GENERAL INFO

Title: /PMoW P01Mo03W08O39-1H-iso-31933458
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115212
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O39PW8
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: -6
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 0.36
System 0.00
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -372.1860 eV
Kinetic Energy 402.5675 eV
Coulomb (Steric+OrbInt) Energy -54.6832 eV
XC Energy -387.5679 eV
Solvation -42.8050 eV
Total Bonding Energy -454.6746 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070271
Orthogonalized Fragments: 0.00043650978828
SCF: 0.00030070887577

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-1.49876917 -1.52850952 0.41396424 2.18037078

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.26632348 5.50143615 2.36708563 12.20075128 1.46087877 7.06557220

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.953469 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.217 41.418 222.718 313.353
Internal Energy (kcal.mol-1): 0.889 0.889 127.170 128.948
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.843 218.804
G (kJ.mol-1 // kcal.mol-1) -43718.3 // -10448.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.083929 -2.584629 2.576524
Mo 0.090376 2.520026 -2.535921
Mo -2.501677 -0.243440 -2.704877
P -0.060438 -0.054434 -0.036455
W -0.076443 2.561942 2.515004
W 2.427393 -2.622724 0.000658
W 2.589776 2.517256 -0.134113
W -2.573025 2.481711 0.063225
W -2.562449 -2.499391 -0.112084
W -2.516765 0.118994 2.596617
W 2.532913 -0.136783 2.539759
W 2.466494 -0.043836 -2.635354
O 0.855074 -0.958029 0.860961
O -1.016830 -0.915808 -0.888752
O 0.864059 0.824831 -0.944912
O -0.887273 0.895395 0.913087
O -3.002688 -1.137001 1.187796
O 2.993621 -1.194220 -1.163165
O -3.035889 1.170459 -1.110011
O 3.010650 1.182286 1.206278
O 1.307572 -1.160352 -3.319479
O 1.129440 1.149092 3.016646
O -1.180217 1.174800 -3.025551
O -1.184831 -1.156907 3.080299
O -1.161135 3.035689 -1.129397
O -1.202762 -3.012835 1.243827
O 1.169162 3.027968 1.174568
O 1.164058 -3.254877 -1.073297
O 3.329546 -1.492025 1.530853
O -3.424484 -1.556277 -1.529618
O 3.392812 1.514485 -1.453414
O -3.393096 1.499368 1.556598
O 1.446412 -1.471171 3.438284
O 1.524674 1.544592 -3.369681
O -1.491229 1.507275 3.429876
O -1.754564 -1.439482 -3.728615
O -1.503223 -3.585701 -1.294006
O -1.498930 3.368212 1.525688
O 1.502589 -3.405463 1.596161
O 1.478904 3.397456 -1.445911
O -0.223308 -3.761339 3.807859
O 3.838045 -0.165989 -3.721636
O -0.201987 3.749991 -3.718145
O 0.227495 3.762980 3.740693
O 3.738394 -3.768464 -0.178954
O 3.777263 3.749853 0.192252
O -3.773428 3.724080 -0.195334
O -3.826812 -3.646879 0.227289
O -3.850144 0.299399 -3.669559
O -3.738857 -0.184131 3.797957
O 3.726270 0.170930 3.770648
H -0.515935 -3.376181 -1.276870

Total CPs

Type CP Number
3,-3 52
3,+1 36
3,+3 13
3,-1 73

CP type: (3,-3) Atom

CP # x y z rho
1 0.083929 -2.584629 2.576524 0.1240650E+06
2 0.090376 2.520026 -2.535921 0.1240649E+06
3 -2.501677 -0.243440 -2.704877 0.1240648E+06
4 -0.060438 -0.054434 -0.036455 0.2439539E+04
5 -0.076443 2.561942 2.515004 0.4361415E+07
6 2.427393 -2.622724 0.000658 0.4361415E+07
7 2.589776 2.517256 -0.134113 0.4361415E+07
