850
Mo -2.556756 -2.566435 -0.084410
Mo 2.567474 -0.088929 2.558521
O 0.896500 -0.919767 0.883499
O -0.898373 -0.886755 -0.914955
O 0.904687 0.901073 -0.889947
O -0.890787 0.885415 0.909517
O -3.031979 -1.171585 1.170423
O 3.021987 -1.165396 -1.166302
O -3.023605 1.173845 -1.174463
O 3.029222 1.177074 1.173674
O 1.172234 -1.167076 -3.018115
O 1.171893 1.171149 3.028293
O -1.166534 1.171166 -3.013596
O -1.172162 -1.170916 3.008772
O -1.170153 3.031876 -1.178281
O -1.171824 -3.028630 1.174677
O 1.169925 3.010894 1.169438
O 1.165640 -3.016578 -1.169468
O 3.385777 -1.503238 1.500752
O -3.385837 -1.499750 -1.501263
O 3.387999 1.496271 -1.493833
O -3.387397 1.497995 1.495658
O 1.497221 -1.498677 3.386725
O 1.501765 1.498303 -3.381453
O -1.500660 1.496322 3.382907
O -1.495354 -1.494488 -3.389236
O -1.499124 -3.385532 -1.505175
O -1.495411 3.383317 1.498898
O 1.497035 -3.387976 1.498673
O 1.495163 3.385071 -1.495984
O -0.186954 -3.742062 3.752181
O 0.189968 -3.744734 -3.747645
O -0.191806 3.747279 -3.752698
O 0.191998 3.742550 3.746094
O 3.742684 -3.742804 -0.195610
O 3.746381 3.749922 0.189978
O -3.749672 3.761257 -0.197850
O -3.749493 -3.761490 0.200575
O -3.749007 0.190727 -3.739533
O -3.750861 -0.191541 3.739833
O 3.760946 0.197876 3.752164
O 3.748424 -0.194822 -3.748492
P 0.000446 -0.006082 -0.000536

Total CPs

Type CP Number
3,-3 53
3,+1 37
3,+3 14
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.104821 -2.542630 2.549560 0.4361414E+07
2 -0.103333 -2.544578 -2.546490 0.4361414E+07
3 0.094141 2.548531 -2.548796 0.4361414E+07
4 -0.095631 2.538904 2.546685 0.4361414E+07
5 2.542115 -2.541319 0.096333 0.4361414E+07
6 2.548997 2.545887 -0.102074 0.4361414E+07
7 -2.550320 -0.101660 -2.535882 0.4361414E+07
8 -2.551038 0.099125 2.537324 0.4361414E+07
9 2.546052 0.096301 -2.549817 0.4361414E+07
10 -2.557529 2.566721 0.090850 0.1240648E+06
11 -2.556756 -2.566435 -0.084410 0.1240648E+06
12 2.567474 -0.088929 2.558521 0.1240648E+06
13 0.896500 -0.919767 0.883499 0.3187778E+03
14 -0.898373 -0.886755 -0.914955 0.3187784E+03
15 0.904687 0.901073 -0.889947 0.3187733E+03
16 -0.890787 0.885415 0.909517 0.3187792E+03
17 -3.031979 -1.171585 1.170423 0.3189486E+03
18 3.021987 -1.165396 -1.166302 0.3188750E+03
19 -3.023605 1.173845 -1.174463 0.3189472E+03
20 3.029222 1.177074 1.173674 0.3189482E+03
21 1.172234 -1.167076 -3.018115 0.3188733E+03
22 1.171893 1.171149 3.028293 0.3189476E+03
23 -1.166534 1.171166 -3.013596 0.3188792E+03
24 -1.172162 -1.170916 3.008772 0.3188789E+03
25 -1.170153 3.031876 -1.178281 0.3189470E+03
26 -1.171824 -3.028630 1.174677 0.3189509E+03
27 1.169925 3.010894 1.169438 0.3188790E+03
28 1.165640 -3.016578 -1.169468 0.3188749E+03
29 3.385777 -1.503238 1.500752 0.3190417E+03
30 -3.385837 -1.499750 -1.501263 0.3190394E+03
31 3.387999 1.496271 -1.493833 0.3189711E+03
32 -3.387397 1.497995 1.495658 0.3190397E+03
33 1.497221 -1.498677 3.386725 0.3190392E+03
34 1.501765 1.498303 -3.381453 0.3189698E+03
35 -1.500660 1.496322 3.382907 0.3189771E+03
36 -1.495354 -1.494488 -3.389236 0.3189778E+03
37 -1.499124 -3.385532 -1.505175 0.3190396E+03
38 -1.495411 3.383317 1.498898 0.3190419E+03
