GENERAL INFO

Title: /PMoW P01Mo01W10O39-2H-iso-4320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115145
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO39PW10
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: -5
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 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
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 -390.4069 eV
Kinetic Energy 404.1080 eV
Coulomb (Steric+OrbInt) Energy -47.2925 eV
XC Energy -395.1152 eV
Solvation -29.5068 eV
Total Bonding Energy -458.2135 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065768
Orthogonalized Fragments: 0.00045951421832
SCF: 0.00033385735650

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
3.39464826 -0.47012120 0.95446585 3.55747886

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.39001542 7.53515917 -9.49461872 12.77753561 8.68777354 -0.38752019

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.257639 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.423 41.627 221.948 312.998
Internal Energy (kcal.mol-1): 0.889 0.889 134.191 135.968
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.098 220.060
G (kJ.mol-1 // kcal.mol-1) -44030 // -10523.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.068790 -2.544931 2.554723
W 0.079079 2.482706 -2.511273
W -0.108439 2.549391 2.547935
W 2.429578 -2.606473 -0.004027
W -2.572488 2.488457 0.072611
W -2.600859 -2.520735 -0.093596
W -2.508716 -0.255878 -2.668744
W -2.546972 0.115259 2.587285
W 2.546898 -0.138889 2.527410
W 2.606376 0.086753 -2.548345
P -0.084551 -0.039585 -0.030798
Mo 2.559757 2.564371 -0.063690
O 0.829267 -0.939587 0.869515
O -1.031346 -0.906160 -0.891477
O 0.839510 0.847410 -0.924518
O -0.917356 0.900233 0.917643
O -3.033726 -1.135439 1.206186
O 3.055466 -1.161355 -1.150058
O -3.022281 1.169198 -1.099529
O 3.032807 1.188726 1.195521
O 1.347548 -1.228020 -3.131523
O 1.155154 1.162412 2.983321
O -1.176220 1.143617 -3.002483
O -1.179309 -1.143377 3.075870
O -1.142474 3.033928 -1.135471
O -1.231207 -2.996213 1.250820
O 1.170137 3.052283 1.176737
O 1.158874 -3.057876 -1.199587
O 3.329600 -1.489915 1.494132
O -3.441335 -1.547649 -1.501251
O 3.394319 1.496066 -1.449044
O -3.393943 1.524280 1.571280
O 1.456710 -1.477327 3.407224
O 1.524288 1.460908 -3.370621
O -1.488653 1.505428 3.436244
O -1.761352 -1.461689 -3.693258
O -1.547171 -3.603385 -1.277634
O -1.482392 3.376238 1.520714
O 1.462748 -3.388033 1.520683
O 1.504623 3.349772 -1.496595
O -0.207465 -3.741676 3.778494
O 3.876487 -0.105526 -3.714410
O -0.192692 3.686721 -3.729967
O 0.209323 3.747291 3.762071
O 3.677139 -3.800751 -0.225994
O 3.752451 3.775541 0.218358
O -3.764171 3.725837 -0.201644
O -3.861850 -3.657982 0.253236
O -3.852834 0.286705 -3.646016
O -3.751554 -0.178805 3.798565
O 3.744028 0.154857 3.748001
H 1.089055 -1.932582 -2.460801
H -0.571758 -3.369651 -1.291724

Total CPs

Type CP Number
3,-3 53
3,+3 13
3,+1 39
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.068790 -2.544931 2.554723 0.4361414E+07
2 0.079079 2.482706 -2.511273 0.4361414E+07
3 -0.108439 2.549391 2.547935 0.4361414E+07
4 2.429578 -2.606473 -0.004027 0.4361415E+07
5 -2.572488 2.488457 0.072611 0.4361414E+07
6 -2.600859 -2.520735 -0.093596 0.4361415E+07
7 -2.508716 -0.255878 -2.668744 0.4361415E+07
8 -2.546972 0.115259 2.587285 0.4361414E+07
9 2.546898 -0.138889 2.527410 0.4361415E+07
10 2.606376 0.086753 -2.548345 0.4361415E+07
