GENERAL INFO

Title: /PMoW P01Mo03W09O40-0H-iso-241933
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115197
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 0.02
Elapsed 0.66

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 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -405.2220 eV
Kinetic Energy 407.8464 eV
Coulomb (Steric+OrbInt) Energy -72.1676 eV
XC Energy -380.1971 eV
Solvation -10.3074 eV
Total Bonding Energy -460.0478 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073214
Orthogonalized Fragments: 0.00057078354304
SCF: 0.00033574215950

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
0.23199316 0.97619553 0.91604752 1.35864697

Quadrupole moment

XX YY ZZ XY XZ YZ
0.35511061 0.25681668 7.65409252 -4.06399268 3.46433023 3.70888207

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.841740 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.453 41.674 225.688 316.815
Internal Energy (kcal.mol-1): 0.889 0.889 125.480 127.257
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.975 225.937
G (kJ.mol-1 // kcal.mol-1) -44248.1 // -10575.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.103984 -2.533349 2.555447
W -0.110475 -2.531018 -2.561766
W 0.087998 2.531376 -2.562117
W 2.529762 -2.556460 0.087307
W 2.533441 2.563145 -0.100886
W -2.531347 2.562943 0.112520
W -2.534281 -2.554882 -0.098110
W -2.551570 0.097274 2.534207
W 2.554887 0.097999 -2.537139
Mo -0.076000 2.539164 2.580942
Mo -2.577872 -0.086259 -2.543407
Mo 2.582079 -0.100750 2.544858
O 0.895044 -0.908393 0.896974
O -0.894964 -0.915876 -0.903485
O 0.892161 0.891866 -0.897961
O -0.910888 0.882533 0.892401
O -3.020732 -1.171482 1.157324
O 3.022969 -1.168888 -1.156977
O -3.019657 1.178429 -1.173973
O 3.014308 1.186321 1.177010
O 1.178405 -1.168639 -3.013491
O 1.177659 1.175375 3.038602
O -1.167457 1.165413 -3.038744
O -1.174058 -1.161976 3.017555
O -1.168836 3.011074 -1.181158
O -1.162068 -3.017236 1.171833
O 1.170336 3.026430 1.174076
O 1.163177 -3.020794 -1.169128
O 3.387310 -1.506598 1.498118
O -3.384563 -1.512640 -1.502505
O 3.384174 1.495995 -1.481372
O -3.391204 1.497694 1.483554
O 1.495574 -1.487246 3.392479
O 1.508035 1.491219 -3.382291
O -1.515642 1.499996 3.380140
O -1.498661 -1.497240 -3.392674
O -1.493380 -3.390961 -1.503756
O -1.492415 3.384460 1.495349
O 1.500539 -3.382120 1.510822
O 1.488234 3.380199 -1.502556
O -0.190555 -3.729980 3.759823
O 0.187624 -3.730920 -3.762310
O -0.196257 3.731843 -3.764782
O 0.202384 3.736702 3.773165
O 3.731336 -3.757855 -0.199296
O 3.732418 3.766859 0.185814
O -3.730330 3.764942 -0.183358
O -3.732899 -3.758181 0.193334
O -3.771984 0.200639 -3.736985
O -3.757187 -0.194949 3.730260
O 3.775546 0.190786 3.737778
O 3.761784 -0.194220 -3.730968
P -0.005987 -0.012365 -0.000400

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 14
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.103984 -2.533349 2.555447 0.4361414E+07
2 -0.110475 -2.531018 -2.561766 0.4361414E+07
3 0.087998 2.531376 -2.562117 0.4361414E+07
4 2.529762 -2.556460 0.087307 0.4361414E+07
5 2.533441 2.563145 -0.100886 0.4361414E+07
6 -2.531347 2.562943 0.112520 0.4361414E+07
7 -2.534281 -2.554882 -0.098110 0.4361414E+07
8 -2.551570 0.097274 2.534207 0.4361414E+07
9 2.554887 0.097999 -2.537139 0.4361414E+07
10 -0.076000 2.539164 2.580942 0.1240648E+06
11 -2.577872 -0.086259 -2.543407 0.1240648E+06
