GENERAL INFO

Title: /AsMoW As01Mo05W06O39-3H-iso-15410
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115945
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo5O39W6
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: -4
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 0.54
System 0.04
Elapsed 0.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 0.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.78
System 0.06
Elapsed 2.08

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -364.6556 eV
Kinetic Energy 409.3127 eV
Coulomb (Steric+OrbInt) Energy -105.6410 eV
XC Energy -366.9106 eV
Solvation -18.6948 eV
Total Bonding Energy -446.5892 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075421
Orthogonalized Fragments: 0.00040833752399
SCF: 0.00025729376821

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
-1.71367915 -2.61163474 -2.67435766 4.11211881

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.92335447 0.16217801 -9.44491232 8.23477333 15.10136760 0.68858114

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.441057 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.058 41.222 224.703 314.983
Internal Energy (kcal.mol-1): 0.889 0.889 139.161 140.939
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.374 225.336
G (kJ.mol-1 // kcal.mol-1) -42890.1 // -10251

QTAIM

Geometry in the CP search

Atom x y z
W 0.127736 -2.602581 2.495569
W 0.102613 2.524752 -2.490605
W -0.092535 2.545559 2.523763
W 2.566781 2.516118 -0.085039
W -2.561798 -0.084729 -2.566986
W 2.546811 -0.172419 2.563373
As -0.068886 -0.040315 -0.033725
Mo 2.536655 -2.582564 -0.021962
Mo -2.623337 2.511008 0.182086
Mo -2.679486 -2.486765 -0.093991
Mo -2.512998 0.082547 2.648612
Mo 2.624484 0.115547 -2.601916
O 0.944863 -1.006806 0.945303
O -1.073656 -0.972382 -1.012358
O 0.961143 0.947721 -0.976122
O -0.983092 0.966629 1.006237
O -3.048914 -1.116269 1.214702
O 3.105407 -1.127697 -1.128273
O -3.012891 1.124062 -1.127595
O 2.985914 1.174961 1.199221
O 1.383689 -1.258731 -3.083509
O 1.111760 1.169594 2.986849
O -1.134101 1.073464 -3.029232
O -1.165889 -1.146662 3.059929
O -1.162509 2.945596 -1.175162
O -1.191042 -2.951327 1.180134
O 1.119845 3.026216 1.108193
O 1.237586 -3.071396 -1.155813
O 3.403167 -1.487038 1.579752
O -3.519648 -1.498281 -1.471346
O 3.443729 1.520731 -1.469775
O -3.460075 1.524068 1.550554
O 1.439725 -1.484365 3.441401
O 1.538117 1.463726 -3.411502
O -1.547692 1.580196 3.422377
O -1.891867 -1.615056 -3.533797
O -1.609567 -3.536984 -1.383753
O -1.527984 3.424723 1.482498
O 1.532404 -3.425664 1.549909
O 1.533573 3.380529 -1.532574
O -0.211029 -3.788487 3.712554
O 3.884783 -0.098125 -3.755907
O -0.203601 3.696722 -3.728321
O 0.222845 3.772795 3.705640
O 3.791366 -3.757488 -0.222810
O 3.745799 3.739962 0.240215
O -3.792952 3.717830 -0.193097
O -3.895044 -3.647683 0.279618
O -3.790156 0.370986 -3.700186
O -3.718431 -0.202699 3.844246
O 3.701152 0.186363 3.804068
H -1.588417 -2.358278 -2.949734
H -0.634635 -3.400377 -1.242193
H 1.186485 -1.972238 -2.397220

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 10
3,-1 83

CP type: (3,-3) Atom

CP # x y z rho
1 0.127736 -2.602581 2.495569 0.4361414E+07
2 0.102613 2.524752 -2.490605 0.4361414E+07
3 -0.092535 2.545559 2.523763 0.4361414E+07
4 2.566781 2.516118 -0.085039 0.4361414E+07
5 -2.561798 -0.084729 -2.566986 0.4361414E+07
6 2.546811 -0.172419 2.563373 0.4361414E+07
7 -0.068886 -0.040315 -0.033725 0.4276081E+05
8 2.536655 -2.582564 -0.021962 0.1240648E+06
