GENERAL INFO

Title: /AsTaW As01Ta05W07O40-1H-iso-163446
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114923
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta5W7
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: -7
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 0.77
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.07
Elapsed 1.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.24

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -394.3101 eV
Kinetic Energy 430.1572 eV
Coulomb (Steric+OrbInt) Energy -32.0825 eV
XC Energy -427.9911 eV
Solvation -58.1325 eV
Total Bonding Energy -482.3589 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063774
Orthogonalized Fragments: 0.00045011214535
SCF: 0.00032355189334

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
-17.12951206 -1.77370052 -2.80959349 17.44878255

Quadrupole moment

XX YY ZZ XY XZ YZ
6.94844998 -51.56459813 -7.93494255 17.78582058 -26.33507801 -24.73427056

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.917929 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.764 42.009 237.058 328.830
Internal Energy (kcal.mol-1): 0.889 0.889 128.993 130.771
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 227.930 233.892
G (kJ.mol-1 // kcal.mol-1) -46401.1 // -11090.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.116732 -2.560634 2.558177
W -0.090708 -2.548887 -2.572391
W 0.180943 2.554170 -2.625365
W 2.571791 -2.556346 0.108096
W -2.479547 2.527807 0.102148
W -2.572261 -2.543271 -0.126136
W -2.555078 0.123217 2.570314
Ta -0.027997 2.603238 2.614437
Ta 2.633588 2.599139 -0.081990
Ta -2.563796 -0.117101 -2.607232
Ta 2.605705 -0.057153 2.606071
Ta 2.636674 0.128285 -2.586040
O 0.973819 -0.943000 0.984924
O -0.985829 -0.973654 -1.001370
O 1.001470 0.986587 -1.008582
O -0.990594 1.014782 0.933785
O -3.008685 -1.136806 1.132768
O 3.058957 -1.250274 -1.170064
O -3.036803 1.203652 -1.114892
O 3.147303 1.201753 1.218567
O 1.138734 -1.213686 -3.043995
O 1.207799 1.203622 3.176969
O -1.137063 1.200650 -3.016190
O -1.191610 -1.163980 3.012607
O -1.154467 3.005709 -1.125257
O -1.165006 -2.974014 1.137176
O 1.186990 3.110172 1.192740
O 1.103763 -3.007065 -1.119167
O 3.421293 -1.618077 1.507958
O -3.469895 -1.550707 -1.496654
O 3.500590 1.542468 -1.568898
O -3.425069 1.500512 1.483963
O 1.457592 -1.583277 3.445672
O 1.503305 1.555928 -3.529687
O -1.581224 1.482806 3.434623
O -1.514739 -1.593672 -3.466988
O -1.534832 -3.424319 -1.500217
O -1.605611 3.428753 1.488670
O 1.457490 -3.448771 1.501975
O 1.475254 3.452075 -1.580450
O -0.269151 -3.794576 3.730023
O 0.234144 -3.825331 -3.719673
O -0.239598 3.791729 -3.783477
O 0.171402 3.877702 3.850112
O 3.703819 -3.845951 -0.211759
O 3.845684 3.888727 0.174488
O -3.813871 3.845683 -0.230443
O -3.760138 -3.767404 0.245459
O -3.813274 0.231824 -3.830045
O -3.808203 -0.225187 3.731034
O 3.862944 0.124755 3.862445
O 3.839981 -0.238040 -3.851489
As 0.010847 0.013696 -0.036808