12 2.582079 -0.100750 2.544858 0.1240648E+06
13 0.895044 -0.908393 0.896974 0.3187786E+03
14 -0.894964 -0.915876 -0.903485 0.3187781E+03
15 0.892161 0.891866 -0.897961 0.3187743E+03
16 -0.910888 0.882533 0.892401 0.3187792E+03
17 -3.020732 -1.171482 1.157324 0.3188755E+03
18 3.022969 -1.168888 -1.156977 0.3188749E+03
19 -3.019657 1.178429 -1.173973 0.3189554E+03
20 3.014308 1.186321 1.177010 0.3189536E+03
21 1.178405 -1.168639 -3.013491 0.3188725E+03
22 1.177659 1.175375 3.038602 0.3190265E+03
23 -1.167457 1.165413 -3.038744 0.3189459E+03
24 -1.174058 -1.161976 3.017555 0.3188748E+03
25 -1.168836 3.011074 -1.181158 0.3188771E+03
26 -1.162068 -3.017236 1.171833 0.3188743E+03
27 1.170336 3.026430 1.174076 0.3189501E+03
28 1.163177 -3.020794 -1.169128 0.3188765E+03
29 3.387310 -1.506598 1.498118 0.3190471E+03
30 -3.384563 -1.512640 -1.502505 0.3190424E+03
31 3.384174 1.495995 -1.481372 0.3189703E+03
32 -3.391204 1.497694 1.483554 0.3189761E+03
33 1.495574 -1.487246 3.392479 0.3190404E+03
34 1.508035 1.491219 -3.382291 0.3189698E+03
35 -1.515642 1.499996 3.380140 0.3190398E+03
36 -1.498661 -1.497240 -3.392674 0.3190392E+03
37 -1.493380 -3.390961 -1.503756 0.3189773E+03
38 -1.492415 3.384460 1.495349 0.3190373E+03
39 1.500539 -3.382120 1.510822 0.3189770E+03
40 1.488234 3.380199 -1.502556 0.3189703E+03
41 -0.190555 -3.729980 3.759823 0.3194069E+03
42 0.187624 -3.730920 -3.762310 0.3194059E+03
43 -0.196257 3.731843 -3.764782 0.3194060E+03
44 0.202384 3.736702 3.773165 0.3195531E+03
45 3.731336 -3.757855 -0.199296 0.3194066E+03
46 3.732418 3.766859 0.185814 0.3194062E+03
47 -3.730330 3.764942 -0.183358 0.3194062E+03
48 -3.732899 -3.758181 0.193334 0.3194064E+03
49 -3.771984 0.200639 -3.736985 0.3195535E+03
50 -3.757187 -0.194949 3.730260 0.3194064E+03
51 3.775546 0.190786 3.737778 0.3195549E+03
52 3.761784 -0.194220 -3.730968 0.3194070E+03
53 -0.005987 -0.012365 -0.000400 0.2439500E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.109313 -1.059385 -1.319643 0.2444945E-01 0.9733168E-01 0.1277961E-01 0.1458168E+01 -0.3977779E+01 0.2213553E-01 -0.1993813E-01 0.2197392E-02
58 -1.759971 1.747806 -1.773248 0.1226551E-01 0.6194947E-01 0.2555797E-02 0.7256349E+00 -0.1247646E+01 0.1219794E-01 -0.8908514E-02 0.3289427E-02
60 -2.121089 1.188947 1.162044 0.2564536E-01 0.1034769E+00 0.1523037E-01 0.1485198E+01 -0.6236062E+01 0.2364964E-01 -0.2143005E-01 0.2219590E-02
61 -1.995297 2.003529 1.998417 0.1246996E-01 0.5899062E-01 0.2087159E-02 0.7833187E+00 -0.1169354E+01 0.1175712E-01 -0.8766589E-02 0.2990533E-02
63 -0.083509 2.907833 0.084582 0.4844978E-02 0.1992125E-01 0.4744925E-03 0.4798618E+00 -0.4548711E+01 0.3718519E-02 -0.2456725E-02 0.1261794E-02
66 -1.346727 -1.028725 -2.111760 0.2438885E-01 0.9653572E-01 0.1211853E-01 0.1464122E+01 -0.3252267E+01 0.2197845E-01 -0.1982298E-01 0.2155474E-02
67 -1.687309 -0.557830 0.528031 0.8861899E-02 0.3692652E-01 0.1080682E-02 0.7081949E+00 -0.1438092E+01 0.7244052E-02 -0.5256474E-02 0.1987578E-02
69 -0.542733 -0.550792 1.681389 0.8798226E-02 0.3664689E-01 0.1063187E-02 0.7050738E+00 -0.1436897E+01 0.7184430E-02 -0.5207138E-02 0.1977292E-02
70 -0.102143 -0.104240 -2.915462 0.4941181E-02 0.2032868E-01 0.4871115E-03 0.4859095E+00 -0.3918994E+01 0.3799692E-02 -0.2517214E-02 0.1282477E-02