8 -2.573025 2.481711 0.063225 0.4361414E+07
9 -2.562449 -2.499391 -0.112084 0.4361414E+07
10 -2.516765 0.118994 2.596617 0.4361414E+07
11 2.532913 -0.136783 2.539759 0.4361415E+07
12 2.466494 -0.043836 -2.635354 0.4361415E+07
13 0.855074 -0.958029 0.860961 0.3187879E+03
14 -1.016830 -0.915808 -0.888752 0.3187853E+03
15 0.864059 0.824831 -0.944912 0.3187939E+03
16 -0.887273 0.895395 0.913087 0.3187727E+03
17 -3.002688 -1.137001 1.187796 0.3188725E+03
18 2.993621 -1.194220 -1.163165 0.3188158E+03
19 -3.035889 1.170459 -1.110011 0.3190426E+03
20 3.010650 1.182286 1.206278 0.3188468E+03
21 1.307572 -1.160352 -3.319479 0.3193400E+03
22 1.129440 1.149092 3.016646 0.3188723E+03
23 -1.180217 1.174800 -3.025551 0.3189714E+03
24 -1.184831 -1.156907 3.080299 0.3189353E+03
25 -1.161135 3.035689 -1.129397 0.3189299E+03
26 -1.202762 -3.012835 1.243827 0.3189558E+03
27 1.169162 3.027968 1.174568 0.3188830E+03
28 1.164058 -3.254877 -1.073297 0.3192060E+03
29 3.329546 -1.492025 1.530853 0.3189950E+03
30 -3.424484 -1.556277 -1.529618 0.3189749E+03
31 3.392812 1.514485 -1.453414 0.3190307E+03
32 -3.393096 1.499368 1.556598 0.3189347E+03
33 1.446412 -1.471171 3.438284 0.3189944E+03
34 1.524674 1.544592 -3.369681 0.3189987E+03
35 -1.491229 1.507275 3.429876 0.3189419E+03
36 -1.754564 -1.439482 -3.728615 0.3194439E+03
37 -1.503223 -3.585701 -1.294006 0.3187269E+03
38 -1.498930 3.368212 1.525688 0.3189520E+03
39 1.502589 -3.405463 1.596161 0.3190134E+03
40 1.478904 3.397456 -1.445911 0.3189909E+03
41 -0.223308 -3.761339 3.807859 0.3194419E+03
42 3.838045 -0.165989 -3.721636 0.3192493E+03
43 -0.201987 3.749991 -3.718145 0.3194459E+03
44 0.227495 3.762980 3.740693 0.3192911E+03
45 3.738394 -3.768464 -0.178954 0.3192633E+03
46 3.777263 3.749853 0.192252 0.3192940E+03
47 -3.773428 3.724080 -0.195334 0.3192766E+03
48 -3.826812 -3.646879 0.227289 0.3193110E+03
49 -3.850144 0.299399 -3.669559 0.3193914E+03
50 -3.738857 -0.184131 3.797957 0.3193051E+03
51 3.726270 0.170930 3.770648 0.3192968E+03
52 -0.515935 -3.376181 -1.276870 0.4251804E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.541971 1.665135 -0.555847 0.8420306E-02 0.3478230E-01 0.9489535E-03 0.6904539E+00 -0.1425608E+01 0.6797699E-02 -0.4899823E-02 0.1897876E-02
59 -2.907143 -0.219638 -0.220983 0.5278413E-02 0.2178186E-01 0.4439444E-03 0.5062409E+00 -0.1646840E+01 0.4089762E-02 -0.2734060E-02 0.1355702E-02
60 -2.173810 -1.039250 -1.414980 0.2618296E-01 0.1056727E+00 0.1374749E-01 0.1505502E+01 -0.2596122E+01 0.2424090E-01 -0.2206361E-01 0.2177290E-02
61 -1.769430 -1.745816 1.815904 0.1238945E-01 0.6213816E-01 0.2572955E-02 0.7356563E+00 -0.1249063E+01 0.1226104E-01 -0.8987541E-02 0.3273500E-02
64 -0.611492 -1.703196 0.552878 0.8810004E-02 0.3660838E-01 0.1067945E-02 0.7073909E+00 -0.1444316E+01 0.7180415E-02 -0.5208735E-02 0.1971680E-02
66 -1.703944 -0.497935 0.589667 0.9575117E-02 0.4066337E-01 0.1325556E-02 0.7316723E+00 -0.1450938E+01 0.8016906E-02 -0.5867969E-02 0.2148937E-02
68 0.069625 -3.049203 0.177218 0.5154875E-02 0.2108151E-01 0.5044359E-03 0.5028152E+00 -0.2737211E+01 0.3955256E-02 -0.2640134E-02 0.1315121E-02
69 -0.288338 -1.005799 -2.571586 0.3130274E-02 0.1252234E-01 0.1135754E-03 0.3686083E+00 -0.1313704E+01 0.2279383E-02 -0.1428181E-02 0.8512016E-03