39 1.497035 -3.387976 1.498673 0.3189778E+03
40 1.495163 3.385071 -1.495984 0.3189708E+03
41 -0.186954 -3.742062 3.752181 0.3194064E+03
42 0.189968 -3.744734 -3.747645 0.3194067E+03
43 -0.191806 3.747279 -3.752698 0.3194064E+03
44 0.191998 3.742550 3.746094 0.3194063E+03
45 3.742684 -3.742804 -0.195610 0.3194058E+03
46 3.746381 3.749922 0.189978 0.3194061E+03
47 -3.749672 3.761257 -0.197850 0.3195549E+03
48 -3.749493 -3.761490 0.200575 0.3195545E+03
49 -3.749007 0.190727 -3.739533 0.3194051E+03
50 -3.750861 -0.191541 3.739833 0.3194062E+03
51 3.760946 0.197876 3.752164 0.3195551E+03
52 3.748424 -0.194822 -3.748492 0.3194069E+03
53 0.000446 -0.006082 -0.000536 0.2439500E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.995180 1.993857 -1.991180 0.1265762E-01 0.5992162E-01 0.2124204E-02 0.7905873E+00 -0.1152246E+01 0.1196082E-01 -0.8941240E-02 0.3019582E-02
55 -0.564905 -1.696254 0.518810 0.8471444E-02 0.3504724E-01 0.9857394E-03 0.6921843E+00 -0.1451730E+01 0.6852005E-02 -0.4942199E-02 0.1909805E-02
56 -1.692142 -0.558684 0.529705 0.8428252E-02 0.3482490E-01 0.9708213E-03 0.6906942E+00 -0.1448964E+01 0.6806373E-02 -0.4906521E-02 0.1899852E-02
61 -1.321249 2.100460 1.043677 0.2403361E-01 0.9528706E-01 0.1213253E-01 0.1447474E+01 -0.3770936E+01 0.2162807E-01 -0.1943438E-01 0.2193690E-02
62 -2.002571 -2.001722 -1.993457 0.1246681E-01 0.5904477E-01 0.2078361E-02 0.7822713E+00 -0.1163120E+01 0.1176534E-01 -0.8769484E-02 0.2995855E-02
65 -1.767118 -1.764669 1.747578 0.1225069E-01 0.6185078E-01 0.2546777E-02 0.7253293E+00 -0.1245541E+01 0.1217772E-01 -0.8892748E-02 0.3284974E-02
66 -2.105967 -1.342424 -1.027081 0.2426270E-01 0.9604206E-01 0.1202791E-01 0.1458984E+01 -0.3304553E+01 0.2184550E-01 -0.1968049E-01 0.2165014E-02
69 -0.525235 0.553570 -1.686093 0.8769705E-02 0.3672016E-01 0.1064574E-02 0.6998693E+00 -0.1433805E+01 0.7190831E-02 -0.5201622E-02 0.1989209E-02
70 -0.553987 1.692193 -0.530306 0.8300587E-02 0.3425554E-01 0.9389135E-03 0.6845373E+00 -0.1448271E+01 0.6686306E-02 -0.4808727E-02 0.1877578E-02
71 -1.689374 0.559232 -0.528560 0.8462266E-02 0.3507366E-01 0.9841147E-03 0.6904144E+00 -0.1448387E+01 0.6854584E-02 -0.4940752E-02 0.1913832E-02
72 -0.530258 -0.558291 1.680886 0.8810829E-02 0.3681584E-01 0.1074115E-02 0.7035145E+00 -0.1438036E+01 0.7215160E-02 -0.5226360E-02 0.1988800E-02
73 -0.046075 -0.046487 -2.902900 0.5004174E-02 0.2042885E-01 0.5230852E-03 0.4938442E+00 -0.1442977E+02 0.3825169E-02 -0.2543126E-02 0.1282043E-02
75 -1.171456 -1.186733 -2.123044 0.2589366E-01 0.1048072E+00 0.1566434E-01 0.1490085E+01 -0.6432836E+01 0.2397502E-01 -0.2174824E-01 0.2226783E-02
76 -2.004347 2.002502 1.990110 0.1246399E-01 0.5906972E-01 0.2087022E-02 0.7816464E+00 -0.1164594E+01 0.1176877E-01 -0.8770113E-02 0.2998658E-02
79 -1.177101 1.177898 2.117727 0.2570512E-01 0.1040180E+00 0.1544636E-01 0.1483215E+01 -0.6562926E+01 0.2376471E-01 -0.2152492E-01 0.2239791E-02
82 -1.762193 1.766564 -1.751647 0.1226550E-01 0.6198364E-01 0.2558360E-02 0.7252345E+00 -0.1247889E+01 0.1220363E-01 -0.8911359E-02 0.3292275E-02
83 -0.097487 2.909896 0.089931 0.4881368E-02 0.2009828E-01 0.4800248E-03 0.4816041E+00 -0.4247947E+01 0.3753023E-02 -0.2481475E-02 0.1271548E-02