73 -0.548739 1.677252 -0.542071 0.8617185E-02 0.3592019E-01 0.1019664E-02 0.6948380E+00 -0.1434909E+01 0.7026645E-02 -0.5073242E-02 0.1953403E-02
74 -1.693101 0.521779 -0.560887 0.8506009E-02 0.3529777E-01 0.9986386E-03 0.6919514E+00 -0.1450492E+01 0.6900643E-02 -0.4976843E-02 0.1923800E-02
75 -2.906967 -0.095602 -0.109329 0.4931321E-02 0.2030327E-01 0.4904628E-03 0.4849004E+00 -0.4379884E+01 0.3794090E-02 -0.2512362E-02 0.1281729E-02
77 -0.554320 0.523403 -1.698181 0.8401982E-02 0.3478322E-01 0.9640411E-03 0.6879332E+00 -0.1443654E+01 0.6794225E-02 -0.4892646E-02 0.1901579E-02
78 -0.540626 -1.692076 0.538947 0.8912903E-02 0.3717981E-01 0.1098062E-02 0.7101302E+00 -0.1440490E+01 0.7296739E-02 -0.5298526E-02 0.1998213E-02
80 0.526796 1.687418 0.554252 0.8300570E-02 0.3435729E-01 0.9430316E-03 0.6825075E+00 -0.1446592E+01 0.6703261E-02 -0.4817200E-02 0.1886061E-02
81 0.543218 0.539434 1.700135 0.8106809E-02 0.3334638E-01 0.8974139E-03 0.6760535E+00 -0.1458115E+01 0.6497061E-02 -0.4657527E-02 0.1839534E-02
82 0.542696 -0.545801 -1.683994 0.8755012E-02 0.3654161E-01 0.1055140E-02 0.7013261E+00 -0.1434805E+01 0.7158085E-02 -0.5180767E-02 0.1977318E-02
85 0.538838 -1.694222 -0.539639 0.8890988E-02 0.3715112E-01 0.1092124E-02 0.7077686E+00 -0.1436301E+01 0.7287453E-02 -0.5287126E-02 0.2000327E-02
86 2.108834 1.195560 -1.159146 0.2526772E-01 0.1016978E+00 0.1475916E-01 0.1474275E+01 -0.6544408E+01 0.2319673E-01 -0.2096902E-01 0.2227710E-02
88 1.994457 1.991589 -1.991293 0.1265445E-01 0.5993255E-01 0.2132925E-02 0.7901130E+00 -0.1155751E+01 0.1196182E-01 -0.8940503E-02 0.3021317E-02
90 -1.017694 2.096295 1.349559 0.2375080E-01 0.9347050E-01 0.1128861E-01 0.1446779E+01 -0.3177988E+01 0.2121305E-01 -0.1905847E-01 0.2154575E-02
91 1.171087 1.186173 -2.112422 0.2533157E-01 0.1019539E+00 0.1483508E-01 0.1476770E+01 -0.6532090E+01 0.2326576E-01 -0.2104303E-01 0.2222724E-02
93 -1.035017 1.329196 2.103260 0.2407106E-01 0.9524837E-01 0.1194313E-01 0.1451825E+01 -0.3472028E+01 0.2163656E-01 -0.1946103E-01 0.2175531E-02
96 1.754239 1.763356 1.776000 0.1214352E-01 0.6138006E-01 0.2509291E-02 0.7202669E+00 -0.1247678E+01 0.1207209E-01 -0.8799174E-02 0.3272921E-02
98 1.331121 -1.038378 2.108352 0.2429798E-01 0.9643028E-01 0.1233221E-01 0.1456632E+01 -0.3594866E+01 0.2192436E-01 -0.1974115E-01 0.2183212E-02
100 1.686587 0.533935 0.551278 0.8363458E-02 0.3476447E-01 0.9654963E-03 0.6830524E+00 -0.1446695E+01 0.6783493E-02 -0.4875869E-02 0.1907624E-02
103 1.682795 -0.543437 -0.540897 0.8712416E-02 0.3624925E-01 0.1038484E-02 0.7012590E+00 -0.1434918E+01 0.7100713E-02 -0.5139114E-02 0.1961599E-02
104 1.188198 -2.118232 1.177777 0.2577509E-01 0.1041013E+00 0.1547099E-01 0.1488759E+01 -0.6492338E+01 0.2380778E-01 -0.2159024E-01 0.2217537E-02
107 -2.000530 -1.993185 -2.006307 0.1246572E-01 0.5902267E-01 0.2068132E-02 0.7824500E+00 -0.1159659E+01 0.1176137E-01 -0.8767080E-02 0.2994294E-02
112 1.758648 -1.756959 -1.750580 0.1239634E-01 0.6258739E-01 0.2607780E-02 0.7310532E+00 -0.1245610E+01 0.1233768E-01 -0.9028509E-02 0.3309170E-02
116 -0.075542 -2.906149 -0.075431 0.5080479E-02 0.2076850E-01 0.5310492E-03 0.4981756E+00 -0.7800670E+01 0.3892515E-02 -0.2592905E-02 0.1299610E-02
118 -1.187733 -2.125121 -1.179258 0.2598332E-01 0.1050554E+00 0.1574153E-01 0.1495153E+01 -0.6392777E+01 0.2405398E-01 -0.2184411E-01 0.2209870E-02