9 -2.623337 2.511008 0.182086 0.1240649E+06
10 -2.679486 -2.486765 -0.093991 0.1240649E+06
11 -2.512998 0.082547 2.648612 0.1240648E+06
12 2.624484 0.115547 -2.601916 0.1240649E+06
13 0.944863 -1.006806 0.945303 0.3190179E+03
14 -1.073656 -0.972382 -1.012358 0.3190832E+03
15 0.961143 0.947721 -0.976122 0.3190112E+03
16 -0.983092 0.966629 1.006237 0.3190061E+03
17 -3.048914 -1.116269 1.214702 0.3190159E+03
18 3.105407 -1.127697 -1.128273 0.3189966E+03
19 -3.012891 1.124062 -1.127595 0.3189395E+03
20 2.985914 1.174961 1.199221 0.3188645E+03
21 1.383689 -1.258731 -3.083509 0.3188281E+03
22 1.111760 1.169594 2.986849 0.3188942E+03
23 -1.134101 1.073464 -3.029232 0.3188771E+03
24 -1.165889 -1.146662 3.059929 0.3190041E+03
25 -1.162509 2.945596 -1.175162 0.3189511E+03
26 -1.191042 -2.951327 1.180134 0.3189338E+03
27 1.119845 3.026216 1.108193 0.3188736E+03
28 1.237586 -3.071396 -1.155813 0.3192871E+03
29 3.403167 -1.487038 1.579752 0.3190650E+03
30 -3.519648 -1.498281 -1.471346 0.3190682E+03
31 3.443729 1.520731 -1.469775 0.3190353E+03
32 -3.460075 1.524068 1.550554 0.3191290E+03
33 1.439725 -1.484365 3.441401 0.3189570E+03
34 1.538117 1.463726 -3.411502 0.3190569E+03
35 -1.547692 1.580196 3.422377 0.3190445E+03
36 -1.891867 -1.615056 -3.533797 0.3187486E+03
37 -1.609567 -3.536984 -1.383753 0.3188026E+03
38 -1.527984 3.424723 1.482498 0.3190513E+03
39 1.532404 -3.425664 1.549909 0.3190238E+03
40 1.533573 3.380529 -1.532574 0.3189750E+03
41 -0.211029 -3.788487 3.712554 0.3193600E+03
42 3.884783 -0.098125 -3.755907 0.3194952E+03
43 -0.203601 3.696722 -3.728321 0.3193671E+03
44 0.222845 3.772795 3.705640 0.3193602E+03
45 3.791366 -3.757488 -0.222810 0.3194606E+03
46 3.745799 3.739962 0.240215 0.3193681E+03
47 -3.792952 3.717830 -0.193097 0.3195056E+03
48 -3.895044 -3.647683 0.279618 0.3195062E+03
49 -3.790156 0.370986 -3.700186 0.3193637E+03
50 -3.718431 -0.202699 3.844246 0.3195068E+03
51 3.701152 0.186363 3.804068 0.3193554E+03
52 -1.588417 -2.358278 -2.949734 0.4460602E+00
53 -0.634635 -3.400377 -1.242193 0.4452151E+00
54 1.186485 -1.972238 -2.397220 0.4287899E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.695388 0.575874 -0.473634 0.9658427E-02 0.3731244E-01 0.1176810E-02 0.8089783E+00 -0.1516837E+01 0.7476446E-02 -0.5624783E-02 0.1851664E-02
60 -2.928835 -0.172051 -0.128753 0.5549572E-02 0.2301201E-01 0.5856928E-03 0.5209041E+00 -0.2726266E+01 0.4334796E-02 -0.2916588E-02 0.1418207E-02
61 -2.938014 0.204413 0.244389 0.5483134E-02 0.2287414E-01 0.5470263E-03 0.5136293E+00 -0.2120815E+01 0.4301891E-02 -0.2885247E-02 0.1416644E-02
62 -2.196106 1.077950 1.419147 0.2596796E-01 0.1018044E+00 0.1376299E-01 0.1541380E+01 -0.3411251E+01 0.2350570E-01 -0.2156030E-01 0.1945398E-02
66 0.338306 -1.582892 -1.638657 0.5748543E-02 0.2269652E-01 0.5220739E-03 0.5600801E+00 -0.1905929E+01 0.4312415E-02 -0.2950699E-02 0.1361716E-02
71 -0.544441 0.532136 -1.665338 0.9465574E-02 0.3700013E-01 0.1120712E-02 0.7888387E+00 -0.1476060E+01 0.7382818E-02 -0.5515605E-02 0.1867213E-02
73 -2.209031 -2.192703 -2.038280 0.1093212E-01 0.4876426E-01 0.1567227E-02 0.7609429E+00 -0.1256098E+01 0.9673493E-02 -0.7155922E-02 0.2517571E-02
74 -1.718419 -0.527398 0.565504 0.8875470E-02 0.3361747E-01 0.9556848E-03 0.7798908E+00 -0.1517210E+01 0.6695326E-02 -0.4986285E-02 0.1709041E-02
77 -0.168483 -2.281642 -1.107811 0.7056893E-02 0.2772793E-01 0.7770265E-03 0.6452355E+00 -0.1848124E+01 0.5366782E-02 -0.3801581E-02 0.1565201E-02