87 0.567840 0.514020 1.693080 0.8423348E-02 0.3481575E-01 0.9720161E-03 0.6902058E+00 -0.1450894E+01 0.6803877E-02 -0.4903816E-02 0.1900061E-02
89 0.539495 1.679169 0.546438 0.8734610E-02 0.3655387E-01 0.1054147E-02 0.6983701E+00 -0.1433117E+01 0.7155984E-02 -0.5173500E-02 0.1982484E-02
92 1.764883 1.749665 1.765126 0.1226590E-01 0.6198516E-01 0.2558086E-02 0.7252553E+00 -0.1246939E+01 0.1220399E-01 -0.8911686E-02 0.3292303E-02
94 1.757637 -1.754137 -1.754372 0.1240276E-01 0.6265022E-01 0.2612143E-02 0.7309498E+00 -0.1242719E+01 0.1234979E-01 -0.9037032E-02 0.3312761E-02
95 0.526315 -1.686640 -0.559477 0.8864216E-02 0.3701487E-01 0.1083509E-02 0.7068124E+00 -0.1435819E+01 0.7259252E-02 -0.5264787E-02 0.1994465E-02
96 2.002403 -1.992366 2.003350 0.1246455E-01 0.5904736E-01 0.2077905E-02 0.7820009E+00 -0.1162289E+01 0.1176519E-01 -0.8768537E-02 0.2996651E-02
97 0.550322 -0.531499 -1.687449 0.8735211E-02 0.3638357E-01 0.1048681E-02 0.7017196E+00 -0.1437419E+01 0.7127722E-02 -0.5159552E-02 0.1968170E-02
102 1.336965 -1.037602 2.099838 0.2393048E-01 0.9445609E-01 0.1173934E-01 0.1449780E+01 -0.3459517E+01 0.2144854E-01 -0.1928306E-01 0.2165484E-02
103 0.099648 -0.096184 2.907240 0.4899640E-02 0.2016109E-01 0.4819880E-03 0.4831028E+00 -0.4168161E+01 0.3766009E-02 -0.2491747E-02 0.1274262E-02
106 2.117522 1.155103 -1.204831 0.2555200E-01 0.1029306E+00 0.1509477E-01 0.1484033E+01 -0.6356657E+01 0.2351977E-01 -0.2130691E-01 0.2212865E-02
107 1.695322 0.523508 0.559329 0.8381642E-02 0.3471670E-01 0.9628822E-03 0.6864726E+00 -0.1446622E+01 0.6779120E-02 -0.4879064E-02 0.1900056E-02
108 2.913159 -0.094750 0.106937 0.4920409E-02 0.2025580E-01 0.4860901E-03 0.4842455E+00 -0.4135940E+01 0.3784667E-02 -0.2505382E-02 0.1279284E-02
110 1.686532 -0.538892 -0.545907 0.8766311E-02 0.3657924E-01 0.1055466E-02 0.7021122E+00 -0.1432882E+01 0.7166654E-02 -0.5188498E-02 0.1978156E-02
113 2.105001 -1.032313 1.337185 0.2422249E-01 0.9587615E-01 0.1204257E-01 0.1457473E+01 -0.3384748E+01 0.2180173E-01 -0.1963442E-01 0.2167307E-02
115 -2.103186 1.329496 1.034740 0.2401117E-01 0.9501964E-01 0.1191555E-01 0.1449290E+01 -0.3517628E+01 0.2157457E-01 -0.1939422E-01 0.2180344E-02
126 -0.107849 -2.910844 -0.099059 0.4928879E-02 0.2029329E-01 0.4871982E-03 0.4847387E+00 -0.4072217E+01 0.3792088E-02 -0.2510853E-02 0.1281235E-02
128 -1.329900 -2.103217 -1.043808 0.2405983E-01 0.9517777E-01 0.1201707E-01 0.1451773E+01 -0.3608252E+01 0.2162032E-01 -0.1944619E-01 0.2174126E-02
129 1.163442 -2.125064 1.194356 0.2601601E-01 0.1054384E+00 0.1586410E-01 0.1492847E+01 -0.6482254E+01 0.2413155E-01 -0.2190349E-01 0.2228059E-02
131 1.155376 2.114268 -1.206350 0.2549499E-01 0.1027731E+00 0.1507233E-01 0.1480783E+01 -0.6514421E+01 0.2346989E-01 -0.2124649E-01 0.2223398E-02
136 1.169938 1.198230 -2.108204 0.2524380E-01 0.1014650E+00 0.1470154E-01 0.1475327E+01 -0.6570274E+01 0.2314809E-01 -0.2092992E-01 0.2218166E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.361221 0.002209 0.001662 0.4280156E-02 0.1765736E-01 0.1518161E-03 0.4403384E+00 -0.3027477E+00 0.3266861E-02 -0.2119382E-02 0.1147480E-02