11 -0.084551 -0.039585 -0.030798 0.2439526E+04
12 2.559757 2.564371 -0.063690 0.1240650E+06
13 0.829267 -0.939587 0.869515 0.3187815E+03
14 -1.031346 -0.906160 -0.891477 0.3187812E+03
15 0.839510 0.847410 -0.924518 0.3187826E+03
16 -0.917356 0.900233 0.917643 0.3187704E+03
17 -3.033726 -1.135439 1.206186 0.3188691E+03
18 3.055466 -1.161355 -1.150058 0.3188517E+03
19 -3.022281 1.169198 -1.099529 0.3190108E+03
20 3.032807 1.188726 1.195521 0.3189387E+03
21 1.347548 -1.228020 -3.131523 0.3187360E+03
22 1.155154 1.162412 2.983321 0.3188781E+03
23 -1.176220 1.143617 -3.002483 0.3188392E+03
24 -1.179309 -1.143377 3.075870 0.3188715E+03
25 -1.142474 3.033928 -1.135471 0.3188616E+03
26 -1.231207 -2.996213 1.250820 0.3188753E+03
27 1.170137 3.052283 1.176737 0.3189425E+03
28 1.158874 -3.057876 -1.199587 0.3191366E+03
29 3.329600 -1.489915 1.494132 0.3189909E+03
30 -3.441335 -1.547649 -1.501251 0.3189230E+03
31 3.394319 1.496066 -1.449044 0.3190198E+03
32 -3.393943 1.524280 1.571280 0.3189450E+03
33 1.456710 -1.477327 3.407224 0.3189427E+03
34 1.524288 1.460908 -3.370621 0.3189513E+03
35 -1.488653 1.505428 3.436244 0.3189474E+03
36 -1.761352 -1.461689 -3.693258 0.3193094E+03
37 -1.547171 -3.603385 -1.277634 0.3187346E+03
38 -1.482392 3.376238 1.520714 0.3189681E+03
39 1.462748 -3.388033 1.520683 0.3189332E+03
40 1.504623 3.349772 -1.496595 0.3190189E+03
41 -0.207465 -3.741676 3.778494 0.3193407E+03
42 3.876487 -0.105526 -3.714410 0.3193309E+03
43 -0.192692 3.686721 -3.729967 0.3193433E+03
44 0.209323 3.747291 3.762071 0.3193340E+03
45 3.677139 -3.800751 -0.225994 0.3193051E+03
46 3.752451 3.775541 0.218358 0.3194830E+03
47 -3.764171 3.725837 -0.201644 0.3193135E+03
48 -3.861850 -3.657982 0.253236 0.3193449E+03
49 -3.852834 0.286705 -3.646016 0.3192788E+03
50 -3.751554 -0.178805 3.798565 0.3193423E+03
51 3.744028 0.154857 3.748001 0.3193337E+03
52 1.089055 -1.932582 -2.460801 0.4291016E+00
53 -0.571758 -3.369651 -1.291724 0.4323170E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.150617 1.098986 -1.122331 0.5216812E-02 0.2152012E-01 0.1665165E-03 0.5024702E+00 -0.2569094E+00 0.4037238E-02 -0.2694445E-02 0.1342793E-02
59 -2.398374 0.015810 0.055252 0.4861688E-02 0.2035196E-01 0.2092859E-03 0.4724097E+00 -0.4047255E+00 0.3792595E-02 -0.2497201E-02 0.1295394E-02
72 -1.143198 -1.099702 1.160007 0.5116823E-02 0.2115523E-01 0.1614866E-03 0.4949135E+00 -0.1485361E+00 0.3962122E-02 -0.2635437E-02 0.1326685E-02
75 -0.111366 -2.404815 -0.073926 0.3963017E-02 0.1629507E-01 0.1196188E-03 0.4196945E+00 -0.1976446E+00 0.3000802E-02 -0.1927836E-02 0.1072966E-02
85 1.102519 1.097287 1.049431 0.4467362E-02 0.1825560E-01 0.1219612E-03 0.4574066E+00 -0.1367585E+00 0.3390526E-02 -0.2217152E-02 0.1173373E-02
86 0.933825 -1.140889 -1.253840 0.4215968E-02 0.1735089E-01 0.1360004E-03 0.4369720E+00 -0.5425994E+00 0.3207725E-02 -0.2077728E-02 0.1129997E-02
95 2.308483 0.009764 0.019162 0.4009781E-02 0.1653445E-01 0.1208623E-03 0.4217851E+00 -0.3001420E+00 0.3046324E-02 -0.1959036E-02 0.1087288E-02
100 -0.175333 -0.421539 -2.577668 0.3099400E-02 0.1232173E-01 0.9258013E-04 0.3684717E+00 -0.7934146E+00 0.2242797E-02 -0.1405162E-02 0.8376354E-03
103 1.785043 -1.837707 1.821202 0.1212080E-01 0.5535909E-01 0.1198130E-02 0.7961156E+00 -0.6056473E+00 0.1106286E-01 -0.8285943E-02 0.2776914E-02
112 0.027987 2.312717 0.018505 0.4376694E-02 0.1813769E-01 0.1469520E-03 0.4449127E+00 -0.3236937E+00 0.3359185E-02 -0.2183948E-02 0.1175237E-02