H -4.403461 3.675742 -0.993643

Total CPs

Type CP Number
3,-3 54
3,+3 11
3,+1 36
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.116732 -2.560634 2.558177 0.4361414E+07
2 -0.090708 -2.548887 -2.572391 0.4361414E+07
3 0.180943 2.554170 -2.625365 0.4361414E+07
4 2.571791 -2.556346 0.108096 0.4361414E+07
5 -2.479547 2.527807 0.102148 0.4361413E+07
6 -2.572261 -2.543271 -0.126136 0.4361414E+07
7 -2.555078 0.123217 2.570314 0.4361414E+07
8 -0.027997 2.603238 2.614437 0.3882647E+07
9 2.633588 2.599139 -0.081990 0.3882647E+07
10 -2.563796 -0.117101 -2.607232 0.3882646E+07
11 2.605705 -0.057153 2.606071 0.3882646E+07
12 2.636674 0.128285 -2.586040 0.3882646E+07
13 0.973819 -0.943000 0.984924 0.3190379E+03
14 -0.985829 -0.973654 -1.001370 0.3190114E+03
15 1.001470 0.986587 -1.008582 0.3190287E+03
16 -0.990594 1.014782 0.933785 0.3190057E+03
17 -3.008685 -1.136806 1.132768 0.3188632E+03
18 3.058957 -1.250274 -1.170064 0.3188483E+03
19 -3.036803 1.203652 -1.114892 0.3189345E+03
20 3.147303 1.201753 1.218567 0.3188087E+03
21 1.138734 -1.213686 -3.043995 0.3188806E+03
22 1.207799 1.203622 3.176969 0.3188129E+03
23 -1.137063 1.200650 -3.016190 0.3188402E+03
24 -1.191610 -1.163980 3.012607 0.3188526E+03
25 -1.154467 3.005709 -1.125257 0.3189275E+03
26 -1.165006 -2.974014 1.137176 0.3188658E+03
27 1.186990 3.110172 1.192740 0.3188154E+03
28 1.103763 -3.007065 -1.119167 0.3188597E+03
29 3.421293 -1.618077 1.507958 0.3189335E+03
30 -3.469895 -1.550707 -1.496654 0.3189218E+03
31 3.500590 1.542468 -1.568898 0.3188720E+03
32 -3.425069 1.500512 1.483963 0.3189477E+03
33 1.457592 -1.583277 3.445672 0.3189440E+03
34 1.503305 1.555928 -3.529687 0.3189201E+03
35 -1.581224 1.482806 3.434623 0.3189390E+03
36 -1.514739 -1.593672 -3.466988 0.3189102E+03
37 -1.534832 -3.424319 -1.500217 0.3189380E+03
38 -1.605611 3.428753 1.488670 0.3189949E+03
39 1.457490 -3.448771 1.501975 0.3189309E+03
40 1.475254 3.452075 -1.580450 0.3189345E+03
41 -0.269151 -3.794576 3.730023 0.3192813E+03
42 0.234144 -3.825331 -3.719673 0.3192715E+03
43 -0.239598 3.791729 -3.783477 0.3192763E+03
44 0.171402 3.877702 3.850112 0.3191356E+03
45 3.703819 -3.845951 -0.211759 0.3192766E+03
46 3.845684 3.888727 0.174488 0.3191228E+03
47 -3.813871 3.845683 -0.230443 0.3187077E+03
48 -3.760138 -3.767404 0.245459 0.3192765E+03
49 -3.813274 0.231824 -3.830045 0.3191561E+03
50 -3.808203 -0.225187 3.731034 0.3192898E+03
51 3.862944 0.124755 3.862445 0.3191312E+03
52 3.839981 -0.238040 -3.851489 0.3191443E+03
53 0.010847 0.013696 -0.036808 0.4276084E+05
54 -4.403461 3.675742 -0.993643 0.4580013E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.317084 -0.007020 -0.046137 0.4712154E-02 0.1944887E-01 0.1710920E-03 0.4692648E+00 -0.3409052E+00 0.3621756E-02 -0.2381295E-02 0.1240461E-02
60 -1.104853 -1.069644 1.111996 0.5045117E-02 0.1970446E-01 0.1418370E-03 0.5189999E+00 -0.6401129E-01 0.3710186E-02 -0.2494256E-02 0.1215930E-02