71 -1.279799 2.104488 1.097514 0.2539279E-01 0.1005088E+00 0.1396832E-01 0.1504041E+01 -0.4557070E+01 0.2305020E-01 -0.2097319E-01 0.2077011E-02
74 -0.548362 -0.575021 1.708695 0.8068512E-02 0.3331648E-01 0.8663619E-03 0.6713410E+00 -0.1419969E+01 0.6484693E-02 -0.4640266E-02 0.1844427E-02
75 -0.241895 -0.382140 -3.178815 0.3355929E-02 0.1343096E-01 0.1604944E-03 0.3859468E+00 -0.1580304E+01 0.2454478E-02 -0.1551216E-02 0.9032618E-03
76 1.671378 0.516771 0.530875 0.7543203E-02 0.3074707E-01 0.7432124E-03 0.6502331E+00 -0.1428805E+01 0.5957544E-02 -0.4228320E-02 0.1729224E-02
77 0.542207 0.467442 1.679367 0.8340480E-02 0.3487831E-01 0.9366238E-03 0.6777082E+00 -0.1407145E+01 0.6797940E-02 -0.4876303E-02 0.1921638E-02
79 0.098738 -0.134524 2.983218 0.5365711E-02 0.2218342E-01 0.5687438E-03 0.5108540E+00 -0.3052735E+01 0.4169424E-02 -0.2792992E-02 0.1376431E-02
82 -0.617879 0.491205 -1.702987 0.8436941E-02 0.3550113E-01 0.1021118E-02 0.6787023E+00 -0.1462931E+01 0.6920801E-02 -0.4966320E-02 0.1954482E-02
84 0.568746 1.674422 0.486375 0.7781676E-02 0.3204487E-01 0.7951279E-03 0.6571178E+00 -0.1412896E+01 0.6218197E-02 -0.4425177E-02 0.1793020E-02
85 -2.010771 2.008353 2.041890 0.1272833E-01 0.5998550E-01 0.2171204E-02 0.7971118E+00 -0.1174984E+01 0.1198988E-01 -0.8983387E-02 0.3006494E-02
86 0.117548 2.965895 -0.094043 0.5260801E-02 0.2169243E-01 0.5538460E-03 0.5055043E+00 -0.3435726E+01 0.4072305E-02 -0.2721503E-02 0.1350802E-02
88 1.090020 -1.257498 2.118506 0.2254349E-01 0.8778029E-01 0.1067885E-01 0.1412271E+01 -0.4818578E+01 0.1979545E-01 -0.1764582E-01 0.2149625E-02
89 1.236891 1.079901 -2.142551 0.2490099E-01 0.1005114E+00 0.1467865E-01 0.1455768E+01 -0.8578129E+01 0.2284862E-01 -0.2056939E-01 0.2279228E-02
91 1.749356 1.764986 1.774392 0.1248790E-01 0.6246592E-01 0.2604021E-02 0.7415135E+00 -0.1254770E+01 0.1234096E-01 -0.9065437E-02 0.3275522E-02
94 1.187472 2.078289 -1.159563 0.2258149E-01 0.8794134E-01 0.1090967E-01 0.1413647E+01 -0.5691726E+01 0.1983681E-01 -0.1768828E-01 0.2148527E-02
97 1.525261 -2.008128 -1.994542 0.6736691E-02 0.2961199E-01 0.9586180E-03 0.5591864E+00 -0.2239278E+01 0.5625275E-02 -0.3847551E-02 0.1777723E-02
98 2.930228 0.020823 -0.009678 0.4643077E-02 0.1881963E-01 0.4372256E-03 0.4731643E+00 -0.7535487E+01 0.3507636E-02 -0.2310367E-02 0.1197270E-02
99 2.072884 -1.348014 1.042587 0.2460534E-01 0.9694742E-01 0.1276487E-01 0.1479537E+01 -0.3991650E+01 0.2213446E-01 -0.2003206E-01 0.2102398E-02
107 -2.116846 1.200161 1.187980 0.2467369E-01 0.9654834E-01 0.1307766E-01 0.1492537E+01 -0.5086026E+01 0.2209564E-01 -0.2005419E-01 0.2041446E-02
112 -1.726945 0.532173 -0.507885 0.9166380E-02 0.3830190E-01 0.1211460E-02 0.7223084E+00 -0.1486034E+01 0.7536390E-02 -0.5497307E-02 0.2039084E-02
113 -1.769969 1.745525 -1.755149 0.1142963E-01 0.5576257E-01 0.2126979E-02 0.7166775E+00 -0.1289623E+01 0.1095892E-01 -0.7977197E-02 0.2981724E-02
125 2.026271 2.020406 -2.006906 0.1219850E-01 0.5704832E-01 0.2049963E-02 0.7808143E+00 -0.1215425E+01 0.1136406E-01 -0.8466038E-02 0.2898021E-02
128 1.090500 -2.159351 1.262228 0.2433695E-01 0.9760541E-01 0.1362785E-01 0.1442944E+01 -0.6995661E+01 0.2213586E-01 -0.1987038E-01 0.2265487E-02