125 1.829762 1.781960 -1.782321 0.1188109E-01 0.5425724E-01 0.1100635E-02 0.7856861E+00 -0.5659629E+00 0.1081909E-01 -0.8073867E-02 0.2745221E-02
139 -0.002425 -0.024868 2.331474 0.4473744E-02 0.1856483E-01 0.1575023E-03 0.4508590E+00 -0.2890716E+00 0.3442893E-02 -0.2244579E-02 0.1198314E-02
145 -1.842724 1.840520 1.871929 0.1241392E-01 0.5666901E-01 0.1272131E-02 0.8093111E+00 -0.6713782E+00 0.1135579E-01 -0.8544323E-02 0.2811465E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.519759 0.490099 1.672837 0.8441542E-02 0.3553093E-01 0.9817823E-03 0.6787495E+00 -0.1417703E+01 0.6926681E-02 -0.4970628E-02 0.1956053E-02
56 0.010113 -2.948310 0.080467 0.4490815E-02 0.1836657E-01 0.3450149E-03 0.4586278E+00 -0.1987737E+01 0.3412071E-02 -0.2232499E-02 0.1179572E-02
58 -1.726865 0.537292 -0.500859 0.9739490E-02 0.4100270E-01 0.1385785E-02 0.7464963E+00 -0.1484024E+01 0.8109132E-02 -0.5967589E-02 0.2141543E-02
60 -1.731840 -0.506741 0.585089 0.9383281E-02 0.3956223E-01 0.1256803E-02 0.7270936E+00 -0.1452830E+01 0.7792264E-02 -0.5693972E-02 0.2098292E-02
62 -0.574179 -0.546862 1.704982 0.8482774E-02 0.3526236E-01 0.9593553E-03 0.6894957E+00 -0.1408342E+01 0.6890113E-02 -0.4964634E-02 0.1925478E-02
63 -2.910885 -0.211249 -0.189965 0.5271736E-02 0.2176058E-01 0.4476313E-03 0.5056680E+00 -0.1678268E+01 0.4085247E-02 -0.2730350E-02 0.1354897E-02
65 -1.759236 1.734915 -1.732762 0.1177458E-01 0.5753340E-01 0.2260876E-02 0.7299090E+00 -0.1287557E+01 0.1133866E-01 -0.8293961E-02 0.3044694E-02
66 -2.201103 -1.128557 -1.290794 0.2776074E-01 0.1141722E+00 0.1809072E-01 0.1536165E+01 -0.4677376E+01 0.2633651E-01 -0.2412997E-01 0.2206545E-02
67 -0.316548 -1.108962 -2.564286 0.3566430E-02 0.1420384E-01 0.1430819E-03 0.4038905E+00 -0.1303366E+01 0.2606340E-02 -0.1661720E-02 0.9446203E-03
68 -2.133992 1.198175 1.210509 0.2549996E-01 0.1009716E+00 0.1443494E-01 0.1507695E+01 -0.5597024E+01 0.2317169E-01 -0.2110049E-01 0.2071201E-02
69 -1.184736 1.193057 2.146353 0.2483455E-01 0.9794621E-01 0.1337008E-01 0.1487257E+01 -0.4909539E+01 0.2239400E-01 -0.2030145E-01 0.2092549E-02
70 -0.235770 -2.249221 -1.069275 0.7405631E-02 0.2988341E-01 0.9126499E-03 0.6488134E+00 -0.1876618E+01 0.5788433E-02 -0.4106014E-02 0.1682419E-02
73 -0.573633 1.666714 -0.526909 0.8944469E-02 0.3708527E-01 0.1069287E-02 0.7161478E+00 -0.1416485E+01 0.7287483E-02 -0.5303650E-02 0.1983833E-02
76 -0.645660 -1.684580 0.548100 0.8843130E-02 0.3674037E-01 0.1069473E-02 0.7092724E+00 -0.1437851E+01 0.7209183E-02 -0.5233274E-02 0.1975909E-02
78 0.146346 2.953902 -0.108539 0.5279380E-02 0.2186958E-01 0.5635956E-03 0.5043644E+00 -0.3548809E+01 0.4104522E-02 -0.2741651E-02 0.1362872E-02
79 -0.081780 2.958639 0.116590 0.5299588E-02 0.2165539E-01 0.5864577E-03 0.5126065E+00 -0.7611324E+01 0.4071760E-02 -0.2729673E-02 0.1342087E-02
81 -0.620592 0.491421 -1.678526 0.9189515E-02 0.3920370E-01 0.1232479E-02 0.7086641E+00 -0.1451281E+01 0.7691544E-02 -0.5582163E-02 0.2109381E-02
83 1.201129 -2.142749 1.086567 0.2576689E-01 0.1033721E+00 0.1511289E-01 0.1498465E+01 -0.5707484E+01 0.2368282E-01 -0.2152262E-01 0.2160195E-02
84 1.963178 -2.012572 2.007926 0.1250201E-01 0.5883879E-01 0.2106961E-02 0.7887070E+00 -0.1184466E+01 0.1174007E-01 -0.8770446E-02 0.2969625E-02
87 0.296615 -1.474469 -1.696538 0.5480422E-02 0.2211023E-01 0.5433299E-03 0.5309371E+00 -0.2389468E+01 0.4174170E-02 -0.2820782E-02 0.1353389E-02