68 0.082637 2.355591 -0.024381 0.4413337E-02 0.1791440E-01 0.1475400E-03 0.4567614E+00 -0.4057044E+00 0.3326676E-02 -0.2174751E-02 0.1151925E-02
83 1.140806 1.127842 1.155503 0.4543312E-02 0.1593488E-01 0.9478246E-04 0.5389543E+00 -0.2047584E+00 0.3013653E-02 -0.2043587E-02 0.9700660E-03
91 -1.118607 1.105263 -1.148243 0.5292301E-02 0.2051355E-01 0.1538519E-03 0.5399000E+00 -0.3091480E+00 0.3880394E-02 -0.2632401E-02 0.1247993E-02
92 0.023053 0.001866 -2.366352 0.4543692E-02 0.1818516E-01 0.1605897E-03 0.4723285E+00 -0.3009327E+00 0.3388751E-02 -0.2231211E-02 0.1157540E-02
102 -0.010473 0.071654 2.359137 0.3966130E-02 0.1560081E-01 0.1087859E-03 0.4389458E+00 -0.2172732E+00 0.2885464E-02 -0.1870727E-02 0.1014738E-02
105 -0.008257 -2.255242 0.018897 0.4941251E-02 0.2034262E-01 0.1824019E-03 0.4855878E+00 -0.3561566E+00 0.3802026E-02 -0.2518396E-02 0.1283630E-02
109 1.158409 -1.089528 -1.136861 0.5083652E-02 0.1931802E-01 0.1356664E-03 0.5361383E+00 -0.4399853E-01 0.3651218E-02 -0.2472930E-02 0.1178288E-02
125 2.422370 0.021366 -0.008662 0.3888594E-02 0.1518662E-01 0.1098924E-03 0.4363212E+00 -0.2102908E+00 0.2807197E-02 -0.1817739E-02 0.9894582E-03
160 1.930154 -1.943137 1.953439 0.1187464E-01 0.5366813E-01 0.1354141E-02 0.7935924E+00 -0.8787518E+00 0.1071930E-01 -0.8021562E-02 0.2697735E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.572055 -0.501912 1.656338 0.8034246E-02 0.3106933E-01 0.7622071E-03 0.7148087E+00 -0.1433423E+01 0.6103581E-02 -0.4439830E-02 0.1663752E-02
57 -2.958592 -0.184888 -0.221790 0.5525024E-02 0.2261456E-01 0.5259570E-03 0.5261571E+00 -0.2010772E+01 0.4264877E-02 -0.2876114E-02 0.1388763E-02
58 0.530590 -1.646529 -0.523806 0.9062932E-02 0.3497841E-01 0.1011784E-02 0.7761177E+00 -0.1488048E+01 0.6960875E-02 -0.5177148E-02 0.1783727E-02
61 1.733576 0.588522 0.544336 0.7415504E-02 0.2713710E-01 0.5840373E-03 0.7160625E+00 -0.1438902E+01 0.5332510E-02 -0.3880746E-02 0.1451764E-02
64 -1.671270 -0.505585 0.506123 0.8662286E-02 0.3371714E-01 0.9102356E-03 0.7467066E+00 -0.1449843E+01 0.6668556E-02 -0.4907829E-02 0.1760728E-02
69 -1.165314 -2.174965 -1.310511 0.2833585E-01 0.1148285E+00 0.1896574E-01 0.1580485E+01 -0.6367152E+01 0.2669996E-01 -0.2469278E-01 0.2007177E-02
71 -2.170114 1.065000 1.373596 0.2915499E-01 0.1148503E+00 0.1700985E-01 0.1657050E+01 -0.2976641E+01 0.2707142E-01 -0.2543026E-01 0.1641163E-02
75 -2.199594 -1.068726 -1.412443 0.2645572E-01 0.1016835E+00 0.1326781E-01 0.1591826E+01 -0.2911162E+01 0.2369151E-01 -0.2196215E-01 0.1729358E-02
76 -1.767567 -1.737323 1.746255 0.1254990E-01 0.6311105E-01 0.2642154E-02 0.7400168E+00 -0.1242888E+01 0.1246448E-01 -0.9151190E-02 0.3313286E-02
79 -0.489092 1.672209 -0.593363 0.9083508E-02 0.3603369E-01 0.1050435E-02 0.7562414E+00 -0.1461149E+01 0.7141038E-02 -0.5273654E-02 0.1867384E-02
80 -1.392600 -1.093551 -2.210892 0.2664927E-01 0.1028658E+00 0.1383580E-01 0.1592763E+01 -0.3146262E+01 0.2397099E-01 -0.2222554E-01 0.1745450E-02
84 1.696659 -0.553959 -0.581579 0.7991919E-02 0.3006439E-01 0.7367339E-03 0.7322273E+00 -0.1469837E+01 0.5927980E-02 -0.4339863E-02 0.1588117E-02