58 0.034481 -0.025614 2.361296 0.4355825E-02 0.1802024E-01 0.1590625E-03 0.4442594E+00 -0.2966374E+00 0.3336943E-02 -0.2168825E-02 0.1168117E-02
64 -1.121602 -1.123446 1.088659 0.4922455E-02 0.2014235E-01 0.1469510E-03 0.4873107E+00 -0.4369468E-01 0.3766041E-02 -0.2496494E-02 0.1269547E-02
68 -1.843376 -1.843118 -1.827153 0.1218280E-01 0.5585052E-01 0.1232620E-02 0.7958501E+00 -0.6742915E+00 0.1116045E-01 -0.8358263E-02 0.2802183E-02
74 -1.112414 1.124893 -1.089615 0.4886499E-02 0.2001660E-01 0.1452267E-03 0.4844168E+00 -0.3989993E-01 0.3740115E-02 -0.2476081E-02 0.1264034E-02
77 0.015740 0.014195 -2.359363 0.4443736E-02 0.1844041E-01 0.1659861E-03 0.4488381E+00 -0.2717548E+00 0.3418266E-02 -0.2226430E-02 0.1191836E-02
80 -0.022277 2.356679 0.008929 0.4319042E-02 0.1788165E-01 0.1551803E-03 0.4414193E+00 -0.2942612E+00 0.3309162E-02 -0.2147913E-02 0.1161249E-02
88 2.360926 -0.006123 0.020824 0.4354354E-02 0.1802949E-01 0.1577984E-03 0.4437817E+00 -0.2949972E+00 0.3338296E-02 -0.2169220E-02 0.1169076E-02
100 -0.036708 -2.365257 -0.023880 0.4380948E-02 0.1814356E-01 0.1612275E-03 0.4454896E+00 -0.2974911E+00 0.3360708E-02 -0.2185527E-02 0.1175181E-02
101 1.110081 -1.104650 -1.114750 0.5032501E-02 0.2073335E-01 0.1547522E-03 0.4911907E+00 -0.3410579E-01 0.3879893E-02 -0.2576448E-02 0.1303445E-02
120 1.122502 1.086040 1.118150 0.4888517E-02 0.2002977E-01 0.1454370E-03 0.4844317E+00 -0.5759189E-01 0.3742588E-02 -0.2477735E-02 0.1264853E-02
127 1.843122 -1.826194 1.843637 0.1217885E-01 0.5583300E-01 0.1230446E-02 0.7956698E+00 -0.6756744E+00 0.1115653E-01 -0.8354803E-02 0.2801724E-02
130 1.838881 1.837931 -1.836477 0.1239952E-01 0.5689475E-01 0.1286536E-02 0.8045425E+00 -0.7065403E+00 0.1138972E-01 -0.8555749E-02 0.2833969E-02
178 -1.838846 1.837204 1.818951 0.1214900E-01 0.5562198E-01 0.1210460E-02 0.7954283E+00 -0.6633622E+00 0.1111380E-01 -0.8322107E-02 0.2791694E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -3.195808 3.206247 -0.063195 0.2431519E+00 0.8548143E+00 0.3097846E+01 0.7636088E+01 0.4714419E-03 0.4144456E+00 -0.6151876E+00 -0.2007420E+00
60 -1.692887 1.694829 0.493646 0.3453144E-01 0.1426674E+00 0.4464345E-01 0.1768669E+01 0.8161956E-02 0.3429169E-01 -0.3291655E-01 0.1375143E-02
63 -1.696274 -1.695452 -0.493176 0.3478402E-01 0.1436285E+00 0.4538192E-01 0.1778301E+01 0.7655734E-02 0.3458037E-01 -0.3325361E-01 0.1326760E-02
67 -1.976939 -0.841351 -2.971350 0.1417208E+00 0.5651622E+00 0.1074828E+01 0.4697093E+01 0.2884706E-01 0.2048028E+00 -0.2683151E+00 -0.6351229E-01
78 -1.685025 0.482412 1.687655 0.4079530E-01 0.1620857E+00 0.6159214E-01 0.2055348E+01 0.1069316E-01 0.4089521E-01 -0.4126901E-01 -0.3737996E-03
81 -0.576865 1.810488 -2.780154 0.1452818E+00 0.6133920E+00 0.1198330E+01 0.4510526E+01 0.9433565E-02 0.2175120E+00 -0.2816760E+00 -0.6416401E-01
84 -0.483670 1.676374 1.692535 0.4040932E-01 0.1601292E+00 0.5998707E-01 0.2047757E+01 0.1112683E-01 0.4035094E-01 -0.4066957E-01 -0.3186389E-03
85 -0.842382 1.972181 2.972917 0.1435971E+00 0.5730122E+00 0.1106923E+01 0.4735425E+01 0.3079745E-01 0.2085627E+00 -0.2738724E+00 -0.6530966E-01