88 1.662656 -0.568553 -0.554290 0.8107558E-02 0.3354631E-01 0.8646705E-03 0.6721277E+00 -0.1404241E+01 0.6530527E-02 -0.4674476E-02 0.1856051E-02
89 2.054934 -1.318246 1.046140 0.2417694E-01 0.9523710E-01 0.1245961E-01 0.1462657E+01 -0.4379754E+01 0.2167698E-01 -0.1954469E-01 0.2132291E-02
90 1.206965 -1.123005 2.101146 0.2391086E-01 0.9316612E-01 0.1191931E-01 0.1467846E+01 -0.4390252E+01 0.2122575E-01 -0.1915997E-01 0.2065780E-02
91 0.069145 -0.075303 2.943154 0.5259659E-02 0.2156903E-01 0.5715020E-03 0.5082122E+00 -0.5847400E+01 0.4051574E-02 -0.2710890E-02 0.1340684E-02
94 0.421190 -0.823394 -1.785944 0.5384881E-02 0.2235436E-01 0.4954216E-03 0.5099697E+00 -0.1849255E+01 0.4200729E-02 -0.2812868E-02 0.1387862E-02
96 -0.214419 -0.416170 -3.042137 0.3291633E-02 0.1290497E-01 0.1503003E-03 0.3889335E+00 -0.1590172E+01 0.2359960E-02 -0.1493678E-02 0.8662816E-03
97 1.669943 0.530305 0.537124 0.7260969E-02 0.2944170E-01 0.6792564E-03 0.6372472E+00 -0.1424850E+01 0.5688685E-02 -0.4016945E-02 0.1671740E-02
101 1.857234 -1.786904 -1.762336 0.1413697E-01 0.6726601E-01 0.3365032E-02 0.8467295E+00 -0.1370686E+01 0.1358417E-01 -0.1035184E-01 0.3232329E-02
108 -2.001251 2.007863 2.040049 0.1271160E-01 0.5985331E-01 0.2136389E-02 0.7971227E+00 -0.1164870E+01 0.1196349E-01 -0.8963646E-02 0.2999841E-02
109 0.538284 1.698489 0.511870 0.7610510E-02 0.3125600E-01 0.7617798E-03 0.6491862E+00 -0.1420039E+01 0.6054791E-02 -0.4295581E-02 0.1759210E-02
110 2.072432 1.310556 -1.017269 0.2160731E-01 0.8405911E-01 0.9388644E-02 0.1374135E+01 -0.3778152E+01 0.1882271E-01 -0.1663064E-01 0.2192069E-02
118 1.301989 1.010888 -2.109289 0.2539502E-01 0.1007746E+00 0.1394886E-01 0.1500294E+01 -0.4380938E+01 0.2309541E-01 -0.2099718E-01 0.2098235E-02
120 1.374866 2.049921 -0.961639 0.2274213E-01 0.8794168E-01 0.9410331E-02 0.1430443E+01 -0.2590605E+01 0.1989843E-01 -0.1781143E-01 0.2086993E-02
121 1.764041 1.784216 1.749416 0.1236860E-01 0.6219017E-01 0.2576135E-02 0.7329800E+00 -0.1245252E+01 0.1226437E-01 -0.8981193E-02 0.3283175E-02
123 2.030833 1.987255 -1.994374 0.1244129E-01 0.5925077E-01 0.2146885E-02 0.7768932E+00 -0.1182208E+01 0.1179311E-01 -0.8773524E-02 0.3019584E-02
133 -1.268364 2.111824 1.121480 0.2593011E-01 0.1038446E+00 0.1513108E-01 0.1507428E+01 -0.5215718E+01 0.2382986E-01 -0.2169857E-01 0.2131291E-02
140 2.961858 0.070147 -0.034240 0.4854101E-02 0.1995673E-01 0.4916695E-03 0.4805132E+00 -0.6019494E+01 0.3725682E-02 -0.2462183E-02 0.1263499E-02
144 0.364142 -1.759549 -0.686041 0.7321843E-02 0.3001370E-01 0.8783048E-03 0.6338614E+00 -0.1779459E+01 0.5794973E-02 -0.4086519E-02 0.1708453E-02
147 -1.792862 -1.725820 1.818636 0.1262503E-01 0.6366626E-01 0.2702135E-02 0.7408974E+00 -0.1251491E+01 0.1257647E-01 -0.9236369E-02 0.3340098E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.798678 0.486334 -2.829377 0.1317499E+00 0.5507863E+00 0.9701589E+00 0.4267896E+01 0.1510443E-01 0.1897435E+00 -0.2417904E+00 -0.5204692E-01
61 -1.700279 0.497604 1.716744 0.4052118E-01 0.1583167E+00 0.5923984E-01 0.2080766E+01 0.1282801E-01 0.4011196E-01 -0.4064473E-01 -0.5327751E-03
64 -1.972890 0.854582 3.020455 0.1426044E+00 0.5665960E+00 0.1083149E+01 0.4733993E+01 0.3324261E-01 0.2061936E+00 -0.2707381E+00 -0.6454456E-01
71 -0.626376 -2.767783 1.854733 0.1563098E+00 0.6615834E+00 0.1405494E+01 0.4724317E+01 0.2302610E-01 0.2404943E+00 -0.3155927E+00 -0.7509845E-01