86 -1.681280 0.517513 -0.594567 0.8684316E-02 0.3405508E-01 0.9178863E-03 0.7424330E+00 -0.1435825E+01 0.6729331E-02 -0.4944892E-02 0.1784440E-02
87 -0.539111 0.544259 -1.681019 0.8915953E-02 0.3393329E-01 0.9574185E-03 0.7785146E+00 -0.1495344E+01 0.6756280E-02 -0.5029238E-02 0.1727042E-02
88 -1.756778 1.757412 -1.752848 0.1210809E-01 0.5897627E-01 0.2337370E-02 0.7459825E+00 -0.1267447E+01 0.1166251E-01 -0.8580961E-02 0.3081553E-02
90 0.562628 -0.535801 -1.695955 0.8541027E-02 0.3243860E-01 0.8704407E-03 0.7581140E+00 -0.1488481E+01 0.6431107E-02 -0.4752563E-02 0.1678544E-02
95 -0.241747 -2.923236 -0.206527 0.6016447E-02 0.2522472E-01 0.6632742E-03 0.5436929E+00 -0.2084353E+01 0.4775558E-02 -0.3244935E-02 0.1530623E-02
98 -0.946317 2.196786 1.512363 0.2450473E-01 0.9647666E-01 0.9094490E-02 0.1476638E+01 -0.1735357E+01 0.2201532E-01 -0.1991148E-01 0.2103841E-02
100 3.002273 0.060869 -0.069431 0.4399282E-02 0.1678442E-01 0.3372673E-03 0.4849270E+00 -0.4629533E+01 0.3136538E-02 -0.2076970E-02 0.1059568E-02
101 -0.531315 -1.640270 0.521787 0.8769309E-02 0.3423226E-01 0.9521977E-03 0.7506772E+00 -0.1467178E+01 0.6776101E-02 -0.4994136E-02 0.1781964E-02
108 0.078374 -0.060608 3.000987 0.4697077E-02 0.1830560E-01 0.4116720E-03 0.4959166E+00 -0.6398467E+01 0.3429186E-02 -0.2281971E-02 0.1147215E-02
113 0.569042 1.717592 0.528401 0.7736212E-02 0.2846946E-01 0.6564008E-03 0.7324554E+00 -0.1462851E+01 0.5613768E-02 -0.4110172E-02 0.1503596E-02
115 1.456822 -0.986797 2.193453 0.2478100E-01 0.9489682E-01 0.1031638E-01 0.1529536E+01 -0.2176106E+01 0.2186397E-01 -0.2000374E-01 0.1860232E-02
118 0.535734 0.613120 1.723588 0.7009181E-02 0.2556175E-01 0.5045375E-03 0.6920456E+00 -0.1409102E+01 0.4997371E-02 -0.3604304E-02 0.1393067E-02
121 0.177633 -2.934422 0.214430 0.6018176E-02 0.2515096E-01 0.6640786E-03 0.5455485E+00 -0.2111709E+01 0.4763538E-02 -0.3239336E-02 0.1524202E-02
126 -0.990088 1.488773 2.162928 0.2383462E-01 0.8961509E-01 0.9173778E-02 0.1517909E+01 -0.2157191E+01 0.2060366E-01 -0.1880356E-01 0.1800109E-02
127 0.184994 0.160347 -2.938370 0.5113796E-02 0.2030182E-01 0.4479694E-03 0.5152096E+00 -0.2463333E+01 0.3819456E-02 -0.2563459E-02 0.1255998E-02
128 0.213040 3.000343 -0.183808 0.5155880E-02 0.2066678E-01 0.4404208E-03 0.5130721E+00 -0.2016419E+01 0.3886277E-02 -0.2605860E-02 0.1280417E-02
134 1.760803 -1.777578 -1.767302 0.1183241E-01 0.5793926E-01 0.2238882E-02 0.7307387E+00 -0.1259244E+01 0.1142065E-01 -0.8356477E-02 0.3064169E-02
141 1.817323 1.802482 1.828288 0.1087920E-01 0.4779907E-01 0.1530927E-02 0.7700553E+00 -0.1255577E+01 0.9500176E-02 -0.7050584E-02 0.2449592E-02
144 1.496207 2.189503 -1.006291 0.2508087E-01 0.9665955E-01 0.1046263E-01 0.1532050E+01 -0.2093334E+01 0.2228022E-01 -0.2039556E-01 0.1884662E-02
145 1.285085 -2.167664 1.144578 0.2652765E-01 0.1050562E+00 0.1549528E-01 0.1547709E+01 -0.4931458E+01 0.2428423E-01 -0.2230440E-01 0.1979832E-02