86 -0.578810 2.789193 -1.814050 0.1447571E+00 0.6079158E+00 0.1183435E+01 0.4523793E+01 0.1093980E-01 0.2159062E+00 -0.2798334E+00 -0.6392722E-01
90 -0.839516 2.969655 1.977475 0.1429151E+00 0.5685106E+00 0.1092861E+01 0.4735201E+01 0.3017827E-01 0.2069189E+00 -0.2717102E+00 -0.6479127E-01
91 -0.060394 3.198060 -3.201106 0.2538541E+00 0.9118111E+00 0.3446762E+01 0.7691576E+01 0.1005157E-02 0.4441879E+00 -0.6604229E+00 -0.2162351E+00
93 0.575030 -1.807068 -2.781258 0.1410252E+00 0.5959648E+00 0.1125387E+01 0.4417949E+01 0.8787135E-02 0.2090334E+00 -0.2690756E+00 -0.6004218E-01
98 0.491004 -1.695725 1.680626 0.4060871E-01 0.1611752E+00 0.6077179E-01 0.2051227E+01 0.1174888E-01 0.4063781E-01 -0.4098183E-01 -0.3440196E-03
99 0.845483 -1.975208 2.976916 0.1467222E+00 0.5838356E+00 0.1157508E+01 0.4817431E+01 0.3434037E-01 0.2144971E+00 -0.2830353E+00 -0.6853819E-01
104 0.838842 2.974568 -1.976805 0.1425994E+00 0.5686795E+00 0.1088788E+01 0.4716374E+01 0.2899006E-01 0.2065343E+00 -0.2708987E+00 -0.6436443E-01
105 1.978483 0.841906 -2.973581 0.1447301E+00 0.5776463E+00 0.1125735E+01 0.4759369E+01 0.3076859E-01 0.2108257E+00 -0.2772399E+00 -0.6641414E-01
109 1.691392 1.687716 -0.486781 0.4071939E-01 0.1620169E+00 0.6133517E-01 0.2049848E+01 0.1142574E-01 0.4084073E-01 -0.4117723E-01 -0.3365072E-03
111 2.781130 -1.804415 -0.575883 0.1437936E+00 0.6073008E+00 0.1172810E+01 0.4478253E+01 0.8931136E-02 0.2145354E+00 -0.2772457E+00 -0.6271022E-01
112 2.972465 -1.977207 0.842779 0.1437703E+00 0.5713872E+00 0.1106398E+01 0.4758439E+01 0.3200444E-01 0.2085192E+00 -0.2741915E+00 -0.6567236E-01
114 2.977931 -0.834963 1.987165 0.1329398E+00 0.5267320E+00 0.9163792E+00 0.4530179E+01 0.4121980E-01 0.1872133E+00 -0.2427435E+00 -0.5553026E-01
116 -2.974183 1.989559 0.831456 0.1315716E+00 0.5215743E+00 0.8965450E+00 0.4496768E+01 0.3887076E-01 0.1846540E+00 -0.2389144E+00 -0.5426042E-01
117 -2.789285 -1.825192 0.577512 0.1329070E+00 0.5599271E+00 0.9711102E+00 0.4259854E+01 0.1007977E-01 0.1927049E+00 -0.2454279E+00 -0.5272307E-01
118 -1.812459 -0.576125 2.772324 0.1419996E+00 0.6004382E+00 0.1143231E+01 0.4435646E+01 0.8046410E-02 0.2110452E+00 -0.2719808E+00 -0.6093563E-01
119 -1.688040 -0.484143 -1.689514 0.4174643E-01 0.1666602E+00 0.6547015E-01 0.2077209E+01 0.1066794E-01 0.4220119E-01 -0.4273735E-01 -0.5361539E-03
121 -0.843216 -1.973643 -2.976362 0.1445604E+00 0.5763865E+00 0.1122281E+01 0.4760450E+01 0.3152133E-01 0.2103919E+00 -0.2766872E+00 -0.6629527E-01
122 -0.491202 -1.680046 -1.695057 0.4052955E-01 0.1606345E+00 0.6036392E-01 0.2051449E+01 0.1145579E-01 0.4050297E-01 -0.4084732E-01 -0.3443507E-03
123 -0.574613 -1.808019 2.777831 0.1432131E+00 0.6055989E+00 0.1164051E+01 0.4460663E+01 0.9461900E-02 0.2134903E+00 -0.2755810E+00 -0.6209061E-01
124 0.571974 -2.779378 -1.809122 0.1427261E+00 0.6025295E+00 0.1153344E+01 0.4458004E+01 0.9419154E-02 0.2123415E+00 -0.2740507E+00 -0.6170916E-01
125 0.844501 -2.973951 1.978127 0.1439607E+00 0.5737993E+00 0.1111843E+01 0.4748900E+01 0.3114845E-01 0.2091714E+00 -0.2748929E+00 -0.6572153E-01
132 1.989578 -0.831982 2.974114 0.1303927E+00 0.5166477E+00 0.8785207E+00 0.4472060E+01 0.3766932E-01 0.1823779E+00 -0.2355940E+00 -0.5321601E-01