119 -1.756230 -1.753595 1.753369 0.1238069E-01 0.6248220E-01 0.2598345E-02 0.7307433E+00 -0.1242723E+01 0.1231614E-01 -0.9011721E-02 0.3304415E-02
124 0.065873 -0.052467 2.918327 0.4851404E-02 0.1980393E-01 0.4879119E-03 0.4837723E+00 -0.9351479E+01 0.3699846E-02 -0.2448710E-02 0.1251136E-02
126 2.003846 -1.988176 2.007641 0.1245845E-01 0.5901142E-01 0.2073341E-02 0.7818389E+00 -0.1159960E+01 0.1175763E-01 -0.8762404E-02 0.2995226E-02
131 2.905716 -0.081365 0.101536 0.4875214E-02 0.2006961E-01 0.4816858E-03 0.4812793E+00 -0.4655625E+01 0.3747396E-02 -0.2477391E-02 0.1270005E-02
132 2.110261 -1.071131 1.299769 0.2435105E-01 0.9728952E-01 0.1297642E-01 0.1449027E+01 -0.4484317E+01 0.2208889E-01 -0.1985539E-01 0.2233495E-02
147 1.160158 2.107602 -1.198120 0.2522583E-01 0.1016624E+00 0.1477459E-01 0.1470715E+01 -0.6734440E+01 0.2317358E-01 -0.2093157E-01 0.2242015E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.832598 1.831528 -1.831679 0.1237253E-01 0.5671477E-01 0.1269658E-02 0.8041695E+00 -0.6939831E+00 0.1135281E-01 -0.8526922E-02 0.2825886E-02
57 -2.364335 -0.016463 -0.031259 0.4387512E-02 0.1817138E-01 0.1622015E-03 0.4459187E+00 -0.2944252E+00 0.3366187E-02 -0.2189529E-02 0.1176659E-02
68 -1.111515 -1.114005 1.109904 0.5072431E-02 0.2087531E-01 0.1567144E-03 0.4943188E+00 -0.3371486E-01 0.3909179E-02 -0.2599531E-02 0.1309649E-02
72 0.014430 0.006996 2.360831 0.4276304E-02 0.1764784E-01 0.1515367E-03 0.4399155E+00 -0.3057790E+00 0.3264788E-02 -0.2117617E-02 0.1147172E-02
76 -0.015377 -0.011248 -2.359625 0.4367013E-02 0.1806646E-01 0.1580092E-03 0.4450214E+00 -0.2999777E+00 0.3346075E-02 -0.2175535E-02 0.1170540E-02
79 1.110664 -1.109047 -1.109627 0.5029620E-02 0.2071631E-01 0.1544425E-03 0.4911258E+00 -0.2587935E-01 0.3876648E-02 -0.2574219E-02 0.1302429E-02
84 1.097967 1.101117 1.125639 0.4752403E-02 0.1937690E-01 0.1369291E-03 0.4777319E+00 -0.3536149E-01 0.3615191E-02 -0.2386156E-02 0.1229035E-02
87 -1.114605 1.090390 -1.122292 0.4885834E-02 0.2001404E-01 0.1451687E-03 0.4843689E+00 -0.5937062E-01 0.3739597E-02 -0.2475685E-02 0.1263912E-02
89 -0.012622 2.354551 0.018057 0.4288530E-02 0.1773238E-01 0.1526448E-03 0.4399063E+00 -0.2903676E+00 0.3280421E-02 -0.2127747E-02 0.1152674E-02
99 2.357283 0.000676 0.018488 0.4323529E-02 0.1790533E-01 0.1562905E-03 0.4415989E+00 -0.2884288E+00 0.3313680E-02 -0.2151026E-02 0.1162654E-02
115 -1.847965 -1.833056 -1.851668 0.1220915E-01 0.5604859E-01 0.1251343E-02 0.7958987E+00 -0.6888871E+00 0.1120014E-01 -0.8388132E-02 0.2812007E-02
117 -0.000296 -2.365614 -0.000468 0.4519268E-02 0.1874253E-01 0.1725376E-03 0.4541839E+00 -0.2849935E+00 0.3478445E-02 -0.2271257E-02 0.1207188E-02
158 1.844746 -1.824115 1.845839 0.1217322E-01 0.5579681E-01 0.1226774E-02 0.7955718E+00 -0.6811800E+00 0.1114907E-01 -0.8348931E-02 0.2800135E-02
160 -1.821829 1.837760 1.835120 0.1215397E-01 0.5556024E-01 0.1211450E-02 0.7968552E+00 -0.6527336E+00 0.1110477E-01 -0.8319475E-02 0.2785292E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.695284 0.479832 1.677412 0.4120795E-01 0.1638589E+00 0.6316132E-01 0.2067496E+01 0.1021010E-01 0.4142556E-01 -0.4188639E-01 -0.4608278E-03
59 -2.774408 1.821723 -0.570401 0.1356194E+00 0.5693523E+00 0.1026980E+01 0.4332795E+01 0.1168864E-01 0.1976790E+00 -0.2530199E+00 -0.5534093E-01
62 -2.970701 1.983660 0.840700 0.1441961E+00 0.5750049E+00 0.1116827E+01 0.4751865E+01 0.3012986E-01 0.2096819E+00 -0.2756126E+00 -0.6593067E-01