147 1.432171 1.068737 -2.236871 0.2489444E-01 0.9448873E-01 0.1088504E-01 0.1547879E+01 -0.2508572E+01 0.2184217E-01 -0.2006216E-01 0.1780014E-02
150 1.990092 -2.013660 2.016317 0.1189210E-01 0.5415096E-01 0.1632606E-02 0.7884453E+00 -0.1091434E+01 0.1080412E-01 -0.8070502E-02 0.2733619E-02
153 2.180343 -1.003837 1.469647 0.2479366E-01 0.9482769E-01 0.1049119E-01 0.1531954E+01 -0.2259965E+01 0.2185760E-01 -0.2000828E-01 0.1849323E-02
158 2.214157 1.441482 -1.057753 0.2493565E-01 0.9313850E-01 0.1117218E-01 0.1574653E+01 -0.2968943E+01 0.2163395E-01 -0.1998328E-01 0.1650673E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.962560 1.968963 0.837016 0.1366131E+00 0.5284074E+00 0.9545020E+00 0.4725689E+01 0.2882283E-01 0.1921133E+00 -0.2521247E+00 -0.6001141E-01
62 -3.034903 -2.003165 -0.856658 0.1538629E+00 0.6011018E+00 0.1251974E+01 0.5064713E+01 0.3169374E-01 0.2270340E+00 -0.3037925E+00 -0.7675852E-01
63 -3.029813 -0.874152 -2.010883 0.1139650E+00 0.4685736E+00 0.7025725E+00 0.3939624E+01 0.9227851E-02 0.1550124E+00 -0.1928814E+00 -0.3786902E-01
65 -2.779365 -0.546555 1.803211 0.1317790E+00 0.5542478E+00 0.9570552E+00 0.4242804E+01 0.7985990E-02 0.1903565E+00 -0.2421510E+00 -0.5179454E-01
66 -1.739233 0.559974 1.716321 0.4279657E-01 0.1719492E+00 0.6953965E-01 0.2098430E+01 0.2267456E-01 0.4369252E-01 -0.4439772E-01 -0.7052051E-03
67 -3.235739 0.069699 -3.264853 0.2167804E+00 0.8146331E+00 0.2540469E+01 0.6617354E+01 0.3123256E-02 0.3603853E+00 -0.5171124E+00 -0.1567270E+00
70 -2.761852 1.812792 -0.547022 0.1631514E+00 0.6976163E+00 0.1534430E+01 0.4811880E+01 0.3170209E-01 0.2561379E+00 -0.3378718E+00 -0.8173388E-01
72 -2.804299 0.580513 -1.817870 0.1055844E+00 0.4520189E+00 0.6268249E+00 0.3595749E+01 0.6010408E-02 0.1430593E+00 -0.1731138E+00 -0.3005452E-01
73 -2.787911 -1.791620 0.544292 0.1414003E+00 0.5873127E+00 0.1106881E+01 0.4502924E+01 0.1225342E-01 0.2080781E+00 -0.2693281E+00 -0.6124995E-01
74 -2.008673 -2.995097 -0.857106 0.1467164E+00 0.5723821E+00 0.1130154E+01 0.4913509E+01 0.4295564E-01 0.2125805E+00 -0.2820655E+00 -0.6948501E-01
77 -1.742969 -1.722230 -0.554171 0.4624878E-01 0.1887413E+00 0.8529973E-01 0.2175605E+01 0.1376143E-01 0.4856631E-01 -0.4994731E-01 -0.1380998E-02
78 -3.196935 3.210986 -0.094506 0.1579287E+00 0.5996135E+00 0.1322676E+01 0.5302862E+01 0.1153731E+00 0.2324217E+00 -0.3149401E+00 -0.8251836E-01
81 -1.999622 -0.898053 -3.049425 0.1205943E+00 0.4927304E+00 0.7899962E+00 0.4116694E+01 0.1823405E-01 0.1666393E+00 -0.2100959E+00 -0.4345665E-01
82 -1.734603 -0.531156 -1.763454 0.4424640E-01 0.1912903E+00 0.8809320E-01 0.1993962E+01 0.1364395E-01 0.4777444E-01 -0.4772632E-01 0.4812299E-04
85 -1.826017 -0.563465 2.788497 0.1449104E+00 0.6051926E+00 0.1173194E+01 0.4552171E+01 0.1299644E-01 0.2156546E+00 -0.2800111E+00 -0.6435646E-01
89 -2.024230 0.850298 3.016853 0.1670601E+00 0.6540032E+00 0.1498566E+01 0.5339343E+01 0.4076803E-01 0.2544983E+00 -0.3454959E+00 -0.9099754E-01