74 0.089104 -1.960291 -1.016571 0.7933138E-02 0.3118109E-01 0.1580964E-02 0.6973703E+00 0.5846050E+00 0.6102881E-02 -0.4410489E-02 0.1692392E-02
77 -0.067129 3.133896 -3.170504 0.2457746E+00 0.9005454E+00 0.3266223E+01 0.7379088E+01 0.2034761E-02 0.4269744E+00 -0.6288124E+00 -0.2018380E+00
80 -0.503385 1.690306 1.697739 0.4061683E-01 0.1609096E+00 0.6068150E-01 0.2055297E+01 0.3037186E-01 0.4059814E-01 -0.4096888E-01 -0.3707391E-03
82 0.564157 1.806248 2.763455 0.1450230E+00 0.6114272E+00 0.1188594E+01 0.4511591E+01 0.1085014E-01 0.2168424E+00 -0.2808281E+00 -0.6398563E-01
92 0.248246 -1.171618 -1.868684 0.5621547E-02 0.2284137E-01 0.7502277E-03 0.5361883E+00 0.9154930E+00 0.4317199E-02 -0.2924054E-02 0.1393145E-02
93 1.654792 -0.531737 1.665622 0.3541012E-01 0.1371003E+00 0.4222009E-01 0.1919201E+01 0.4123144E-01 0.3381351E-01 -0.3335194E-01 0.4615636E-03
98 1.908220 -3.001774 0.807328 0.1339078E+00 0.5269874E+00 0.9423973E+00 0.4583068E+01 0.2305109E-01 0.1884654E+00 -0.2451839E+00 -0.5671851E-01
99 -1.869591 -2.756232 0.618734 0.1274786E+00 0.5325157E+00 0.8954694E+00 0.4178396E+01 0.2158447E-01 0.1814635E+00 -0.2297981E+00 -0.4833458E-01
102 2.887716 -2.006051 0.785710 0.1029282E+00 0.4129426E+00 0.5308752E+00 0.3772369E+01 0.6137839E-02 0.1337309E+00 -0.1642262E+00 -0.3049528E-01
104 3.104035 -3.252869 -0.124008 0.2416077E+00 0.8787243E+00 0.3130259E+01 0.7349850E+01 0.1120168E-01 0.4155579E+00 -0.6114347E+00 -0.1958768E+00
105 -1.710584 1.661322 0.486784 0.4213255E-01 0.1654927E+00 0.6564081E-01 0.2124209E+01 0.1912704E-01 0.4222967E-01 -0.4308615E-01 -0.8564855E-03
106 -3.217136 3.157455 -0.075299 0.2425992E+00 0.8836745E+00 0.3158604E+01 0.7358733E+01 0.8590552E-02 0.4182259E+00 -0.6155333E+00 -0.1973073E+00
107 -2.766181 0.491198 -1.837885 0.7697411E-01 0.3239570E+00 0.2939696E+00 0.2962785E+01 0.9880537E-02 0.9398513E-01 -0.1069810E+00 -0.1299588E-01
111 -0.420283 0.340004 0.352869 0.1954482E+00 0.6527693E+00 0.2020730E+01 0.6948742E+01 0.3023523E-02 0.2977918E+00 -0.4323912E+00 -0.1345994E+00
113 0.846170 1.929009 -2.949108 0.1339149E+00 0.5322419E+00 0.9437343E+00 0.4538222E+01 0.3247312E-01 0.1893500E+00 -0.2456395E+00 -0.5628951E-01
114 0.446472 1.629375 -1.681755 0.4627376E-01 0.1835863E+00 0.8347671E-01 0.2238709E+01 0.1091128E-01 0.4772256E-01 -0.4954854E-01 -0.1825986E-02
115 0.836411 2.925378 -1.960422 0.1390403E+00 0.5549058E+00 0.1031061E+01 0.4634064E+01 0.3388315E-01 0.1996288E+00 -0.2605312E+00 -0.6090238E-01
116 0.571809 2.800200 1.814142 0.1396255E+00 0.5832949E+00 0.1091037E+01 0.4439490E+01 0.1293726E-01 0.2051130E+00 -0.2644022E+00 -0.5928926E-01
117 0.062968 3.197444 3.204830 0.2456010E+00 0.8908596E+00 0.3236692E+01 0.7450536E+01 0.4267544E-02 0.4250342E+00 -0.6273534E+00 -0.2023192E+00
119 1.669523 1.680003 -0.492323 0.2933120E-01 0.1181901E+00 0.2919249E-01 0.1626479E+01 0.2105359E-01 0.2770808E-01 -0.2586865E-01 0.1839434E-02
122 -0.212747 -1.314735 -3.368436 0.5470334E-02 0.2143706E-01 0.8457645E-03 0.5459310E+00 0.6803405E-01 0.4060474E-02 -0.2761684E-02 0.1298790E-02
124 2.018945 0.817129 -2.968383 0.1461864E+00 0.5804090E+00 0.1146940E+01 0.4816413E+01 0.3290852E-01 0.2132136E+00 -0.2813249E+00 -0.6811132E-01
126 1.597588 -1.737636 0.424800 0.3952436E-01 0.1539052E+00 0.5610746E-01 0.2053374E+01 0.7433411E-02 0.3881857E-01 -0.3916084E-01 -0.3422707E-03