64 -1.968585 -2.980864 -0.845485 0.1438241E+00 0.5736147E+00 0.1109901E+01 0.4742916E+01 0.3200442E-01 0.2089611E+00 -0.2745184E+00 -0.6555737E-01
65 -2.968094 -1.988510 -0.843987 0.1419876E+00 0.5635908E+00 0.1075577E+01 0.4724978E+01 0.2941892E-01 0.2048882E+00 -0.2688788E+00 -0.6399053E-01
71 -1.704709 -0.494187 -1.692090 0.3557882E-01 0.1473410E+00 0.4808303E-01 0.1800012E+01 0.7718160E-02 0.3560748E-01 -0.3437972E-01 0.1227766E-02
83 -0.365245 -0.378765 -0.365885 0.2026867E+00 0.7285093E+00 0.2356077E+01 0.6615359E+01 0.3178169E-02 0.3222245E+00 -0.4623217E+00 -0.1400972E+00
92 0.481648 1.676509 -1.694869 0.3941782E-01 0.1556633E+00 0.5621527E-01 0.2021070E+01 0.1104603E-01 0.3905247E-01 -0.3918913E-01 -0.1366599E-03
94 0.587553 1.813431 2.803402 0.1425935E+00 0.5977616E+00 0.1124159E+01 0.4486606E+01 0.2110864E-01 0.2113736E+00 -0.2733069E+00 -0.6193323E-01
95 0.842873 1.966407 -2.979348 0.1425744E+00 0.5685760E+00 0.1088493E+01 0.4715857E+01 0.2922385E-01 0.2064845E+00 -0.2708249E+00 -0.6434047E-01
97 1.688063 0.485966 -1.682437 0.3983664E-01 0.1576036E+00 0.5775910E-01 0.2031663E+01 0.1105831E-01 0.3960882E-01 -0.3981674E-01 -0.2079247E-03
101 1.835951 0.570758 2.786801 0.1251475E+00 0.5220768E+00 0.8445593E+00 0.4132846E+01 0.7304965E-02 0.1769154E+00 -0.2233116E+00 -0.4639622E-01
102 1.985788 0.838723 -2.968260 0.1444077E+00 0.5764493E+00 0.1120742E+01 0.4751557E+01 0.3015414E-01 0.2102012E+00 -0.2762901E+00 -0.6608887E-01
105 3.180729 -3.207334 -0.067497 0.2536000E+00 0.9138357E+00 0.3447869E+01 0.7661735E+01 0.9895092E-03 0.4440379E+00 -0.6596169E+00 -0.2155790E+00
106 -2.982112 -0.839436 -1.981418 0.1346043E+00 0.5334210E+00 0.9417600E+00 0.4567106E+01 0.4458050E-01 0.1904114E+00 -0.2474676E+00 -0.5705616E-01
108 -1.988415 0.842780 2.965981 0.1442364E+00 0.5736521E+00 0.1115166E+01 0.4765293E+01 0.3168131E-01 0.2095095E+00 -0.2756060E+00 -0.6609650E-01
109 -3.217084 0.066722 -3.182473 0.2428735E+00 0.8558328E+00 0.3095313E+01 0.7612449E+01 0.7145417E-03 0.4140965E+00 -0.6142348E+00 -0.2001383E+00
110 -3.204692 -0.060578 3.182112 0.2535454E+00 0.9146960E+00 0.3449217E+01 0.7651781E+01 0.9336190E-03 0.4440765E+00 -0.6594791E+00 -0.2154025E+00
111 -1.828702 0.573032 -2.786713 0.1283820E+00 0.5392261E+00 0.8979941E+00 0.4175252E+01 0.6432544E-02 0.1836795E+00 -0.2325526E+00 -0.4887303E-01
113 -2.792342 0.582449 -1.815405 0.1395731E+00 0.5893522E+00 0.1080422E+01 0.4391110E+01 0.1788408E-01 0.2060549E+00 -0.2647719E+00 -0.5871691E-01
114 -0.844603 -2.970272 -1.986414 0.1426804E+00 0.5680635E+00 0.1089748E+01 0.4725960E+01 0.2898347E-01 0.2065375E+00 -0.2710590E+00 -0.6452159E-01
120 -0.581538 1.798788 -2.798829 0.1487916E+00 0.6246861E+00 0.1254078E+01 0.4608737E+01 0.1272630E-01 0.2240733E+00 -0.2919750E+00 -0.6790174E-01
121 -0.835862 1.978267 2.980981 0.1326872E+00 0.5257841E+00 0.9128420E+00 0.4523979E+01 0.4134206E-01 0.1867405E+00 -0.2420350E+00 -0.5529450E-01
122 -0.580269 2.771142 -1.822147 0.1438462E+00 0.6080251E+00 0.1176122E+01 0.4475643E+01 0.7753472E-02 0.2147252E+00 -0.2774440E+00 -0.6271888E-01
123 -0.821597 2.963272 1.995285 0.1240130E+00 0.4909700E+00 0.7863301E+00 0.4328495E+01 0.3001472E-01 0.1703767E+00 -0.2180110E+00 -0.4763422E-01
125 0.358561 -0.375636 0.362623 0.2030096E+00 0.7307589E+00 0.2367887E+01 0.6612514E+01 0.2832948E-02 0.3231329E+00 -0.4635761E+00 -0.1404432E+00