93 -1.702289 1.738523 0.506726 0.6103342E-01 0.2457619E+00 0.1595474E+00 0.2652843E+01 0.2165427E-01 0.6812563E-01 -0.7481079E-01 -0.6685161E-02
94 -1.819957 -2.756296 0.546162 0.1404395E+00 0.5893324E+00 0.1101548E+01 0.4436786E+01 0.1134664E-01 0.2071696E+00 -0.2670062E+00 -0.5983654E-01
96 -0.031608 -2.923717 0.005723 0.6122618E-02 0.2448349E-01 0.8725912E-03 0.5767244E+00 0.1614892E+01 0.4668925E-02 -0.3216977E-02 0.1451948E-02
97 -1.766030 2.764315 -0.556452 0.1688256E+00 0.7023446E+00 0.1613484E+01 0.5059724E+01 0.2076065E-01 0.2651270E+00 -0.3546679E+00 -0.8954085E-01
99 -2.000316 2.992073 0.846195 0.1724386E+00 0.6934793E+00 0.1633010E+01 0.5308483E+01 0.2035003E-01 0.2689683E+00 -0.3645668E+00 -0.9559851E-01
103 -1.804254 0.582203 -2.812004 0.1235027E+00 0.5335580E+00 0.8813715E+00 0.3955719E+01 0.1511678E-01 0.1768682E+00 -0.2203469E+00 -0.4347873E-01
104 0.618413 2.863124 1.854735 0.1407261E+00 0.5913022E+00 0.1129615E+01 0.4437054E+01 0.1607593E-01 0.2078687E+00 -0.2679118E+00 -0.6004315E-01
106 -0.529772 -1.725727 -1.751490 0.4634719E-01 0.1878922E+00 0.8519146E-01 0.2193193E+01 0.1329575E-01 0.4848552E-01 -0.4999800E-01 -0.1512475E-02
107 -0.850016 -2.030319 -3.031812 0.1469345E+00 0.5712680E+00 0.1127898E+01 0.4935295E+01 0.2494149E-01 0.2126853E+00 -0.2825537E+00 -0.6986833E-01
110 -0.578790 -1.816426 2.782821 0.1307042E+00 0.5464277E+00 0.9396824E+00 0.4245184E+01 0.1017741E-01 0.1877248E+00 -0.2388428E+00 -0.5111794E-01
111 -0.524048 2.776634 -1.832962 0.1043034E+00 0.4281937E+00 0.5644215E+00 0.3719380E+01 0.1334471E-01 0.1377246E+00 -0.1684007E+00 -0.3067616E-01
112 -0.858118 3.031605 2.020306 0.9216758E-01 0.3883605E+00 0.4547163E+00 0.3336889E+01 0.4847266E-02 0.1187232E+00 -0.1403564E+00 -0.2163313E-01
114 -0.846556 2.005898 3.033151 0.9843591E-01 0.4103111E+00 0.5174678E+00 0.3524432E+01 0.1266841E-01 0.1286399E+00 -0.1547021E+00 -0.2606215E-01
116 1.750874 -0.483605 1.755706 0.3847675E-01 0.1639558E+00 0.6280035E-01 0.1843106E+01 0.9925917E-02 0.3991712E-01 -0.3884531E-01 0.1071817E-02
117 -0.473277 0.495975 0.426625 0.1785308E+00 0.4707074E+00 0.1204401E+01 0.8286745E+01 0.1267136E-01 0.2409776E+00 -0.3642783E+00 -0.1233007E+00
119 -0.495985 1.771511 1.737810 0.3538888E-01 0.1487497E+00 0.5068134E-01 0.1767130E+01 0.2196806E-01 0.3574412E-01 -0.3430081E-01 0.1443307E-02
120 -0.521104 1.830361 -2.818555 0.1449089E+00 0.6034407E+00 0.1166490E+01 0.4565310E+01 0.1188141E-01 0.2153607E+00 -0.2798612E+00 -0.6450051E-01
122 -0.564759 -2.763603 1.799660 0.1339907E+00 0.5645816E+00 0.9966676E+00 0.4282303E+01 0.8030612E-02 0.1948348E+00 -0.2485243E+00 -0.5368944E-01
123 -0.091066 -3.227418 3.191409 0.2390792E+00 0.8742835E+00 0.3073647E+01 0.7258784E+01 0.4277131E-02 0.4101404E+00 -0.6017099E+00 -0.1915695E+00
124 -0.855179 -2.994475 -1.993125 0.1241306E+00 0.4881703E+00 0.7876737E+00 0.4360203E+01 0.2681954E-01 0.1700501E+00 -0.2180577E+00 -0.4800755E-01