133 1.810062 -0.576403 -2.782814 0.1452321E+00 0.6130670E+00 0.1197552E+01 0.4510341E+01 0.9273302E-02 0.2173920E+00 -0.2815173E+00 -0.6412530E-01
134 1.700904 -0.498261 1.689996 0.3436940E-01 0.1417879E+00 0.4402135E-01 0.1765742E+01 0.8852073E-02 0.3406302E-01 -0.3267906E-01 0.1383956E-02
135 0.491278 1.689800 -1.684495 0.3912698E-01 0.1542359E+00 0.5502880E-01 0.2014752E+01 0.1174784E-01 0.3865377E-01 -0.3874858E-01 -0.9480640E-04
137 3.192416 -3.192162 -0.061325 0.2533942E+00 0.9155127E+00 0.3448543E+01 0.7637357E+01 0.1001430E-02 0.4439229E+00 -0.6589676E+00 -0.2150447E+00
138 2.783138 -0.574752 -1.808817 0.1424672E+00 0.6007881E+00 0.1147934E+01 0.4457420E+01 0.8686302E-02 0.2117132E+00 -0.2732294E+00 -0.6151619E-01
139 -1.820588 2.793534 -0.578961 0.1323491E+00 0.5580830E+00 0.9625079E+00 0.4244070E+01 0.1176238E-01 0.1917031E+00 -0.2438855E+00 -0.5218238E-01
140 -2.976697 -0.845504 -1.973436 0.1474029E+00 0.5859280E+00 0.1168146E+01 0.4837405E+01 0.3627730E-01 0.2157534E+00 -0.2850249E+00 -0.6927145E-01
141 -3.199595 0.056281 -3.187887 0.2532041E+00 0.9145052E+00 0.3442812E+01 0.7636215E+01 0.1057670E-02 0.4433908E+00 -0.6581554E+00 -0.2147645E+00
142 -3.200991 -0.057925 3.188765 0.2534186E+00 0.9137779E+00 0.3444996E+01 0.7653089E+01 0.1037975E-02 0.4436806E+00 -0.6589168E+00 -0.2152362E+00
143 -2.785131 1.826665 -0.576404 0.1318454E+00 0.5557120E+00 0.9545637E+00 0.4235178E+01 0.9848065E-02 0.1906828E+00 -0.2424376E+00 -0.5175480E-01
144 -2.972673 -1.990444 -0.831046 0.1293368E+00 0.5118629E+00 0.8619884E+00 0.4453108E+01 0.3689873E-01 0.1802847E+00 -0.2326036E+00 -0.5231896E-01
145 1.804708 -2.778094 -0.577142 0.1433420E+00 0.6055192E+00 0.1165365E+01 0.4467942E+01 0.7974684E-02 0.2136459E+00 -0.2759120E+00 -0.6226609E-01
146 2.976803 1.975344 -0.842235 0.1452472E+00 0.5794356E+00 0.1133985E+01 0.4772959E+01 0.3222407E-01 0.2118069E+00 -0.2787548E+00 -0.6694796E-01
147 2.787740 1.812351 0.576700 0.1427140E+00 0.5994241E+00 0.1147394E+01 0.4480467E+01 0.1090025E-01 0.2118082E+00 -0.2737604E+00 -0.6195216E-01
148 1.976258 2.973804 -0.842991 0.1438369E+00 0.5735726E+00 0.1109382E+01 0.4743968E+01 0.3029682E-01 0.2089708E+00 -0.2745485E+00 -0.6557769E-01
149 0.577642 2.774151 1.808979 0.1434027E+00 0.6065036E+00 0.1168002E+01 0.4463841E+01 0.8746170E-02 0.2138896E+00 -0.2761533E+00 -0.6226368E-01
150 1.690189 0.490098 -1.684829 0.3959997E-01 0.1563869E+00 0.5677119E-01 0.2027236E+01 0.1110484E-01 0.3927419E-01 -0.3945166E-01 -0.1774709E-03
151 3.197686 3.198179 0.055729 0.2537092E+00 0.9137972E+00 0.3449381E+01 0.7667560E+01 0.9877280E-03 0.4442410E+00 -0.6600327E+00 -0.2157917E+00
152 -3.195362 -3.206241 0.067576 0.2430554E+00 0.8549439E+00 0.3096278E+01 0.7629881E+01 0.3485577E-03 0.4142873E+00 -0.6148387E+00 -0.2005514E+00
153 -1.985765 -2.977089 -0.833761 0.1312709E+00 0.5203514E+00 0.8917706E+00 0.4490181E+01 0.3970347E-01 0.1840782E+00 -0.2380686E+00 -0.5399037E-01
154 -0.845422 -2.973800 -1.980418 0.1458007E+00 0.5796038E+00 0.1141156E+01 0.4801916E+01 0.3312846E-01 0.2125677E+00 -0.2802344E+00 -0.6766672E-01