127 1.965230 2.979465 -0.846608 0.1469005E+00 0.5862698E+00 0.1162395E+01 0.4807149E+01 0.3312214E-01 0.2151402E+00 -0.2837130E+00 -0.6857278E-01
128 1.802819 2.792828 0.578481 0.1458168E+00 0.6131701E+00 0.1203101E+01 0.4539885E+01 0.1265699E-01 0.2181834E+00 -0.2830743E+00 -0.6489090E-01
129 2.776323 -1.813116 -0.574826 0.1439227E+00 0.6074194E+00 0.1174895E+01 0.4484079E+01 0.8158264E-02 0.2147248E+00 -0.2775947E+00 -0.6286991E-01
130 2.966824 -1.986499 0.836014 0.1377370E+00 0.5472615E+00 0.1007632E+01 0.4625611E+01 0.2476998E-01 0.1966860E+00 -0.2565567E+00 -0.5987067E-01
133 2.986287 -0.843415 1.979281 0.1387709E+00 0.5507138E+00 0.1007786E+01 0.4654266E+01 0.4853251E-01 0.1985843E+00 -0.2594902E+00 -0.6090587E-01
134 1.797030 -2.787398 -0.582483 0.1492828E+00 0.6303439E+00 0.1270495E+01 0.4592529E+01 0.1071434E-01 0.2256770E+00 -0.2937680E+00 -0.6809103E-01
135 -2.784968 -0.577790 1.796654 0.1430652E+00 0.6042594E+00 0.1159883E+01 0.4462859E+01 0.8098773E-02 0.2130734E+00 -0.2750820E+00 -0.6200857E-01
136 -2.979350 0.841589 1.963397 0.1426777E+00 0.5692101E+00 0.1091240E+01 0.4716291E+01 0.3004756E-01 0.2067250E+00 -0.2711476E+00 -0.6442252E-01
137 -1.679004 -1.699693 -0.491252 0.4094710E-01 0.1623704E+00 0.6188684E-01 0.2064484E+01 0.1108389E-01 0.4102886E-01 -0.4146512E-01 -0.4362598E-03
138 -1.799108 -2.784727 0.577865 0.1446105E+00 0.6106750E+00 0.1186427E+01 0.4495756E+01 0.9216871E-02 0.2161728E+00 -0.2796767E+00 -0.6350399E-01
139 -1.686048 1.686414 0.492578 0.4015890E-01 0.1593215E+00 0.5915545E-01 0.2036925E+01 0.1140456E-01 0.4007551E-01 -0.4032063E-01 -0.2451221E-03
140 -0.849727 -1.968770 -2.986051 0.1510740E+00 0.6000581E+00 0.1231114E+01 0.4921183E+01 0.4017783E-01 0.2230512E+00 -0.2960878E+00 -0.7303664E-01
141 -0.576035 -1.799001 2.785026 0.1428077E+00 0.6034708E+00 0.1156589E+01 0.4455293E+01 0.8841198E-02 0.2126051E+00 -0.2743425E+00 -0.6173741E-01
142 -0.492459 -1.687949 -1.695991 0.4176682E-01 0.1666805E+00 0.6544428E-01 0.2078647E+01 0.1082249E-01 0.4221633E-01 -0.4276253E-01 -0.5462039E-03
143 1.970566 -2.976739 0.844163 0.1429639E+00 0.5704241E+00 0.1096096E+01 0.4721998E+01 0.3061274E-01 0.2073016E+00 -0.2719971E+00 -0.6469555E-01
144 0.845745 -2.966654 1.987327 0.1434950E+00 0.5721872E+00 0.1104979E+01 0.4736631E+01 0.2962375E-01 0.2082912E+00 -0.2735356E+00 -0.6524438E-01
145 1.817587 -0.575783 -2.774520 0.1430374E+00 0.6038071E+00 0.1159399E+01 0.4464754E+01 0.8591843E-02 0.2129616E+00 -0.2749715E+00 -0.6200984E-01
146 1.995047 -0.830969 2.971054 0.1302609E+00 0.5153997E+00 0.8752324E+00 0.4475339E+01 0.3783561E-01 0.1820078E+00 -0.2351657E+00 -0.5315787E-01
148 1.706483 -0.497475 1.689628 0.3544279E-01 0.1470620E+00 0.4778096E-01 0.1791950E+01 0.8362579E-02 0.3549065E-01 -0.3421581E-01 0.1274846E-02
149 1.678062 1.692092 -0.491047 0.3906422E-01 0.1542833E+00 0.5497382E-01 0.2008750E+01 0.1213323E-01 0.3862709E-01 -0.3868334E-01 -0.5625181E-04
150 -1.802070 2.784984 -0.576079 0.1423694E+00 0.6025635E+00 0.1150779E+01 0.4439199E+01 0.1026234E-01 0.2118814E+00 -0.2731219E+00 -0.6124052E-01
151 -1.966122 2.982629 0.849145 0.1529244E+00 0.6083276E+00 0.1265778E+01 0.4953782E+01 0.4038790E-01 0.2269514E+00 -0.3018209E+00 -0.7486948E-01