127 -3.282897 -3.135868 0.093150 0.2464786E+00 0.9085935E+00 0.3302799E+01 0.7348672E+01 0.2006534E-02 0.4296387E+00 -0.6321290E+00 -0.2024903E+00
128 -3.235663 0.037164 -3.196550 0.2372278E+00 0.8709138E+00 0.3034654E+01 0.7193067E+01 0.2146014E-01 0.4061748E+00 -0.5946212E+00 -0.1884464E+00
129 -3.198796 -0.043330 3.242690 0.2466123E+00 0.8940365E+00 0.3263581E+01 0.7475081E+01 0.8685034E-03 0.4274642E+00 -0.6314193E+00 -0.2039551E+00
130 -1.735770 -0.562131 -1.739855 0.4536779E-01 0.1811423E+00 0.8206398E-01 0.2195361E+01 0.1257629E-01 0.4676008E-01 -0.4823458E-01 -0.1474506E-02
131 -2.979781 0.864574 2.034092 0.1461681E+00 0.5840811E+00 0.1147370E+01 0.4785136E+01 0.4323199E-01 0.2138013E+00 -0.2815824E+00 -0.6778106E-01
132 -1.983736 2.940583 0.838131 0.1182282E+00 0.4737961E+00 0.7212121E+00 0.4142126E+01 0.1038499E-01 0.1607378E+00 -0.2030266E+00 -0.4228878E-01
134 -0.842134 1.982972 3.002763 0.1414663E+00 0.5631235E+00 0.1067683E+01 0.4700000E+01 0.3247088E-01 0.2041323E+00 -0.2674837E+00 -0.6335140E-01
135 -0.573855 2.758393 -1.774455 0.1472585E+00 0.6132775E+00 0.1213738E+01 0.4614135E+01 0.1126636E-01 0.2201189E+00 -0.2869185E+00 -0.6679958E-01
136 -0.017514 2.958674 0.053318 0.5301360E-02 0.2149849E-01 0.6188151E-03 0.5166354E+00 0.8478338E+01 0.4045868E-02 -0.2717114E-02 0.1328754E-02
137 -0.841223 2.973182 1.988644 0.1577001E+00 0.6230398E+00 0.1340048E+01 0.5091168E+01 0.4283511E-01 0.2360066E+00 -0.3162533E+00 -0.8024668E-01
138 -1.807582 2.763709 -0.568140 0.1365587E+00 0.5673164E+00 0.1034251E+01 0.4398656E+01 0.1004523E-01 0.1985290E+00 -0.2552289E+00 -0.5669988E-01
141 1.934960 -0.622240 -2.830516 0.1568653E+00 0.6001820E+00 0.1306901E+01 0.5238517E+01 0.1127758E+00 0.2310330E+00 -0.3120205E+00 -0.8098749E-01
142 1.954779 -0.849321 2.978707 0.1441617E+00 0.5732058E+00 0.1113246E+01 0.4764883E+01 0.2824737E-01 0.2093368E+00 -0.2753720E+00 -0.6603530E-01
143 2.826955 -0.580704 -1.801234 0.1448487E+00 0.5999867E+00 0.1169262E+01 0.4588411E+01 0.1462700E-01 0.2147055E+00 -0.2794144E+00 -0.6470884E-01
146 -2.799648 1.775450 -0.557026 0.1916570E+00 0.7860733E+00 0.2104607E+01 0.5585019E+01 0.2002823E-01 0.3139387E+00 -0.4313590E+00 -0.1174203E+00
148 -1.778606 -1.674423 -0.476486 0.4736447E-01 0.1883403E+00 0.8889816E-01 0.2268599E+01 0.1849387E-01 0.4919291E-01 -0.5130075E-01 -0.2107831E-02
149 0.008295 -3.262296 -1.253523 0.3735830E-01 0.1109329E+00 0.6013405E-01 0.2593372E+01 0.2563527E-02 0.3047590E-01 -0.3321859E-01 -0.2742687E-02
150 0.810514 -2.975433 1.992407 0.1472690E+00 0.5857479E+00 0.1161391E+01 0.4831565E+01 0.4484131E-01 0.2155446E+00 -0.2846523E+00 -0.6910764E-01
151 0.437736 -1.707839 1.677406 0.4151162E-01 0.1635739E+00 0.6363862E-01 0.2096598E+01 0.1374887E-01 0.4155186E-01 -0.4221023E-01 -0.6583722E-03
152 0.806596 -1.965680 2.989419 0.1404615E+00 0.5631128E+00 0.1056734E+01 0.4644584E+01 0.3194304E-01 0.2028282E+00 -0.2648781E+00 -0.6204996E-01
153 1.136937 -2.295035 -2.033285 0.4612549E-01 0.1253801E+00 0.8820390E-01 0.3260517E+01 0.1542540E-01 0.3793017E-01 -0.4451532E-01 -0.6585153E-02
154 2.747801 -1.833597 -0.612711 0.1374489E+00 0.5689801E+00 0.1045482E+01 0.4433551E+01 0.1233040E-01 0.1999384E+00 -0.2576319E+00 -0.5769343E-01
155 2.948933 -0.861350 1.964332 0.1708528E+00 0.6752821E+00 0.1594464E+01 0.5368232E+01 0.4990031E-01 0.2635916E+00 -0.3583628E+00 -0.9477112E-01