78 -2.273472 -1.258467 -1.171322 0.2900121E-01 0.1201213E+00 0.2105697E-01 0.1570436E+01 -0.8228744E+01 0.2788033E-01 -0.2573034E-01 0.2149992E-02
81 -1.783400 -1.709966 1.791051 0.1207897E-01 0.6036966E-01 0.2433470E-02 0.7258461E+00 -0.1255182E+01 0.1188740E-01 -0.8682395E-02 0.3205010E-02
84 -1.367814 1.110152 2.195905 0.2817398E-01 0.1134200E+00 0.1765375E-01 0.1584907E+01 -0.4168700E+01 0.2639335E-01 -0.2443168E-01 0.1961663E-02
88 -1.749318 1.685016 -1.756490 0.1203040E-01 0.5961414E-01 0.2383933E-02 0.7301250E+00 -0.1264748E+01 0.1174926E-01 -0.8594992E-02 0.3154271E-02
89 -0.625945 -1.635944 0.510618 0.9296452E-02 0.3537918E-01 0.1084480E-02 0.8005605E+00 -0.1550815E+01 0.7076662E-02 -0.5308529E-02 0.1768133E-02
90 -1.339607 2.164645 1.141415 0.2828359E-01 0.1146276E+00 0.1858168E-01 0.1578391E+01 -0.5328557E+01 0.2664324E-01 -0.2462957E-01 0.2013667E-02
92 -0.544472 -0.560851 1.690930 0.8424645E-02 0.3278165E-01 0.8474675E-03 0.7332212E+00 -0.1431569E+01 0.6465118E-02 -0.4734822E-02 0.1730296E-02
97 -1.523559 -2.025654 -1.938158 0.1080601E-01 0.4786832E-01 0.1558920E-02 0.7603387E+00 -0.1281378E+01 0.9494559E-02 -0.7022038E-02 0.2472521E-02
100 1.650873 0.506635 0.543242 0.8026333E-02 0.3163195E-01 0.7683749E-03 0.7009427E+00 -0.1404180E+01 0.6195832E-02 -0.4483677E-02 0.1712155E-02
103 -0.585752 1.621395 -0.514911 0.9149053E-02 0.3522177E-01 0.1032210E-02 0.7830009E+00 -0.1494610E+01 0.7019406E-02 -0.5233370E-02 0.1786036E-02
105 0.066480 -2.935018 0.050750 0.4734468E-02 0.1865356E-01 0.4078392E-03 0.4931398E+00 -0.3431950E+01 0.3492211E-02 -0.2321032E-02 0.1171180E-02
106 1.231256 -1.191203 2.161948 0.2783945E-01 0.1112478E+00 0.1755799E-01 0.1584004E+01 -0.5468081E+01 0.2588367E-01 -0.2395540E-01 0.1928277E-02
108 -0.245283 2.900630 0.186895 0.5589102E-02 0.2341937E-01 0.5439669E-03 0.5179342E+00 -0.1856338E+01 0.4408633E-02 -0.2962422E-02 0.1446211E-02
109 1.715475 1.768980 1.738942 0.1240650E-01 0.6221027E-01 0.2589020E-02 0.7364894E+00 -0.1259728E+01 0.1227743E-01 -0.9002289E-02 0.3275139E-02
111 -0.312869 -1.281067 -2.684576 0.3600292E-02 0.1418884E-01 0.1568406E-03 0.4107358E+00 -0.1381109E+01 0.2607634E-02 -0.1668058E-02 0.9395754E-03
112 -0.189303 0.167965 2.911621 0.5515348E-02 0.2279378E-01 0.6056454E-03 0.5204972E+00 -0.3696838E+01 0.4293300E-02 -0.2888156E-02 0.1405144E-02
117 0.526951 0.472628 1.662639 0.8652657E-02 0.3406518E-01 0.9077825E-03 0.7377087E+00 -0.1424633E+01 0.6724622E-02 -0.4932947E-02 0.1791674E-02
119 0.499874 -0.754611 -1.755544 0.5702970E-02 0.2224291E-01 0.4697492E-03 0.5639708E+00 -0.1716121E+01 0.4229833E-02 -0.2898938E-02 0.1330894E-02
128 0.135782 2.880819 -0.177622 0.5768422E-02 0.2363221E-01 0.6706508E-03 0.5410081E+00 -0.4679196E+01 0.4471420E-02 -0.3034786E-02 0.1436634E-02
129 0.406816 -1.752924 -0.704614 0.6899715E-02 0.2642010E-01 0.6894152E-03 0.6522249E+00 -0.1814839E+01 0.5121343E-02 -0.3637662E-02 0.1483681E-02
130 0.131009 -0.150769 2.947208 0.5469685E-02 0.2245929E-01 0.5586548E-03 0.5209799E+00 -0.2521831E+01 0.4230750E-02 -0.2846677E-02 0.1384073E-02
134 0.497635 1.665009 0.504665 0.8581606E-02 0.3379559E-01 0.8806638E-03 0.7334448E+00 -0.1409460E+01 0.6665398E-02 -0.4881899E-02 0.1783499E-02
137 2.161302 -1.458771 0.999642 0.2503052E-01 0.9637498E-01 0.1093303E-01 0.1531436E+01 -0.2300206E+01 0.2221217E-01 -0.2033059E-01 0.1881578E-02
148 1.434267 -2.194316 0.982659 0.2655971E-01 0.1040480E+00 0.1288685E-01 0.1565855E+01 -0.2364714E+01 0.2412983E-01 -0.2224767E-01 0.1882163E-02