130 0.293827 -1.916801 -0.695865 0.6049391E-02 0.2469270E-01 0.6586034E-03 0.5604849E+00 -0.2177773E+01 0.4692113E-02 -0.3211049E-02 0.1481063E-02
132 1.982003 -2.032601 2.067081 0.1246102E-01 0.5869251E-01 0.2143770E-02 0.7863573E+00 -0.1204777E+01 0.1170514E-01 -0.8737150E-02 0.2967989E-02
134 1.643649 -0.590590 -0.565277 0.8773039E-02 0.3719105E-01 0.1074284E-02 0.6914459E+00 -0.1416089E+01 0.7269991E-02 -0.5242220E-02 0.2027771E-02
143 -1.137129 1.223627 2.141183 0.2452491E-01 0.9610095E-01 0.1273365E-01 0.1484446E+01 -0.4473251E+01 0.2196085E-01 -0.1989647E-01 0.2064384E-02
145 0.581217 -1.549308 -1.650234 0.2910218E-02 0.1136167E-01 0.7227994E-04 0.3597880E+00 -0.1090001E+01 0.2063937E-02 -0.1287456E-02 0.7764815E-03
149 2.109592 0.986626 -1.358819 0.2212211E-01 0.8443299E-01 0.9133104E-02 0.1422805E+01 -0.3020180E+01 0.1907765E-01 -0.1704706E-01 0.2030595E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.828271 1.823566 1.852917 0.1231575E-01 0.5603505E-01 0.1213612E-02 0.8077085E+00 -0.6202932E+00 0.1122501E-01 -0.8441253E-02 0.2783755E-02
62 -2.373389 0.033114 0.045880 0.4818914E-02 0.2017958E-01 0.2004460E-03 0.4694791E+00 -0.3925287E+00 0.3758010E-02 -0.2471123E-02 0.1286886E-02
65 -1.102256 -1.114304 1.179721 0.5021648E-02 0.2075614E-01 0.1554933E-03 0.4888890E+00 -0.1049161E+00 0.3882168E-02 -0.2575300E-02 0.1306868E-02
70 2.341964 -0.003997 0.014191 0.4032257E-02 0.1683251E-01 0.1346929E-03 0.4181941E+00 -0.2672146E+00 0.3098721E-02 -0.1989314E-02 0.1109407E-02
72 -0.205464 -0.469235 -2.581220 0.2898053E-02 0.1162122E-01 0.7582349E-04 0.3493055E+00 -0.7229836E+00 0.2106010E-02 -0.1306714E-02 0.7992951E-03
80 0.052595 2.299208 -0.030574 0.4308995E-02 0.1788376E-01 0.1403976E-03 0.4396572E+00 -0.3306553E+00 0.3308240E-02 -0.2145540E-02 0.1162700E-02
83 1.103045 1.078077 1.060738 0.4548908E-02 0.1866236E-01 0.1273034E-03 0.4611318E+00 -0.1248478E+00 0.3468969E-02 -0.2272348E-02 0.1196622E-02
87 0.015474 -0.067490 2.319493 0.4410570E-02 0.1829273E-01 0.1469464E-03 0.4468474E+00 -0.3395175E+00 0.3389374E-02 -0.2205566E-02 0.1183808E-02
93 1.819257 1.795301 -1.810844 0.1162538E-01 0.5263208E-01 0.1058471E-02 0.7811025E+00 -0.4774759E+00 0.1048497E-01 -0.7811928E-02 0.2673046E-02
104 -0.092925 -2.377700 -0.093885 0.4026422E-02 0.1665370E-01 0.1113792E-03 0.4216654E+00 -0.2880950E+00 0.3068212E-02 -0.1972999E-02 0.1095213E-02
131 1.771964 -1.841275 1.847200 0.1189195E-01 0.5415228E-01 0.1111803E-02 0.7884093E+00 -0.5080338E+00 0.1080430E-01 -0.8070537E-02 0.2733767E-02
138 -1.136919 1.092440 -1.144216 0.4864027E-02 0.1991299E-01 0.1433722E-03 0.4832109E+00 -0.2252332E+00 0.3719755E-02 -0.2461263E-02 0.1258492E-02
148 0.706871 -1.451213 -1.540225 0.2900116E-02 0.1150823E-01 0.6283756E-04 0.3531535E+00 -0.8971699E+00 0.2087379E-02 -0.1297700E-02 0.7896789E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.221945 3.152977 -0.076152 0.2380277E+00 0.8672610E+00 0.3035104E+01 0.7264001E+01 0.7300916E-02 0.4070345E+00 -0.5972538E+00 -0.1902193E+00
56 -0.224650 -1.283012 -3.495270 0.5863819E-02 0.2361051E-01 0.1055610E-02 0.5565132E+00 0.1108503E+00 0.4482566E-02 -0.3062505E-02 0.1420060E-02