129 -0.045641 3.222855 -3.250876 0.2381369E+00 0.8748382E+00 0.3058047E+01 0.7206591E+01 0.7155788E-02 0.4084980E+00 -0.5982866E+00 -0.1897885E+00
130 0.533505 -1.715782 1.734769 0.4450088E-01 0.1800345E+00 0.7715053E-01 0.2138972E+01 0.2442303E-01 0.4605112E-01 -0.4709360E-01 -0.1042489E-02
131 0.078990 3.288884 3.278999 0.2150132E+00 0.7966220E+00 0.2469627E+01 0.6675278E+01 0.1992886E-02 0.3543401E+00 -0.5095246E+00 -0.1551846E+00
132 0.473783 -0.448478 0.455729 0.1858797E+00 0.5010028E+00 0.1337855E+01 0.8327081E+01 0.2821675E-02 0.2573292E+00 -0.3894078E+00 -0.1320785E+00
133 0.486989 0.482656 -0.507004 0.1874116E+00 0.5124787E+00 0.1378219E+01 0.8252737E+01 0.5202953E-02 0.2616361E+00 -0.3951526E+00 -0.1335164E+00
135 0.566141 -1.830998 -2.811065 0.1666014E+00 0.6838712E+00 0.1559364E+01 0.5082800E+01 0.1109181E-01 0.2588111E+00 -0.3466544E+00 -0.8784328E-01
136 0.545290 -2.777030 -1.795483 0.1418105E+00 0.5908804E+00 0.1116026E+01 0.4497391E+01 0.1090163E-01 0.2092059E+00 -0.2706917E+00 -0.6148581E-01
137 0.830468 -3.016732 1.984476 0.1500551E+00 0.5860728E+00 0.1190830E+01 0.4982103E+01 0.4333772E-01 0.2193403E+00 -0.2921623E+00 -0.7282206E-01
138 0.628863 1.855670 2.903612 0.1360122E+00 0.5731192E+00 0.1056432E+01 0.4325116E+01 0.1912272E-01 0.1988035E+00 -0.2543272E+00 -0.5552370E-01
139 0.887630 2.011397 -3.093848 0.1650429E+00 0.6333606E+00 0.1441783E+01 0.5402860E+01 0.3573280E-01 0.2481417E+00 -0.3379432E+00 -0.8980155E-01
140 0.577991 1.734405 -1.779056 0.4627742E-01 0.1884422E+00 0.8530009E-01 0.2181307E+01 0.3042349E-01 0.4853413E-01 -0.4995771E-01 -0.1423581E-02
142 0.870855 3.018604 -2.054654 0.1638785E+00 0.6439543E+00 0.1440492E+01 0.5251636E+01 0.4343664E-01 0.2482346E+00 -0.3354806E+00 -0.8724604E-01
143 0.833205 -2.027078 3.017523 0.1674376E+00 0.6560810E+00 0.1508219E+01 0.5342492E+01 0.4326105E-01 0.2553930E+00 -0.3467658E+00 -0.9137275E-01
146 1.860127 0.612471 2.899384 0.1300972E+00 0.5503674E+00 0.9644037E+00 0.4182219E+01 0.1967614E-01 0.1876344E+00 -0.2376770E+00 -0.5004259E-01
148 1.779561 1.752908 -0.530768 0.3763586E-01 0.1607708E+00 0.5943972E-01 0.1811656E+01 0.1678034E-01 0.3893102E-01 -0.3766935E-01 0.1261678E-02
149 1.737048 -1.715194 0.535971 0.4268603E-01 0.1704368E+00 0.6861531E-01 0.2107946E+01 0.2852953E-01 0.4337577E-01 -0.4414235E-01 -0.7665806E-03
151 1.993722 -0.860788 3.035028 0.9782830E-01 0.4067059E+00 0.5104072E+00 0.3519170E+01 0.1043878E-01 0.1274204E+00 -0.1531644E+00 -0.2574397E-01
152 1.843279 -0.580637 -2.817812 0.1010164E+00 0.4421060E+00 0.5771111E+00 0.3415127E+01 0.2338036E-01 0.1365947E+00 -0.1626629E+00 -0.2606818E-01
154 1.777656 0.542497 -1.757359 0.4207531E-01 0.1810258E+00 0.7784481E-01 0.1937544E+01 0.2729264E-01 0.4478536E-01 -0.4431427E-01 0.4710931E-03
155 2.029371 0.881103 -3.070091 0.1060834E+00 0.4393368E+00 0.6062549E+00 0.3728735E+01 0.7262083E-02 0.1414799E+00 -0.1731256E+00 -0.3164570E-01
156 1.788471 -2.779807 -0.543752 0.1314710E+00 0.5494242E+00 0.9476300E+00 0.4263391E+01 0.9336714E-02 0.1891711E+00 -0.2409862E+00 -0.5181507E-01