150 1.699389 -0.537072 -0.541362 0.7855161E-02 0.3062636E-01 0.7269250E-03 0.6984085E+00 -0.1413247E+01 0.5995632E-02 -0.4334673E-02 0.1660959E-02
152 1.424925 1.007667 -2.153885 0.2739643E-01 0.1099804E+00 0.1590111E-01 0.1559988E+01 -0.3318939E+01 0.2547874E-01 -0.2346238E-01 0.2016364E-02
156 1.349546 2.138876 -1.102499 0.2877623E-01 0.1139458E+00 0.1776820E-01 0.1634198E+01 -0.3951550E+01 0.2674972E-01 -0.2501298E-01 0.1736734E-02
157 2.960464 0.150885 -0.103792 0.5226239E-02 0.2143372E-01 0.5467562E-03 0.5060161E+00 -0.3977424E+01 0.4024196E-02 -0.2689961E-02 0.1334235E-02
159 1.933480 -1.787543 -1.722848 0.1451523E-01 0.6862873E-01 0.3683916E-02 0.8672557E+00 -0.1425492E+01 0.1391807E-01 -0.1067895E-01 0.3239117E-02
167 2.171862 1.037980 -1.395231 0.2562404E-01 0.1007132E+00 0.1303128E-01 0.1523840E+01 -0.3008071E+01 0.2318015E-01 -0.2118200E-01 0.1998152E-02
168 2.957928 -0.155097 0.203129 0.5185932E-02 0.2129356E-01 0.5046896E-03 0.5028166E+00 -0.2598903E+01 0.3995041E-02 -0.2666693E-02 0.1328348E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.077800 -2.370424 -0.145239 0.4042962E-02 0.1614238E-01 0.1181057E-03 0.4380044E+00 -0.3795897E+00 0.2984998E-02 -0.1934401E-02 0.1050597E-02
70 -2.368615 0.031438 0.082442 0.4858331E-02 0.1992118E-01 0.1954451E-03 0.4820700E+00 -0.3905281E+00 0.3720338E-02 -0.2460381E-02 0.1259956E-02
85 -1.161382 -1.079484 1.163185 0.5272267E-02 0.2037644E-01 0.1511961E-03 0.5401078E+00 -0.2037051E+00 0.3854635E-02 -0.2615160E-02 0.1239475E-02
87 -1.146796 1.106331 -1.115035 0.5590717E-02 0.2171465E-01 0.1728106E-03 0.5588640E+00 -0.2810193E+00 0.4124756E-02 -0.2820849E-02 0.1303907E-02
94 -1.904241 -1.982788 -1.896526 0.1024440E-01 0.4630361E-01 0.8560501E-03 0.7191328E+00 -0.6214195E+00 0.9104703E-02 -0.6633504E-02 0.2471199E-02
114 0.015257 -0.055479 2.320730 0.4666311E-02 0.1911257E-01 0.1671208E-03 0.4698041E+00 -0.3244885E+00 0.3559560E-02 -0.2340978E-02 0.1218582E-02
118 -0.042405 2.281899 0.014063 0.4861818E-02 0.1988650E-01 0.1827423E-03 0.4834884E+00 -0.3712232E+00 0.3715037E-02 -0.2458449E-02 0.1256588E-02
123 1.019142 -1.136040 -1.212108 0.4324440E-02 0.1672397E-01 0.1292523E-03 0.4729591E+00 -0.5060951E+00 0.3116901E-02 -0.2052810E-02 0.1064091E-02
135 1.093083 1.077510 1.080701 0.4926062E-02 0.1939380E-01 0.1367573E-03 0.5067377E+00 -0.1691260E+00 0.3641783E-02 -0.2435115E-02 0.1206668E-02
164 2.314491 -0.009220 0.020885 0.4338644E-02 0.1768424E-01 0.1398667E-03 0.4497282E+00 -0.2865278E+00 0.3278753E-02 -0.2136445E-02 0.1142307E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.769419 1.705874 0.582515 0.4450629E-01 0.1859397E+00 0.8188959E-01 0.2071461E+01 0.1212582E-01 0.4703857E-01 -0.4759221E-01 -0.5536420E-03
58 -1.852129 2.723175 -0.527820 0.1026099E+00 0.4274348E+00 0.5447111E+00 0.3625702E+01 0.7492952E-02 0.1358121E+00 -0.1647655E+00 -0.2895341E-01
59 -3.050289 -0.830104 -1.975733 0.1163190E+00 0.4433318E+00 0.6700716E+00 0.4308262E+01 0.2908885E-02 0.1534715E+00 -0.1961101E+00 -0.4263858E-01
63 -3.158030 -0.068768 3.287794 0.2369281E+00 0.8521418E+00 0.2977857E+01 0.7336051E+01 0.1415655E-02 0.4024968E+00 -0.5919582E+00 -0.1894614E+00
64 -1.717601 0.515563 1.792503 0.4317707E-01 0.1783309E+00 0.7542924E-01 0.2053408E+01 0.1834890E-01 0.4497957E-01 -0.4537641E-01 -0.3968440E-03
65 -3.226418 0.160706 -3.179826 0.2470987E+00 0.9189296E+00 0.3339368E+01 0.7296505E+01 0.3740659E-02 0.4325289E+00 -0.6353253E+00 -0.2027965E+00
67 -1.841748 -1.692202 -0.538623 0.4529290E-01 0.1863207E+00 0.8405508E-01 0.2128476E+01 0.1807301E-01 0.4757759E-01 -0.4857499E-01 -0.9974091E-03