156 -2.990062 1.967517 0.869754 0.1358418E+00 0.5342113E+00 0.9692546E+00 0.4630444E+01 0.2503719E-01 0.1921033E+00 -0.2506539E+00 -0.5855053E-01
157 0.283515 -0.404211 0.333795 0.1983930E+00 0.6760797E+00 0.2136194E+01 0.6878478E+01 0.1560890E-02 0.3064466E+00 -0.4438733E+00 -0.1374267E+00
158 2.980405 1.987450 -0.794770 0.1356432E+00 0.5385337E+00 0.9599800E+00 0.4582091E+01 0.3676859E-01 0.1925727E+00 -0.2505120E+00 -0.5793929E-01
159 2.790969 1.832834 0.601389 0.1369214E+00 0.5768913E+00 0.1034739E+01 0.4344817E+01 0.1710529E-01 0.2005855E+00 -0.2569482E+00 -0.5636268E-01
160 3.293671 -0.017282 -3.179572 0.2457518E+00 0.8833325E+00 0.3217025E+01 0.7521713E+01 0.2488006E-02 0.4240627E+00 -0.6272922E+00 -0.2032295E+00
161 3.194802 0.019598 3.188015 0.2458449E+00 0.8842616E+00 0.3223583E+01 0.7518557E+01 0.4618711E-02 0.4243924E+00 -0.6277195E+00 -0.2033270E+00
162 -0.590848 1.763410 -2.757571 0.1537093E+00 0.6610727E+00 0.1373702E+01 0.4597596E+01 0.2075721E-01 0.2368182E+00 -0.3083682E+00 -0.7155000E-01
163 1.688348 0.459733 -1.705214 0.3530220E-01 0.1365381E+00 0.4206779E-01 0.1917324E+01 0.3140303E-01 0.3366418E-01 -0.3319383E-01 0.4703524E-03
164 1.821418 2.802815 0.592710 0.1364061E+00 0.5757943E+00 0.1027587E+01 0.4325825E+01 0.1828527E-01 0.1997484E+00 -0.2555483E+00 -0.5579986E-01
165 -3.029167 -1.991893 -0.846852 0.1559802E+00 0.6193781E+00 0.1319113E+01 0.5028515E+01 0.6253101E-01 0.2330027E+00 -0.3111608E+00 -0.7815815E-01
166 -2.015294 -3.079777 -0.713797 0.1542840E+00 0.5802724E+00 0.1245028E+01 0.5270468E+01 0.1178472E+00 0.2241415E+00 -0.3032150E+00 -0.7907343E-01
167 -0.593781 -1.794855 2.816194 0.1374453E+00 0.5731175E+00 0.1050073E+01 0.4401351E+01 0.9962461E-02 0.2006234E+00 -0.2579674E+00 -0.5734402E-01
168 -0.080159 -3.192406 3.216783 0.2463151E+00 0.8945448E+00 0.3259032E+01 0.7455831E+01 0.2025238E-02 0.4269898E+00 -0.6303433E+00 -0.2033536E+00
169 0.287560 0.319832 -0.393695 0.2005550E+00 0.6981984E+00 0.2225525E+01 0.6781984E+01 0.4813141E-02 0.3136652E+00 -0.4527807E+00 -0.1391156E+00
170 1.990070 2.958251 -0.819097 0.1335620E+00 0.5282218E+00 0.9231218E+00 0.4552692E+01 0.4280046E-01 0.1882383E+00 -0.2444211E+00 -0.5618281E-01
171 3.007794 0.834612 -1.952960 0.1380999E+00 0.5634827E+00 0.1036094E+01 0.4512198E+01 0.2683643E-01 0.1998532E+00 -0.2588357E+00 -0.5898251E-01
172 1.741397 -2.842387 -0.644016 0.2052399E+00 0.8002797E+00 0.2327780E+01 0.6149043E+01 0.4567353E-02 0.3384197E+00 -0.4767695E+00 -0.1383498E+00
173 2.788027 0.567787 1.814668 0.1389328E+00 0.5824777E+00 0.1082609E+01 0.4409015E+01 0.1466562E-01 0.2040860E+00 -0.2625526E+00 -0.5846657E-01
174 3.197796 3.212309 0.086691 0.2362747E+00 0.8295401E+00 0.2907835E+01 0.7501323E+01 0.6818531E-04 0.3975337E+00 -0.5876824E+00 -0.1901487E+00
175 -0.473176 -0.388339 -0.377989 0.2075044E+00 0.7715367E+00 0.2521358E+01 0.6495841E+01 0.3423709E-01 0.3374136E+00 -0.4819430E+00 -0.1445294E+00
176 1.802486 0.551451 2.753949 0.1334084E+00 0.5618199E+00 0.9908445E+00 0.4272230E+01 0.1196142E-01 0.1936460E+00 -0.2468369E+00 -0.5319099E-01
177 -2.813545 -1.781726 0.599049 0.1367966E+00 0.5754064E+00 0.1046920E+01 0.4349413E+01 0.1017209E-01 0.2001794E+00 -0.2565072E+00 -0.5632779E-01
178 -2.986531 -0.937056 -2.036325 0.1312412E+00 0.5102260E+00 0.8972257E+00 0.4577563E+01 0.2362907E-01 0.1823540E+00 -0.2371515E+00 -0.5479749E-01
179 -2.788981 -0.551198 1.847977 0.1453191E+00 0.6087467E+00 0.1189070E+01 0.4546890E+01 0.1021212E-01 0.2167871E+00 -0.2813876E+00 -0.6460045E-01