57 -3.003198 -1.987063 -0.870515 0.1556166E+00 0.6147444E+00 0.1307095E+01 0.5046748E+01 0.6613296E-01 0.2317266E+00 -0.3097670E+00 -0.7804046E-01
58 -2.778771 -1.771999 0.582319 0.1421109E+00 0.5973235E+00 0.1134999E+01 0.4464598E+01 0.1467576E-01 0.2106710E+00 -0.2720111E+00 -0.6134010E-01
63 -1.750613 -1.668460 -0.483578 0.5242630E-01 0.2103051E+00 0.1142548E+00 0.2406275E+01 0.1190605E-01 0.5613636E-01 -0.5969643E-01 -0.3560074E-02
67 0.037434 -3.341188 -1.200949 0.4393917E-01 0.1221770E+00 0.8517037E-01 0.3085864E+01 0.7573366E-02 0.3607206E-01 -0.4159988E-01 -0.5527818E-02
73 0.458986 -1.741241 1.688133 0.3605542E-01 0.1474783E+00 0.4903263E-01 0.1838666E+01 0.9662008E-02 0.3587818E-01 -0.3488680E-01 0.9913878E-03
78 -0.453049 -0.401962 -0.379453 0.2082548E+00 0.7784634E+00 0.2554491E+01 0.6476893E+01 0.3581653E-01 0.3398282E+00 -0.4850406E+00 -0.1452124E+00
81 0.312475 0.301786 -0.404051 0.1989734E+00 0.6771825E+00 0.2139611E+01 0.6900797E+01 0.4912797E-02 0.3075762E+00 -0.4458568E+00 -0.1382806E+00
90 1.694147 1.640168 -0.532541 0.3303777E-01 0.1257287E+00 0.3500568E-01 0.1864360E+01 0.3873321E-01 0.3072161E-01 -0.3001103E-01 0.7105766E-03
92 0.848511 1.990950 -2.956358 0.1402770E+00 0.5595649E+00 0.1030444E+01 0.4663805E+01 0.7125882E-01 0.2019984E+00 -0.2641055E+00 -0.6210715E-01
95 2.712612 -1.859349 -0.621094 0.1444558E+00 0.5963235E+00 0.1160791E+01 0.4595746E+01 0.7839993E-02 0.2135769E+00 -0.2780729E+00 -0.6449600E-01
96 2.886419 -2.016739 0.806325 0.9526595E-01 0.3828458E+00 0.4471868E+00 0.3576724E+01 0.4226639E-03 0.1208632E+00 -0.1460150E+00 -0.2515176E-01
100 2.943039 -0.862210 1.990058 0.1732135E+00 0.6808526E+00 0.1634684E+01 0.5447490E+01 0.4918445E-01 0.2680145E+00 -0.3658159E+00 -0.9780136E-01
101 1.661792 -0.538958 1.667311 0.3596083E-01 0.1385651E+00 0.4361891E-01 0.1948389E+01 0.5199400E-01 0.3434329E-01 -0.3404531E-01 0.2979811E-03
102 3.207481 -0.109681 -3.222746 0.2336726E+00 0.8521146E+00 0.2923881E+01 0.7169048E+01 0.1772662E-01 0.3965545E+00 -0.5800804E+00 -0.1835259E+00
103 -2.969115 -0.930412 -2.071852 0.1201763E+00 0.4591052E+00 0.7199197E+00 0.4392711E+01 0.2760406E-01 0.1605474E+00 -0.2063185E+00 -0.4577108E-01
105 -2.758620 -0.548080 1.843494 0.1372742E+00 0.5728278E+00 0.1047397E+01 0.4394445E+01 0.1127498E-01 0.2003572E+00 -0.2575074E+00 -0.5715020E-01
106 -2.767507 0.494392 -1.864695 0.7037832E-01 0.2991610E+00 0.2437507E+00 0.2763375E+01 0.5592191E-02 0.8430574E-01 -0.9382123E-01 -0.9515495E-02
108 -3.177601 -0.044382 3.246139 0.2420833E+00 0.8798580E+00 0.3144185E+01 0.7364478E+01 0.1539492E-02 0.4166303E+00 -0.6132961E+00 -0.1966658E+00
109 -2.100708 -0.883020 -3.249384 0.2238144E+00 0.8562701E+00 0.2753140E+01 0.6639707E+01 0.1706072E-01 0.3796026E+00 -0.5451378E+00 -0.1655351E+00
110 -1.729813 -0.560331 -1.759632 0.3938416E-01 0.1601775E+00 0.6182158E-01 0.1961316E+01 0.2862125E-01 0.3978620E-01 -0.3952802E-01 0.2581775E-03
111 -1.802395 -0.563425 2.836098 0.1525008E+00 0.6400252E+00 0.1319091E+01 0.4686728E+01 0.2090470E-01 0.2316552E+00 -0.3033041E+00 -0.7164891E-01
114 -2.989905 1.951652 0.857685 0.1343861E+00 0.5292658E+00 0.9465580E+00 0.4590535E+01 0.2476940E-01 0.1894448E+00 -0.2465732E+00 -0.5712840E-01
115 -0.571076 2.771887 -1.789144 0.1281895E+00 0.5338845E+00 0.8831317E+00 0.4206489E+01 0.1269446E-01 0.1825549E+00 -0.2316387E+00 -0.4908377E-01