68 -3.103537 -1.951875 -0.825145 0.1524534E+00 0.6004027E+00 0.1227577E+01 0.4993428E+01 0.8710367E-01 0.2249866E+00 -0.2998726E+00 -0.7488594E-01
69 -2.989993 0.837997 2.058506 0.1052131E+00 0.4085733E+00 0.5370941E+00 0.3954817E+01 0.2558886E-01 0.1354219E+00 -0.1687005E+00 -0.3327859E-01
72 -3.048047 1.976442 0.907111 0.1565781E+00 0.6070765E+00 0.1285753E+01 0.5163229E+01 0.7004848E-01 0.2317825E+00 -0.3117960E+00 -0.8001342E-01
75 -2.853418 -1.760965 0.600017 0.1347050E+00 0.5603741E+00 0.9851663E+00 0.4352859E+01 0.1732867E-01 0.1950303E+00 -0.2499670E+00 -0.5493673E-01
76 -1.892979 -2.714198 0.573825 0.1098856E+00 0.4571067E+00 0.6327813E+00 0.3800407E+01 0.1406274E-01 0.1485674E+00 -0.1828582E+00 -0.3429076E-01
79 -3.248409 3.156497 -0.018044 0.2366485E+00 0.8546529E+00 0.2978227E+01 0.7300116E+01 0.1146037E-02 0.4024032E+00 -0.5911432E+00 -0.1887400E+00
80 -2.778463 -0.548535 1.886187 0.1308743E+00 0.5429068E+00 0.9257617E+00 0.4281984E+01 0.2523134E-02 0.1873477E+00 -0.2389688E+00 -0.5162103E-01
82 -2.787738 0.556779 -1.795826 0.1422581E+00 0.6040233E+00 0.1150759E+01 0.4422705E+01 0.4836903E-02 0.2119796E+00 -0.2729534E+00 -0.6097376E-01
83 -2.936672 -0.024086 0.017573 0.5579073E-02 0.2247046E-01 0.6994921E-03 0.5381929E+00 0.2359805E+01 0.4248970E-02 -0.2880325E-02 0.1368645E-02
86 -2.090305 -3.023436 -0.759459 0.1276739E+00 0.4587493E+00 0.7791639E+00 0.4862665E+01 0.1139080E+00 0.1694059E+00 -0.2241245E+00 -0.5471858E-01
91 -1.627645 -2.742502 -2.380070 0.2567976E-01 0.8017650E-01 0.2423205E-01 0.1921104E+01 0.3265194E-01 0.1978056E-01 -0.1951699E-01 0.2635655E-03
93 0.252105 -1.164119 -1.917332 0.6221290E-02 0.2461532E-01 0.9251803E-03 0.5891264E+00 0.3535793E+00 0.4706783E-02 -0.3259737E-02 0.1447046E-02
95 -2.199302 -0.911425 -3.051562 0.1500715E+00 0.5722089E+00 0.1185272E+01 0.5103745E+01 0.1255070E+00 0.2170518E+00 -0.2910515E+00 -0.7399962E-01
96 -2.030217 2.974986 0.867049 0.1392738E+00 0.5427591E+00 0.9989876E+00 0.4751036E+01 0.5340912E-01 0.1979044E+00 -0.2601189E+00 -0.6221458E-01
98 -0.248398 -1.410934 -3.241336 0.4213004E-02 0.1604386E-01 0.4428549E-03 0.4720167E+00 0.7201566E-01 0.2989517E-02 -0.1968069E-02 0.1021448E-02
99 -1.796945 -0.572025 2.846764 0.1571224E+00 0.6588270E+00 0.1383651E+01 0.4785256E+01 0.3497727E-01 0.2411652E+00 -0.3176236E+00 -0.7645842E-01
101 -1.780222 -0.515546 -1.746014 0.5494003E-01 0.2213097E+00 0.1279523E+00 0.2472260E+01 0.1814821E-01 0.5968226E-01 -0.6403708E-01 -0.4354820E-02
102 -1.797165 0.535425 -2.797130 0.1565536E+00 0.6527261E+00 0.1390285E+01 0.4800878E+01 0.1551045E-01 0.2393568E+00 -0.3155320E+00 -0.7617526E-01
104 -1.992148 0.874195 3.035494 0.1350023E+00 0.5277777E+00 0.9347826E+00 0.4638714E+01 0.5477108E-01 0.1899717E+00 -0.2479989E+00 -0.5802726E-01
107 0.823411 -1.995999 2.979875 0.1347374E+00 0.5283250E+00 0.9449329E+00 0.4618760E+01 0.2892541E-01 0.1897294E+00 -0.2473776E+00 -0.5764818E-01
110 -0.854242 2.992938 1.960094 0.1308301E+00 0.5140656E+00 0.8892010E+00 0.4519679E+01 0.2800566E-01 0.1824864E+00 -0.2364564E+00 -0.5397001E-01
113 -0.558330 -0.487316 -0.505938 0.1919847E+00 0.5279094E+00 0.1446663E+01 0.8339973E+01 0.1944266E-01 0.2714328E+00 -0.4108883E+00 -0.1394555E+00
115 1.708178 -0.577853 1.718317 0.4370064E-01 0.1751404E+00 0.7266208E-01 0.2133241E+01 0.2189461E-01 0.4475742E-01 -0.4572974E-01 -0.9723257E-03
116 -0.508004 0.444757 0.466860 0.1801873E+00 0.4828048E+00 0.1240945E+01 0.8204430E+01 0.6223281E-02 0.2455149E+00 -0.3703286E+00 -0.1248137E+00