155 0.059781 3.190954 3.196469 0.2534340E+00 0.9132137E+00 0.3443693E+01 0.7658589E+01 0.1208401E-02 0.4436160E+00 -0.6589285E+00 -0.2153126E+00
156 1.974171 -2.972977 0.841405 0.1422530E+00 0.5669978E+00 0.1083344E+01 0.4711227E+01 0.2991054E-01 0.2058020E+00 -0.2698545E+00 -0.6405251E-01
157 3.197551 -0.060998 -3.199274 0.2540214E+00 0.9129829E+00 0.3452559E+01 0.7690141E+01 0.8363057E-03 0.4447041E+00 -0.6611625E+00 -0.2164584E+00
158 3.206462 0.064074 3.197617 0.2431699E+00 0.8546099E+00 0.3097633E+01 0.7638855E+01 0.3071659E-03 0.4144450E+00 -0.6152376E+00 -0.2007925E+00
159 2.974962 0.840009 -1.976138 0.1414701E+00 0.5635512E+00 0.1069077E+01 0.4696642E+01 0.2744623E-01 0.2042085E+00 -0.2675291E+00 -0.6332066E-01
160 0.363072 -0.376913 0.356594 0.2030910E+00 0.7319353E+00 0.2373054E+01 0.6606300E+01 0.4258930E-02 0.3234636E+00 -0.4639433E+00 -0.1404797E+00
161 -0.573972 -2.784457 1.812910 0.1404819E+00 0.5897970E+00 0.1108343E+01 0.4435522E+01 0.1087914E-01 0.2073019E+00 -0.2671546E+00 -0.5985265E-01
162 1.683129 -1.694401 0.479742 0.4208886E-01 0.1680277E+00 0.6676467E-01 0.2088547E+01 0.1031618E-01 0.4262685E-01 -0.4324678E-01 -0.6199296E-03
163 1.826022 0.575728 2.788071 0.1320679E+00 0.5561918E+00 0.9569343E+00 0.4243431E+01 0.9837121E-02 0.1910387E+00 -0.2430295E+00 -0.5199075E-01
164 2.792633 0.579287 1.822668 0.1339175E+00 0.5648190E+00 0.9876437E+00 0.4276609E+01 0.1248608E-01 0.1947828E+00 -0.2483608E+00 -0.5357801E-01
165 -2.790093 -0.577555 1.804750 0.1443213E+00 0.6066142E+00 0.1176450E+01 0.4510775E+01 0.1124677E-01 0.2151149E+00 -0.2785762E+00 -0.6346132E-01
166 -2.785332 0.577732 -1.806173 0.1452464E+00 0.6109882E+00 0.1193959E+01 0.4526430E+01 0.1162714E-01 0.2170645E+00 -0.2813820E+00 -0.6431745E-01
167 -1.820663 -2.791826 0.580417 0.1354321E+00 0.5709633E+00 0.1010939E+01 0.4310632E+01 0.1339096E-01 0.1977111E+00 -0.2526813E+00 -0.5497026E-01
168 -2.977650 0.843048 1.971252 0.1455971E+00 0.5792594E+00 0.1138227E+01 0.4793597E+01 0.3369215E-01 0.2122406E+00 -0.2796663E+00 -0.6742571E-01
169 -0.363159 -0.361943 -0.371689 0.2030561E+00 0.7313209E+00 0.2370269E+01 0.6609955E+01 0.4135813E-02 0.3233034E+00 -0.4637766E+00 -0.1404732E+00
170 -0.360080 0.354547 0.368656 0.2034105E+00 0.7337038E+00 0.2382912E+01 0.6607664E+01 0.3648105E-02 0.3242868E+00 -0.4651476E+00 -0.1408609E+00
171 0.366564 0.361086 -0.360109 0.2013142E+00 0.7144653E+00 0.2296326E+01 0.6669441E+01 0.8121961E-03 0.3176227E+00 -0.4566291E+00 -0.1390064E+00
172 -1.809473 0.574715 -2.774102 0.1395692E+00 0.5897219E+00 0.1099980E+01 0.4388155E+01 0.8385778E-02 0.2061116E+00 -0.2647928E+00 -0.5868114E-01
173 -1.980087 0.841368 2.968739 0.1426618E+00 0.5693776E+00 0.1091419E+01 0.4714030E+01 0.2923870E-01 0.2067322E+00 -0.2711201E+00 -0.6438784E-01
174 0.842161 1.978030 -2.972904 0.1419567E+00 0.5664363E+00 0.1078587E+01 0.4699541E+01 0.2792460E-01 0.2053223E+00 -0.2690356E+00 -0.6371326E-01
175 -1.983779 2.976429 0.833640 0.1338213E+00 0.5308513E+00 0.9308399E+00 0.4544810E+01 0.4184137E-01 0.1890010E+00 -0.2452891E+00 -0.5628816E-01
176 0.579319 1.805613 2.786268 0.1448396E+00 0.6088897E+00 0.1185668E+01 0.4520852E+01 0.1107673E-01 0.2161774E+00 -0.2801325E+00 -0.6395503E-01