152 0.489561 -1.685575 1.689936 0.4100549E-01 0.1628501E+00 0.6225053E-01 0.2063297E+01 0.1063087E-01 0.4114203E-01 -0.4157153E-01 -0.4294995E-03
153 0.575701 -1.801658 -2.785620 0.1433380E+00 0.6061870E+00 0.1166610E+01 0.4462814E+01 0.9781658E-02 0.2137520E+00 -0.2759572E+00 -0.6220523E-01
154 -0.055114 -3.181615 3.207882 0.2535987E+00 0.9145563E+00 0.3449868E+01 0.7655630E+01 0.1010808E-02 0.4441554E+00 -0.6596718E+00 -0.2155164E+00
155 0.050526 -3.181017 -3.212057 0.2534340E+00 0.9152712E+00 0.3448808E+01 0.7641377E+01 0.1011339E-02 0.4439590E+00 -0.6591003E+00 -0.2151412E+00
156 0.844282 -1.964837 2.982384 0.1466059E+00 0.5825347E+00 0.1153955E+01 0.4821814E+01 0.3484567E-01 0.2141255E+00 -0.2826174E+00 -0.6849184E-01
157 1.676729 -1.696975 0.482855 0.4054262E-01 0.1603377E+00 0.6028761E-01 0.2056351E+01 0.1129096E-01 0.4046090E-01 -0.4083736E-01 -0.3764631E-03
159 -3.180918 3.214067 -0.047379 0.2534593E+00 0.9130601E+00 0.3443850E+01 0.7661153E+01 0.1389103E-02 0.4436389E+00 -0.6590127E+00 -0.2153739E+00
161 -0.487472 1.679900 1.705421 0.3426361E-01 0.1412290E+00 0.4374603E-01 0.1763646E+01 0.9167673E-02 0.3391640E-01 -0.3252557E-01 0.1390837E-02
162 0.565923 -2.775330 -1.816706 0.1362065E+00 0.5743461E+00 0.1041052E+01 0.4326158E+01 0.9661317E-02 0.1992540E+00 -0.2549215E+00 -0.5566748E-01
163 3.183077 3.215331 0.054107 0.2537387E+00 0.9114982E+00 0.3444377E+01 0.7688384E+01 0.1176772E-02 0.4439142E+00 -0.6599539E+00 -0.2160397E+00
164 3.208797 -0.059906 -3.183974 0.2540236E+00 0.9133620E+00 0.3453750E+01 0.7687061E+01 0.8151117E-03 0.4447716E+00 -0.6612026E+00 -0.2164311E+00
165 -2.776973 -1.813968 0.569953 0.1430203E+00 0.6034450E+00 0.1158177E+01 0.4466547E+01 0.9045815E-02 0.2128790E+00 -0.2748967E+00 -0.6201772E-01
166 0.580522 2.778724 1.833302 0.1308861E+00 0.5512120E+00 0.9394512E+00 0.4218101E+01 0.7100059E-02 0.1887465E+00 -0.2396900E+00 -0.5094350E-01
167 -0.065623 3.181805 -3.213754 0.2538091E+00 0.9121143E+00 0.3446869E+01 0.7686747E+01 0.1137910E-02 0.4441521E+00 -0.6602755E+00 -0.2161235E+00
168 0.072495 3.180374 3.219230 0.2428783E+00 0.8537151E+00 0.3090145E+01 0.7631583E+01 0.7742527E-03 0.4137524E+00 -0.6140760E+00 -0.2003236E+00
169 2.967425 1.983321 -0.834540 0.1427851E+00 0.5701749E+00 0.1093295E+01 0.4714219E+01 0.2842705E-01 0.2070262E+00 -0.2715087E+00 -0.6448248E-01
170 3.220904 0.054857 3.183559 0.2429427E+00 0.8559925E+00 0.3097087E+01 0.7614647E+01 0.5576101E-03 0.4142521E+00 -0.6145061E+00 -0.2002540E+00
171 2.977236 0.841183 -1.963481 0.1438972E+00 0.5738423E+00 0.1110679E+01 0.4745056E+01 0.2988208E-01 0.2090951E+00 -0.2747297E+00 -0.6563455E-01
172 -3.183609 -3.206769 0.059285 0.2535349E+00 0.9142452E+00 0.3447687E+01 0.7655027E+01 0.9736305E-03 0.4439814E+00 -0.6594014E+00 -0.2154201E+00
173 -0.373285 0.349475 0.360767 0.2034727E+00 0.7343697E+00 0.2385738E+01 0.6605037E+01 0.3628483E-02 0.3245007E+00 -0.4654091E+00 -0.1409083E+00
174 0.831759 2.963840 -1.986728 0.1395499E+00 0.5572828E+00 0.1039948E+01 0.4642519E+01 0.2509342E-01 0.2006803E+00 -0.2620399E+00 -0.6135959E-01
175 2.791513 0.579138 1.818234 0.1354758E+00 0.5729003E+00 0.1015139E+01 0.4298370E+01 0.1587949E-01 0.1980891E+00 -0.2529531E+00 -0.5486403E-01
176 -1.995173 -0.828946 -2.969857 0.1258709E+00 0.4973459E+00 0.8110260E+00 0.4380232E+01 0.3286289E-01 0.1736614E+00 -0.2229863E+00 -0.4932493E-01