120 0.126330 -1.985685 -1.050386 0.7497607E-02 0.2863416E-01 0.1316971E-02 0.6911938E+00 0.6088231E+00 0.5597017E-02 -0.4035493E-02 0.1561524E-02
121 -0.528924 1.719069 1.726983 0.5055083E-01 0.2041070E+00 0.1042037E+00 0.2333292E+01 0.1434883E-01 0.5386122E-01 -0.5669569E-01 -0.2834467E-02
122 -0.552335 1.750940 -2.762079 0.1257553E+00 0.5282544E+00 0.8692203E+00 0.4117628E+01 0.1296923E-01 0.1786739E+00 -0.2252841E+00 -0.4661027E-01
124 -0.578800 -2.770101 1.791386 0.1567655E+00 0.6566309E+00 0.1392461E+01 0.4783099E+01 0.2102836E-01 0.2403023E+00 -0.3164468E+00 -0.7614454E-01
125 -0.553887 -1.827171 2.779869 0.1121223E+00 0.4678662E+00 0.6732315E+00 0.3839824E+01 0.1795193E-01 0.1528329E+00 -0.1886992E+00 -0.3586632E-01
126 -0.575259 2.732514 -1.783573 0.1660500E+00 0.6970982E+00 0.1576728E+01 0.4958886E+01 0.2316186E-01 0.2602176E+00 -0.3461607E+00 -0.8594309E-01
127 0.054696 2.888635 -0.100845 0.5773652E-02 0.2324846E-01 0.7378207E-03 0.5507696E+00 0.4005030E+01 0.4408266E-02 -0.3004417E-02 0.1403849E-02
131 -0.071301 0.050630 2.927964 0.5528788E-02 0.2228778E-01 0.6800272E-03 0.5344778E+00 0.3679463E+01 0.4210976E-02 -0.2850008E-02 0.1360968E-02
132 0.016292 -3.273562 -1.215239 0.2623327E-01 0.8644420E-01 0.2863198E-01 0.1846282E+01 0.7509359E-02 0.2105738E-01 -0.2050371E-01 0.5536680E-03
133 -0.054875 -3.243982 3.153970 0.2469411E+00 0.9086597E+00 0.3309277E+01 0.7371131E+01 0.3289090E-02 0.4305203E+00 -0.6338758E+00 -0.2033554E+00
136 0.523832 -1.765677 1.684929 0.4997886E-01 0.2020741E+00 0.1014268E+00 0.2312489E+01 0.1267692E-01 0.5314961E-01 -0.5578069E-01 -0.2631079E-02
138 0.865978 2.962181 -1.970014 0.1503015E+00 0.5908316E+00 0.1204080E+01 0.4955511E+01 0.4959468E-01 0.2204666E+00 -0.2932253E+00 -0.7275871E-01
139 0.553340 2.786015 1.766056 0.1453542E+00 0.6102564E+00 0.1193261E+01 0.4537466E+01 0.8783313E-02 0.2170851E+00 -0.2816062E+00 -0.6452104E-01
140 0.077150 3.209468 3.163209 0.2469656E+00 0.9082051E+00 0.3307495E+01 0.7376043E+01 0.2694610E-02 0.4304908E+00 -0.6339304E+00 -0.2034396E+00
141 -0.062008 3.158660 -3.160396 0.2475337E+00 0.9139910E+00 0.3334050E+01 0.7357468E+01 0.4895879E-02 0.4325260E+00 -0.6365542E+00 -0.2040282E+00
142 0.520815 1.696998 -1.697930 0.5288712E-01 0.2125918E+00 0.1152827E+00 0.2415368E+01 0.1154531E-01 0.5682727E-01 -0.6050659E-01 -0.3679322E-02
143 0.417386 -0.506143 0.438348 0.1816515E+00 0.4857360E+00 0.1265368E+01 0.8265664E+01 0.1063801E-02 0.2482448E+00 -0.3750556E+00 -0.1268108E+00
144 0.425488 0.436488 -0.487002 0.1809516E+00 0.4846273E+00 0.1255447E+01 0.8231444E+01 0.4318844E-02 0.2469871E+00 -0.3728175E+00 -0.1258303E+00
145 0.878716 -3.025307 1.979778 0.1666419E+00 0.6520988E+00 0.1498238E+01 0.5332615E+01 0.6490485E-01 0.2535745E+00 -0.3441242E+00 -0.9054976E-01
146 0.551567 1.806761 2.755002 0.1606230E+00 0.6742499E+00 0.1475570E+01 0.4850709E+01 0.1702391E-01 0.2486496E+00 -0.3287367E+00 -0.8008710E-01
147 0.860030 1.949422 -2.960735 0.1215191E+00 0.4769852E+00 0.7538442E+00 0.4307077E+01 0.2227564E-01 0.1650980E+00 -0.2109497E+00 -0.4585172E-01
149 1.709241 -1.762098 0.454758 0.4043121E-01 0.1654193E+00 0.6453517E-01 0.1984060E+01 0.7485576E-02 0.4124496E-01 -0.4113510E-01 0.1098637E-03
151 1.760630 0.525738 -1.758775 0.3742048E-01 0.1552077E+00 0.5367298E-01 0.1858727E+01 0.3071110E-01 0.3788832E-01 -0.3697470E-01 0.9136138E-03
153 2.000386 -3.002536 0.805748 0.1044238E+00 0.4029064E+00 0.5288880E+00 0.3960421E+01 0.1839131E-01 0.1336377E+00 -0.1665488E+00 -0.3291109E-01