180 -2.103418 -0.907355 -3.220549 0.2356043E+00 0.9047066E+00 0.3086736E+01 0.6845587E+01 0.1894721E-01 0.4088364E+00 -0.5914962E+00 -0.1826598E+00
181 -1.814571 -0.556513 2.829989 0.1464684E+00 0.6172255E+00 0.1214603E+01 0.4543695E+01 0.1316565E-01 0.2197244E+00 -0.2851425E+00 -0.6541806E-01
182 -0.788767 -3.419437 -1.287136 0.3120546E+00 -0.1612755E+01 0.5475001E+01 -0.6134264E+01 0.2005846E-02 0.1434185E+00 -0.6900258E+00 -0.5466073E+00
183 1.147426 -1.773871 -2.609221 0.3070957E+00 -0.1538184E+01 0.5226231E+01 -0.6262211E+01 0.3247881E-02 0.1449874E+00 -0.6745210E+00 -0.5295335E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 151 1 13 2.448546 2.449632 27
2 167 1 24 1.947742 1.948102 23
3 71 1 26 1.895734 1.896219 27
4 152 1 33 1.947527 1.948179 26
5 150 1 39 1.929555 1.930204 24
6 168 1 41 1.733820 1.733822 20
7 157 2 13 1.567046 1.567084 21
8 175 2 14 1.545362 1.545466 21
9 169 2 15 1.561852 1.561888 21
10 111 2 16 1.573646 1.573653 22
11 114 3 15 2.402133 2.403455 27
12 162 3 23 1.900059 1.900473 26
13 135 3 25 1.920643 1.921139 25
14 113 3 34 1.967531 1.968162 24
15 115 3 40 1.952831 1.953461 26
16 77 3 43 1.734567 1.734571 21
17 80 4 16 2.455996 2.457150 32
18 82 4 22 1.926120 1.926568 29
19 116 4 27 1.941093 1.941539 24
20 134 4 35 1.945235 1.945824 24
21 137 4 38 1.904365 1.904943 27
22 117 4 44 1.734954 1.734959 25
23 126 5 13 2.470340 2.471340 29
24 154 5 18 1.947688 1.948017 23
25 172 5 28 1.802170 1.802290 22
26 102 5 29 2.073939 2.074490 26
27 98 5 39 1.967317 1.967934 25
28 104 5 45 1.741258 1.741278 23
29 119 6 15 2.578416 2.579406 32
30 159 6 20 1.924003 1.924560 23
31 164 6 27 1.925555 1.926138 23
32 158 6 31 1.938291 1.939048 23
33 170 6 40 1.945091 1.945874 23
34 174 6 46 1.723080 1.723090 21
35 105 7 16 2.444585 2.445547 27
36 146 7 19 1.821173 1.821523 22
37 138 7 25 1.949857 1.950220 27
38 156 7 32 1.962252 1.962811 23
39 132 7 38 2.018283 2.018922 25
40 106 7 47 1.739665 1.739678 23
41 148 8 14 2.388899 2.390482 27
42 177 8 17 1.948295 1.948741 23
43 99 8 26 1.977241 1.977668 25
44 165 8 30 1.906512 1.907157 23
45 166 8 37 1.919462 1.920768 23
46 127 8 48 1.733124 1.733131 21
47 130 9 14 2.400868 2.402497 27
48 107 9 19 2.181061 2.181425 25
49 57 9 23 1.960999 1.961409 25
50 178 9 30 1.975219 1.975833 23
51 180 9 36 1.749904 1.749918 22
52 128 9 49 1.748173 1.748197 24
53 61 10 16 2.461612 2.462653 29
54 179 10 17 1.925775 1.926194 23
55 181 10 24 1.921817 1.922244 23
56 131 10 32 1.932606 1.933260 24
57 64 10 35 1.942509 1.943136 27
58 129 10 50 1.733405 1.733407 20
59 93 11 13 2.517933 2.518964 29
60 173 11 20 1.942318 1.942749 23
61 176 11 22 1.959131 1.959516 23
62 155 11 29 1.872313 1.872804 23
63 142 11 33 1.937524 1.938069 23
64 161 11 51 1.734719 1.734723 23
65 163 12 15 2.517385 2.518336 29
66 143 12 18 1.927346 1.927819 23
67 141 12 21 1.911380 1.912651 27
68 171 12 31 1.953325 1.953895 23
69 124 12 34 1.932706 1.933323 26
70 160 12 42 1.734895 1.734897 20
71 92 14 21 3.283373 3.344595 37
72 74 14 28 3.085754 3.088223 33
73 122 21 36 3.167872 3.171358 35
74 183 21 52 1.006526 1.006623 18
75 136 25 27 3.270294 3.277290 35
76 153 28 52 1.691691 1.697129 26
77 149 28 53 1.760904 1.762031 24
78 182 37 53 1.003125 1.003253 20

Timing

Factor
Cpu 56677.67
System 434.47
Elapsed 58118.72


Report data Creative Commons License
This HTML file Creative Commons License