116 -0.835915 2.974201 1.977662 0.1551392E+00 0.6120156E+00 0.1291173E+01 0.5043360E+01 0.4156650E-01 0.2306116E+00 -0.3082192E+00 -0.7760766E-01
117 -0.825894 1.991353 2.982646 0.1273197E+00 0.5068718E+00 0.8464354E+00 0.4380675E+01 0.2162545E-01 0.1769970E+00 -0.2272760E+00 -0.5027904E-01
118 0.464556 1.640886 -1.708934 0.3925799E-01 0.1608397E+00 0.6026789E-01 0.1942824E+01 0.1352070E-01 0.3982675E-01 -0.3944357E-01 0.3831762E-03
119 -0.065073 3.177241 -3.167508 0.2311349E+00 0.8326486E+00 0.2826960E+01 0.7204338E+01 0.6454879E-03 0.3887199E+00 -0.5692775E+00 -0.1805577E+00
120 0.565512 1.804461 2.766285 0.1462992E+00 0.6107948E+00 0.1201488E+01 0.4582699E+01 0.1092357E-01 0.2184278E+00 -0.2841569E+00 -0.6572912E-01
121 0.822966 2.961363 -1.949051 0.1251930E+00 0.4931943E+00 0.7962277E+00 0.4377526E+01 0.4279602E-01 0.1721562E+00 -0.2210137E+00 -0.4885759E-01
122 0.589670 2.794296 1.795417 0.1600517E+00 0.6672726E+00 0.1460870E+01 0.4872408E+01 0.1941292E-01 0.2466798E+00 -0.3265414E+00 -0.7986163E-01
123 -1.697132 1.656710 0.480067 0.4015373E-01 0.1557237E+00 0.5770232E-01 0.2083539E+01 0.1809045E-01 0.3947296E-01 -0.4001500E-01 -0.5420412E-03
124 1.633870 0.380696 -1.756125 0.3794481E-01 0.1451971E+00 0.5050883E-01 0.2033493E+01 0.2463607E-01 0.3650190E-01 -0.3670452E-01 -0.2026281E-03
126 1.782782 0.546518 2.776468 0.1325675E+00 0.5560657E+00 0.9716828E+00 0.4271187E+01 0.1157422E-01 0.1916385E+00 -0.2442605E+00 -0.5262205E-01
127 1.609521 -1.754769 0.421012 0.4173751E-01 0.1619010E+00 0.6420396E-01 0.2137509E+01 0.1306129E-01 0.4140286E-01 -0.4233048E-01 -0.9276173E-03
129 1.931232 -3.017609 0.847929 0.1227912E+00 0.4777445E+00 0.7724209E+00 0.4375516E+01 0.1879667E-01 0.1667232E+00 -0.2140103E+00 -0.4728707E-01
133 1.960430 0.799721 -3.005205 0.1277866E+00 0.4958726E+00 0.8421568E+00 0.4505246E+01 0.2235458E-01 0.1757299E+00 -0.2274917E+00 -0.5176179E-01
135 -2.965958 0.852392 2.030622 0.1443091E+00 0.5773470E+00 0.1116086E+01 0.4738771E+01 0.4137248E-01 0.2102210E+00 -0.2761052E+00 -0.6588422E-01
136 -1.816302 2.761493 -0.570813 0.1443628E+00 0.5955241E+00 0.1159000E+01 0.4596981E+01 0.1349694E-01 0.2133212E+00 -0.2777614E+00 -0.6444020E-01
137 -2.807958 1.772736 -0.566659 0.1931292E+00 0.7866061E+00 0.2128125E+01 0.5652872E+01 0.1902122E-01 0.3163753E+00 -0.4360991E+00 -0.1197238E+00
139 -1.974785 -3.061462 -0.730547 0.1529084E+00 0.5753261E+00 0.1220006E+01 0.5237027E+01 0.1145684E+00 0.2214293E+00 -0.2990271E+00 -0.7759776E-01
140 -1.993268 2.933522 0.836653 0.1179441E+00 0.4732622E+00 0.7172946E+00 0.4130204E+01 0.1365882E-01 0.1603216E+00 -0.2023277E+00 -0.4200605E-01
141 -0.472350 1.693628 1.680658 0.4116518E-01 0.1627519E+00 0.6275345E-01 0.2077959E+01 0.2735209E-01 0.4121665E-01 -0.4174532E-01 -0.5286652E-03
142 -0.581803 1.803973 -2.776122 0.1399916E+00 0.5933092E+00 0.1086681E+01 0.4383647E+01 0.3057884E-01 0.2072539E+00 -0.2661806E+00 -0.5892664E-01
144 0.834069 -2.998904 2.044771 0.1456013E+00 0.5783486E+00 0.1114491E+01 0.4801374E+01 0.7316388E-01 0.2120943E+00 -0.2796014E+00 -0.6750712E-01
146 1.327751 -2.137116 -2.127904 0.6868552E-02 0.2808776E-01 0.1284737E-02 0.6088888E+00 0.8763686E+00 0.5393890E-02 -0.3765840E-02 0.1628050E-02