177 -1.813733 -0.573011 2.775222 0.1438684E+00 0.6076756E+00 0.1175028E+01 0.4479369E+01 0.8583682E-02 0.2146961E+00 -0.2774732E+00 -0.6277718E-01
178 2.773131 1.825383 0.577836 0.1400818E+00 0.5887960E+00 0.1103769E+01 0.4421992E+01 0.1101823E-01 0.2066181E+00 -0.2660373E+00 -0.5941914E-01
179 -0.569342 -2.774522 1.814633 0.1407332E+00 0.5936290E+00 0.1117542E+01 0.4420035E+01 0.8858290E-02 0.2082657E+00 -0.2681242E+00 -0.5985845E-01
180 2.787525 -0.576229 -1.798093 0.1427339E+00 0.6023182E+00 0.1153140E+01 0.4459974E+01 0.8819238E-02 0.2123165E+00 -0.2740535E+00 -0.6173696E-01
181 0.357514 0.353419 -0.363760 0.2015857E+00 0.7158321E+00 0.2304289E+01 0.6671675E+01 0.1045881E-03 0.3182970E+00 -0.4576359E+00 -0.1393389E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 152 1 13 2.452915 2.453984 29
2 141 1 24 1.930698 1.931123 25
3 179 1 26 1.936858 1.937237 23
4 156 1 33 1.931704 1.932326 23
5 144 1 39 1.939593 1.940211 23
6 154 1 41 1.723137 1.723139 20
7 142 2 14 2.444178 2.445266 27
8 153 2 21 1.929079 1.929511 25
9 162 2 28 1.949747 1.950159 25
10 140 2 36 1.919939 1.920585 27
11 114 2 37 1.941987 1.942610 23
12 155 2 42 1.723350 1.723351 21
13 92 3 15 2.470645 2.471657 29
14 120 3 23 1.915514 1.915940 23
15 122 3 25 1.927898 1.928249 23
16 95 3 34 1.941936 1.942612 26
17 174 3 40 1.950342 1.950981 23
18 167 3 43 1.722883 1.722885 20
19 161 4 16 2.508512 2.509448 29
20 94 4 22 1.908149 1.908727 26
21 166 4 27 1.941663 1.942170 23
22 121 4 35 1.947089 1.947916 23
23 123 4 38 1.974656 1.975516 23
24 168 4 44 1.712598 1.712606 21
25 157 5 13 2.458452 2.459501 29
26 129 5 18 1.927914 1.928278 23
27 134 5 28 1.913580 1.913961 23
28 130 5 29 1.956524 1.957162 23
29 143 5 39 1.940981 1.941655 24
30 105 5 45 1.723158 1.723160 20
31 149 6 15 2.474328 2.475340 29
32 178 6 20 1.939045 1.939437 23
33 128 6 27 1.923075 1.923492 23
34 169 6 31 1.941210 1.941835 23
35 127 6 40 1.929951 1.930568 23
36 163 6 46 1.722983 1.722986 22
37 139 7 16 2.461275 2.462339 29
38 59 7 19 1.952022 1.952468 25
39 150 7 25 1.931543 1.931970 25
40 62 7 32 1.937484 1.938143 25
41 151 7 38 1.914807 1.915440 26
42 159 7 47 1.723341 1.723345 22
43 137 8 14 2.454044 2.455102 29
44 165 8 17 1.930426 1.930801 23
45 138 8 26 1.926005 1.926430 25
46 65 8 30 1.944627 1.945288 26
47 64 8 37 1.938644 1.939320 26
48 172 8 48 1.723239 1.723240 21
49 71 9 14 2.491945 2.492905 29
50 113 9 19 1.915714 1.916256 23
51 111 9 23 1.949695 1.950227 23
52 106 9 30 1.941338 1.942157 23
53 176 9 36 1.968964 1.969819 23
54 109 9 49 1.712555 1.712562 20
55 56 10 16 2.450306 2.451053 27
56 135 10 17 1.930197 1.930577 23
57 177 10 24 1.927920 1.928293 23
58 136 10 32 1.941657 1.942294 23
59 108 10 35 1.938138 1.938752 23
60 110 10 50 1.723209 1.723211 20
61 148 11 13 2.492769 2.493732 29
62 175 11 20 1.927274 1.927817 23
63 101 11 22 1.960784 1.961371 26
64 133 11 29 1.928852 1.929643 23
65 146 11 33 1.954820 1.955650 23
66 170 11 51 1.712429 1.712437 20
67 97 12 15 2.466128 2.467156 29
68 180 12 18 1.931048 1.931431 23
69 145 12 21 1.930281 1.930653 23
70 171 12 31 1.938235 1.938870 23
71 102 12 34 1.936813 1.937437 23
72 164 12 52 1.722562 1.722564 20
73 125 13 53 1.555635 1.555645 21
74 83 14 53 1.556333 1.556346 22
75 181 15 53 1.558820 1.558822 20
76 173 16 53 1.554600 1.554610 21

Timing

Factor
Cpu 50748.23
System 393.78
Elapsed 51992.44


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