154 1.839683 -2.836660 -0.622103 0.1976264E+00 0.7551659E+00 0.2101394E+01 0.6118509E+01 0.3430454E-02 0.3183814E+00 -0.4479713E+00 -0.1295899E+00
155 1.725582 1.697262 -0.520923 0.4495640E-01 0.1790059E+00 0.7736575E-01 0.2188089E+01 0.1257770E-01 0.4615436E-01 -0.4755723E-01 -0.1402877E-02
158 1.222752 -2.322582 -1.977750 0.4976200E-01 0.1296540E+00 0.1038212E+00 0.3578138E+01 0.1169821E-01 0.4093899E-01 -0.4946448E-01 -0.8525494E-02
160 2.763482 0.543201 1.836089 0.1301622E+00 0.5472299E+00 0.9420976E+00 0.4209704E+01 0.1353740E-01 0.1871915E+00 -0.2375755E+00 -0.5038400E-01
161 1.945209 -0.869526 3.013199 0.1481555E+00 0.5804445E+00 0.1164968E+01 0.4924726E+01 0.3902695E-01 0.2158462E+00 -0.2865812E+00 -0.7073504E-01
162 1.970765 -0.620280 -2.824272 0.1468767E+00 0.5551252E+00 0.1107466E+01 0.5075478E+01 0.1170422E+00 0.2099178E+00 -0.2810543E+00 -0.7113648E-01
163 2.005188 2.957000 -0.850462 0.1311094E+00 0.5162859E+00 0.8946626E+00 0.4516266E+01 0.2524627E-01 0.1832012E+00 -0.2373309E+00 -0.5412969E-01
165 1.782716 0.537114 2.772475 0.1171146E+00 0.4942376E+00 0.7465567E+00 0.3908672E+01 0.1735986E-01 0.1628651E+00 -0.2021709E+00 -0.3930573E-01
166 2.038123 0.828897 -3.009512 0.1455532E+00 0.5708772E+00 0.1108249E+01 0.4861534E+01 0.5881199E-01 0.2107853E+00 -0.2788513E+00 -0.6806601E-01
169 2.990796 -0.876364 2.025760 0.1808060E+00 0.7052870E+00 0.1783402E+01 0.5648529E+01 0.5819547E-01 0.2835409E+00 -0.3907601E+00 -0.1072192E+00
170 2.856980 -0.541146 -1.822249 0.1182340E+00 0.4772722E+00 0.7201863E+00 0.4112294E+01 0.1583844E-01 0.1613238E+00 -0.2033296E+00 -0.4200580E-01
171 2.960444 0.043146 0.006560 0.5236671E-02 0.2101704E-01 0.6059486E-03 0.5177663E+00 0.3947335E+01 0.3956254E-02 -0.2658247E-02 0.1298007E-02
172 3.171486 0.021096 3.234805 0.2473730E+00 0.9003821E+00 0.3294055E+01 0.7460593E+01 0.4339204E-02 0.4299547E+00 -0.6348139E+00 -0.2048592E+00
173 3.037100 0.852349 -1.991409 0.1217954E+00 0.4875522E+00 0.7635578E+00 0.4229704E+01 0.2744833E-01 0.1671838E+00 -0.2124795E+00 -0.4529571E-01
174 3.207476 -3.211407 -0.128275 0.2316333E+00 0.8345850E+00 0.2838272E+01 0.7213472E+01 0.9158570E-02 0.3899415E+00 -0.5712367E+00 -0.1812952E+00
175 2.970530 -1.997931 0.816703 0.8635730E-01 0.3417444E+00 0.3526526E+00 0.3402072E+01 0.3143432E-02 0.1054007E+00 -0.1253653E+00 -0.1996460E-01
176 3.016112 1.974392 -0.823667 0.1523431E+00 0.6019495E+00 0.1247405E+01 0.4974594E+01 0.4207476E-01 0.2250939E+00 -0.2997003E+00 -0.7460648E-01
177 3.204894 3.178610 0.090290 0.2487066E+00 0.9055642E+00 0.3333065E+01 0.7484674E+01 0.1635121E-02 0.4333379E+00 -0.6402847E+00 -0.2069468E+00
178 -3.329136 -3.107993 0.104766 0.2365734E+00 0.8600842E+00 0.2993368E+01 0.7250178E+01 0.1708236E-02 0.4031709E+00 -0.5913207E+00 -0.1881498E+00
179 -2.810727 1.774703 -0.508519 0.1290417E+00 0.5415766E+00 0.9047613E+00 0.4192791E+01 0.1481300E-01 0.1848760E+00 -0.2343579E+00 -0.4948186E-01
180 -0.865390 2.021760 2.983058 0.1359476E+00 0.5341545E+00 0.9686102E+00 0.4636947E+01 0.3359409E-01 0.1922277E+00 -0.2509167E+00 -0.5868905E-01
181 -0.853304 -3.428888 -1.271913 0.3225807E+00 -0.1675407E+01 0.5811192E+01 -0.6240557E+01 0.4429495E-02 0.1564103E+00 -0.7316723E+00 -0.5752620E+00
182 1.793304 2.771187 0.550467 0.1385930E+00 0.5827251E+00 0.1075699E+01 0.4389197E+01 0.7750343E-02 0.2036915E+00 -0.2617017E+00 -0.5801020E-01
183 2.819924 -1.809707 -0.608271 0.1414452E+00 0.5779150E+00 0.1078543E+01 0.4578567E+01 0.1589536E-01 0.2065701E+00 -0.2686614E+00 -0.6209135E-01