147 0.802291 -1.984618 3.010584 0.1290182E+00 0.5080689E+00 0.8503995E+00 0.4467955E+01 0.4243320E-01 0.1792627E+00 -0.2315081E+00 -0.5224545E-01
150 2.796307 1.804069 0.580064 0.1404086E+00 0.5892423E+00 0.1106984E+01 0.4435835E+01 0.1269339E-01 0.2071146E+00 -0.2669186E+00 -0.5980403E-01
151 3.005943 1.970471 -0.841736 0.1853235E+00 0.7264664E+00 0.1889391E+01 0.5714110E+01 0.4673888E-01 0.2940406E+00 -0.4064646E+00 -0.1124240E+00
152 -1.959805 0.859237 3.023029 0.1525127E+00 0.6032026E+00 0.1247478E+01 0.4973478E+01 0.4428056E-01 0.2255344E+00 -0.3002681E+00 -0.7473373E-01
153 -0.079660 -3.213297 3.234518 0.2313375E+00 0.8274086E+00 0.2815941E+01 0.7260554E+01 0.1645658E-02 0.3882117E+00 -0.5695712E+00 -0.1813595E+00
154 0.308966 -0.420117 0.326517 0.1979586E+00 0.6695788E+00 0.2103923E+01 0.6919936E+01 0.7763219E-02 0.3046566E+00 -0.4419185E+00 -0.1372619E+00
155 1.739856 -2.960282 -0.572679 0.2195410E+00 0.8630979E+00 0.2709891E+01 0.6378899E+01 0.2533194E-01 0.3732503E+00 -0.5307261E+00 -0.1574758E+00
156 2.770278 0.566057 1.826572 0.1411635E+00 0.5957706E+00 0.1125646E+01 0.4426614E+01 0.1356156E-01 0.2091804E+00 -0.2694181E+00 -0.6023773E-01
157 3.178245 0.029015 3.205367 0.2411982E+00 0.8718033E+00 0.3107153E+01 0.7387285E+01 0.4352616E-02 0.4136447E+00 -0.6093386E+00 -0.1956939E+00
158 2.938018 0.775165 -2.003152 0.8235866E-01 0.3341925E+00 0.3260810E+00 0.3214637E+01 0.3661716E-02 0.1004616E+00 -0.1173750E+00 -0.1691344E-01
159 -3.222653 0.046559 -3.219395 0.2232596E+00 0.8126874E+00 0.2645338E+01 0.6966906E+01 0.1919492E-01 0.3713611E+00 -0.5395503E+00 -0.1681892E+00
160 -1.802196 0.502782 -2.855023 0.1235703E+00 0.5087448E+00 0.8176826E+00 0.4152440E+01 0.1531213E-01 0.1728130E+00 -0.2184398E+00 -0.4562678E-01
161 -0.598928 -2.790075 1.868069 0.1452135E+00 0.6084515E+00 0.1166375E+01 0.4543585E+01 0.3562691E-01 0.2165982E+00 -0.2810836E+00 -0.6448535E-01
162 -0.582209 -1.826729 2.824889 0.1210697E+00 0.5034000E+00 0.7820994E+00 0.4055950E+01 0.5152911E-02 0.1689735E+00 -0.2120971E+00 -0.4312354E-01
163 1.943480 -0.845353 3.000801 0.1431780E+00 0.5667733E+00 0.1091775E+01 0.4764284E+01 0.3333063E-01 0.2069734E+00 -0.2722535E+00 -0.6528009E-01
164 3.232139 3.183771 0.041784 0.2408635E+00 0.8674611E+00 0.3089032E+01 0.7407099E+01 0.4208648E-02 0.4123006E+00 -0.6077359E+00 -0.1954353E+00
165 -3.245656 -3.119443 0.070251 0.2413673E+00 0.9002532E+00 0.3188778E+01 0.7162189E+01 0.1180077E-02 0.4186998E+00 -0.6123364E+00 -0.1936366E+00
166 1.986883 2.969265 -0.830760 0.1469217E+00 0.5788603E+00 0.1150557E+01 0.4869853E+01 0.3316882E-01 0.2139336E+00 -0.2831521E+00 -0.6921849E-01
167 0.087298 3.211101 3.177599 0.2405274E+00 0.8758404E+00 0.3103696E+01 0.7319180E+01 0.2476575E-02 0.4130748E+00 -0.6071895E+00 -0.1941147E+00
168 -1.836392 -2.754405 0.606091 0.1244974E+00 0.5170231E+00 0.8441216E+00 0.4137172E+01 0.1981370E-01 0.1752961E+00 -0.2213364E+00 -0.4604031E-01
169 -0.392850 0.329438 0.347840 0.1940811E+00 0.6365712E+00 0.1952086E+01 0.7042685E+01 0.2852497E-02 0.2928939E+00 -0.4266451E+00 -0.1337512E+00
170 1.832570 2.772382 0.559660 0.1208938E+00 0.5115861E+00 0.8030194E+00 0.3981388E+01 0.1347368E-01 0.1701320E+00 -0.2123674E+00 -0.4223544E-01