177 1.810493 2.777285 0.574126 0.1421552E+00 0.6005794E+00 0.1144862E+01 0.4442706E+01 0.8685439E-02 0.2112715E+00 -0.2723981E+00 -0.6112661E-01
179 0.055112 -3.194742 -3.197232 0.2536110E+00 0.9139002E+00 0.3448386E+01 0.7661749E+01 0.9192387E-03 0.4440698E+00 -0.6596645E+00 -0.2155947E+00
180 -0.052818 -3.192433 3.201021 0.2534292E+00 0.9135375E+00 0.3444386E+01 0.7655636E+01 0.1164330E-02 0.4436609E+00 -0.6589373E+00 -0.2152765E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 98 1 13 2.456867 2.457923 29
2 123 1 24 1.929549 1.929967 26
3 161 1 26 1.938123 1.938581 25
4 99 1 33 1.931182 1.931831 26
5 125 1 39 1.938358 1.938984 23
6 180 1 41 1.723388 1.723390 20
7 122 2 14 2.458124 2.459183 29
8 93 2 21 1.935721 1.936095 23
9 124 2 28 1.931130 1.931558 25
10 121 2 36 1.936656 1.937325 25
11 154 2 37 1.933850 1.934463 23
12 179 2 42 1.723129 1.723130 21
13 135 3 15 2.474445 2.475444 29
14 81 3 23 1.924182 1.924601 26
15 86 3 25 1.926233 1.926687 26
16 174 3 34 1.943631 1.944260 23
17 104 3 40 1.941924 1.942603 27
18 91 3 43 1.722830 1.722832 20
19 84 4 16 2.458987 2.460046 29
20 176 4 22 1.925959 1.926372 23
21 149 4 27 1.929045 1.929459 26
22 85 4 35 1.939162 1.939833 27
23 90 4 38 1.941719 1.942336 23
24 155 4 44 1.723391 1.723395 22
25 162 5 13 2.440719 2.441805 27
26 111 5 18 1.928131 1.928558 26
27 145 5 28 1.929458 1.929833 23
28 112 5 29 1.939528 1.940188 27
29 156 5 39 1.943085 1.943717 23
30 137 5 45 1.723416 1.723419 21
31 109 6 15 2.455588 2.456637 29
32 147 6 20 1.931787 1.932199 23
33 177 6 27 1.932567 1.932935 23
34 146 6 31 1.934583 1.935207 23
35 148 6 40 1.938500 1.939165 26
36 151 6 46 1.722998 1.723002 22
37 60 7 16 2.505002 2.505942 29
38 143 7 19 1.938646 1.939184 23
39 139 7 25 1.936975 1.937520 23
40 116 7 32 1.950472 1.951295 23
41 175 7 38 1.943584 1.944407 23
42 59 7 47 1.712154 1.712162 22
43 63 8 14 2.502272 2.503216 29
44 117 8 17 1.935471 1.936004 23
45 167 8 26 1.927942 1.928483 23
46 144 8 30 1.957719 1.958561 23
47 153 8 37 1.951429 1.952262 23
48 152 8 48 1.712307 1.712314 20
49 119 9 14 2.443913 2.444994 27
50 166 9 19 1.924674 1.925092 23
51 172 9 23 1.939887 1.940255 23
52 140 9 30 1.929555 1.930166 23
53 67 9 36 1.944515 1.945178 26
54 141 9 49 1.723693 1.723694 21
55 78 10 16 2.454473 2.455538 29
56 165 10 17 1.927285 1.927702 23
57 118 10 24 1.933020 1.933430 25
58 168 10 32 1.934270 1.934886 23
59 173 10 35 1.941768 1.942390 23
60 142 10 50 1.723395 1.723397 20
61 134 11 13 2.507618 2.508550 29
62 164 11 20 1.932298 1.932836 23
63 163 11 22 1.938073 1.938612 25
64 114 11 29 1.946475 1.947301 23
65 132 11 33 1.954163 1.954994 23
66 158 11 51 1.712137 1.712145 20
67 150 12 15 2.469191 2.470207 29
68 138 12 18 1.931970 1.932343 23
69 133 12 21 1.924266 1.924642 23
70 159 12 31 1.945223 1.945862 23
71 105 12 34 1.935914 1.936584 25
72 157 12 52 1.722577 1.722579 20
73 160 13 53 1.555394 1.555401 20
74 169 14 53 1.555514 1.555529 21
75 171 15 53 1.559370 1.559374 20
76 170 16 53 1.554754 1.554767 22

Timing

Factor
Cpu 50723.59
System 407.85
Elapsed 52150.68


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