184 3.298789 0.001530 -3.219204 0.2367902E+00 0.8407714E+00 0.2943581E+01 0.7428047E+01 0.1007509E-02 0.4003490E+00 -0.5905051E+00 -0.1901561E+00
185 2.774029 1.797083 0.600142 0.1528785E+00 0.6478082E+00 0.1339949E+01 0.4649550E+01 0.1461244E-01 0.2334687E+00 -0.3049854E+00 -0.7151667E-01
186 -1.655651 -2.189673 -3.079240 0.3219809E+00 -0.1651902E+01 0.5789274E+01 -0.6309751E+01 0.1601651E-02 0.1589785E+00 -0.7309326E+00 -0.5719541E+00
187 1.231291 -1.810488 -2.549715 0.3050248E+00 -0.1504271E+01 0.5114317E+01 -0.6331583E+01 0.4700925E-02 0.1461389E+00 -0.6683455E+00 -0.5222066E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 136 1 13 2.370131 2.371870 30
2 125 1 24 2.027724 2.028046 29
3 124 1 26 1.895037 1.895545 28
4 107 1 33 1.966296 1.966955 28
5 145 1 39 1.882772 1.883310 26
6 133 1 41 1.732682 1.732687 22
7 143 2 13 1.708885 1.708899 22
8 113 2 14 1.684053 1.684096 22
9 144 2 15 1.710347 1.710359 22
10 116 2 16 1.712084 1.712088 22
11 142 3 15 2.348991 2.350572 30
12 122 3 23 1.981367 1.981688 27
13 126 3 25 1.872974 1.873409 28
14 147 3 34 2.008606 2.009296 26
15 138 3 40 1.922973 1.923585 29
16 141 3 43 1.731826 1.731836 25
17 121 4 16 2.364106 2.365847 31
18 146 4 22 1.886281 1.886672 26
19 139 4 27 1.924768 1.925158 29
20 180 4 35 1.963903 1.964509 27
21 110 4 38 1.979312 1.979988 27
22 140 4 44 1.732745 1.732753 24
23 149 5 13 2.439757 2.441271 29
24 183 5 18 1.914169 1.914702 27
25 154 5 28 1.792249 1.792422 24
26 175 5 29 2.125208 2.126057 29
27 153 5 39 2.046977 2.047753 25
28 174 5 45 1.730631 1.730660 24
29 155 6 15 2.414947 2.416820 29
30 185 6 20 1.903601 1.904010 30
31 182 6 27 1.943611 1.944032 29
32 176 6 31 1.917636 1.918279 27
33 163 6 40 1.977393 1.978055 26
34 177 6 46 1.730222 1.730229 24
35 57 7 16 2.398902 2.400645 30
36 179 7 19 1.946955 1.947548 28
37 58 7 25 2.040835 2.041329 27
38 72 7 32 1.883317 1.883946 26
39 96 7 38 1.930219 1.930975 28
40 79 7 47 1.721970 1.721992 23
41 67 8 14 2.390700 2.392865 30
42 75 8 17 1.930651 1.931382 27
43 76 8 26 2.013623 2.014260 26
44 68 8 30 1.892110 1.892855 28
45 86 8 37 1.977669 1.979178 26
46 178 8 48 1.721888 1.721908 23
47 101 9 14 2.327953 2.329919 30
48 82 9 19 1.933004 1.933449 27
49 102 9 23 1.895627 1.896023 29
50 59 9 30 2.028801 2.029352 27
51 95 9 36 1.930138 1.931586 26
52 65 9 49 1.732248 1.732253 22
53 64 10 16 2.412386 2.413886 32
54 80 10 17 1.944341 1.944913 26
55 99 10 24 1.869449 1.870005 28
56 69 10 32 2.044669 2.045442 27
57 104 10 35 1.942545 1.943353 27
58 63 10 50 1.721620 1.721635 25
59 115 11 13 2.424992 2.426788 31
60 160 11 20 1.967017 1.967420 25
61 165 11 22 2.009901 2.010293 27
62 169 11 29 1.851777 1.852219 22
63 161 11 33 1.928153 1.928785 25
64 172 11 51 1.732210 1.732215 22
65 151 12 15 2.470308 2.471756 29
66 170 12 18 1.987100 1.987847 26
67 162 12 21 1.913150 1.914686 26
68 173 12 31 1.981779 1.982653 27
69 166 12 34 1.911337 1.912093 25
70 184 12 42 1.722122 1.722134 23
71 93 14 21 3.226485 3.261636 35
72 120 14 28 3.125424 3.130213 35
73 83 17 19 3.241410 3.249483 35
74 171 18 20 3.276238 3.282795 35
75 98 21 36 3.325506 3.330396 35
76 187 21 54 1.009443 1.009548 20
77 131 22 24 3.249318 3.259311 35
78 127 25 27 3.229450 3.244795 35
79 132 28 53 1.902866 1.904038 27
80 158 28 54 1.658870 1.662419 23
81 186 36 52 0.992769 0.992902 22
82 91 37 52 1.960125 1.971918 27
83 181 37 53 0.994583 0.994730 23

Timing

Factor
Cpu 261740.58
System 483.47
Elapsed 263531.48


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