171 -1.671104 0.496260 1.719508 0.3991038E-01 0.1549442E+00 0.5675518E-01 0.2072913E+01 0.1342627E-01 0.3920676E-01 -0.3967749E-01 -0.4707268E-03
172 3.135584 -3.242169 -0.095963 0.2357712E+00 0.8636042E+00 0.2988749E+01 0.7179868E+01 0.1383124E-01 0.4022909E+00 -0.5886807E+00 -0.1863898E+00
173 2.731337 -0.656131 -1.849070 0.1394349E+00 0.5740391E+00 0.1075019E+01 0.4500810E+01 0.6282338E-02 0.2033249E+00 -0.2631400E+00 -0.5981510E-01
174 1.838996 -0.646025 -3.004500 0.2368703E+00 0.9069414E+00 0.3126433E+01 0.6889985E+01 0.1460886E-01 0.4115241E+00 -0.5963128E+00 -0.1847887E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 73 1 13 2.486694 2.487736 29
2 162 1 24 1.975330 1.975880 23
3 161 1 26 1.901319 1.901974 23
4 147 1 33 1.959280 1.960077 28
5 144 1 39 1.909837 1.910594 26
6 153 1 41 1.730672 1.730686 21
7 154 2 13 1.568439 1.568474 21
8 78 2 14 1.543717 1.543826 22
9 81 2 15 1.566236 1.566273 22
10 169 2 16 1.577169 1.577180 21
11 118 3 15 2.450221 2.451362 27
12 142 3 23 1.914099 1.914669 25
13 115 3 25 1.952049 1.952699 23
14 92 3 34 1.924536 1.925333 27
15 121 3 40 1.971298 1.972109 26
16 119 3 43 1.730880 1.730895 22
17 141 4 16 2.449687 2.450821 27
18 120 4 22 1.924044 1.924487 27
19 122 4 27 1.888249 1.888647 26
20 117 4 35 1.987695 1.988262 23
21 116 4 38 1.911096 1.911615 23
22 167 4 44 1.742752 1.742754 20
23 127 5 13 2.446124 2.447212 29
24 95 5 18 1.927621 1.928061 25
25 155 5 28 1.774545 1.774672 22
26 96 5 29 2.105673 2.106230 28
27 129 5 39 2.003391 2.003978 23
28 172 5 45 1.750344 1.750367 24
29 90 6 15 2.549469 2.550490 29
30 150 6 20 1.938022 1.938433 23
31 170 6 27 1.997903 1.998300 23
32 151 6 31 1.841459 1.841834 23
33 166 6 40 1.931218 1.931743 23
34 164 6 46 1.742393 1.742402 21
35 123 7 16 2.465851 2.466799 29
36 137 7 19 1.819370 1.819698 22
37 136 7 25 1.929423 1.929788 23
38 114 7 32 1.966642 1.967213 24
39 140 7 38 2.019496 2.020038 26
40 55 7 47 1.746797 1.746812 23
41 63 8 14 2.345184 2.346746 27
42 58 8 17 1.933806 1.934332 25
43 168 8 26 1.987679 1.988146 23
44 57 8 30 1.908395 1.909017 27
45 139 8 37 1.923270 1.924487 23
46 165 8 48 1.740838 1.740848 21
47 110 9 14 2.440320 2.441841 27
48 106 9 19 2.197292 2.197809 25
49 160 9 23 1.964814 1.965395 23
50 103 9 30 1.989057 1.989831 23
51 109 9 36 1.742623 1.742671 22
52 159 9 49 1.744606 1.744642 22
53 171 10 16 2.468262 2.469335 29
54 105 10 17 1.948954 1.949356 23
55 111 10 24 1.906809 1.907338 25
56 135 10 32 1.937790 1.938370 23
57 152 10 35 1.916603 1.917134 23
58 108 10 50 1.740291 1.740293 20
59 101 11 13 2.511564 2.512614 29
60 156 11 20 1.935549 1.935992 25
61 126 11 22 1.962302 1.962749 25
62 100 11 29 1.867939 1.868402 24
63 163 11 33 1.941242 1.941776 23
64 157 11 51 1.741803 1.741809 22
65 124 12 15 2.485956 2.487045 29
66 173 12 18 1.941285 1.941680 25
67 174 12 21 1.748637 1.748673 24
68 158 12 31 2.164119 2.164654 25
69 133 12 34 1.987301 1.987876 23
70 102 12 42 1.753876 1.753910 23
71 146 21 28 3.074567 3.090889 33
72 56 21 36 3.101933 3.103651 33
73 67 28 52 1.696625 1.698293 24

Timing

Factor
Cpu 54878.36
System 452.12
Elapsed 56330.43


Report data Creative Commons License
This HTML file Creative Commons License