157 1.969710 -3.011149 0.845624 0.1252466E+00 0.4946092E+00 0.8080738E+00 0.4368117E+01 0.2567129E-01 0.1724562E+00 -0.2212600E+00 -0.4880386E-01
159 1.863650 2.860920 0.593490 0.1212436E+00 0.5169410E+00 0.8333583E+00 0.3959165E+01 0.2716155E-01 0.1714341E+00 -0.2136330E+00 -0.4219885E-01
161 3.022382 -0.879184 2.019517 0.1004150E+00 0.4177786E+00 0.5409872E+00 0.3578198E+01 0.7072374E-02 0.1319170E+00 -0.1593894E+00 -0.2747239E-01
162 2.848205 -0.601329 -1.834588 0.1120542E+00 0.4858276E+00 0.7199038E+00 0.3694122E+01 0.1748920E-01 0.1557507E+00 -0.1900445E+00 -0.3429380E-01
163 2.883537 0.612405 1.865244 0.1359864E+00 0.5745806E+00 0.1056353E+01 0.4312754E+01 0.1570336E-01 0.1990145E+00 -0.2543838E+00 -0.5536931E-01
164 3.083993 0.880068 -2.036592 0.1415328E+00 0.5689334E+00 0.1093031E+01 0.4655649E+01 0.2153679E-01 0.2051870E+00 -0.2681406E+00 -0.6295364E-01
165 3.183519 -3.253440 -0.063962 0.2387872E+00 0.8698357E+00 0.3055719E+01 0.7281057E+01 0.2649388E-02 0.4088611E+00 -0.6002632E+00 -0.1914021E+00
166 2.896484 1.854450 0.607734 0.1269809E+00 0.5357389E+00 0.9129685E+00 0.4126270E+01 0.2685846E-01 0.1813983E+00 -0.2288618E+00 -0.4746355E-01
167 3.079587 2.032056 -0.868528 0.1166467E+00 0.4754350E+00 0.7306928E+00 0.4036233E+01 0.9573284E-02 0.1591961E+00 -0.1995334E+00 -0.4033734E-01
168 -3.232467 -0.064350 3.197694 0.2401547E+00 0.8749731E+00 0.3097192E+01 0.7307526E+01 0.3706172E-02 0.4122409E+00 -0.6057385E+00 -0.1934976E+00
169 -3.214085 -3.204681 0.073872 0.2385667E+00 0.8735936E+00 0.3062042E+01 0.7238580E+01 0.1839216E-02 0.4090813E+00 -0.5997642E+00 -0.1906829E+00
170 -3.002734 0.854051 1.984082 0.1376056E+00 0.5395166E+00 0.9870587E+00 0.4684558E+01 0.4990100E-01 0.1952277E+00 -0.2555762E+00 -0.6034850E-01
171 -0.469194 -0.462183 -0.501130 0.1840941E+00 0.4995001E+00 0.1319317E+01 0.8218841E+01 0.4817379E-02 0.2543047E+00 -0.3837344E+00 -0.1294297E+00
172 0.083954 -3.238652 -3.192244 0.2379878E+00 0.8714885E+00 0.3045299E+01 0.7226743E+01 0.1507696E-02 0.4076657E+00 -0.5974593E+00 -0.1897936E+00
173 2.015800 3.035462 -0.870949 0.1002185E+00 0.4134504E+00 0.5350574E+00 0.3603873E+01 0.9281930E-02 0.1309927E+00 -0.1586228E+00 -0.2763009E-01
174 2.817783 -1.855440 -0.574685 0.1592711E+00 0.6597858E+00 0.1427949E+01 0.4887708E+01 0.1201651E-01 0.2443326E+00 -0.3237188E+00 -0.7938620E-01
175 3.009775 -2.045058 0.857024 0.1652074E+00 0.6438562E+00 0.1460234E+01 0.5323619E+01 0.3839654E-01 0.2501279E+00 -0.3392918E+00 -0.8916386E-01
176 3.283945 -0.067761 -3.266609 0.2160411E+00 0.8080691E+00 0.2512507E+01 0.6633236E+01 0.4922564E-02 0.3580162E+00 -0.5140151E+00 -0.1559989E+00
177 3.281915 0.040072 3.281759 0.2147595E+00 0.7985249E+00 0.2470048E+01 0.6646280E+01 0.1457404E-02 0.3542216E+00 -0.5088121E+00 -0.1545904E+00
178 3.285464 3.292646 0.055221 0.2138763E+00 0.7941190E+00 0.2446541E+01 0.6637411E+01 0.2859151E-02 0.3519738E+00 -0.5054178E+00 -0.1534440E+00
179 -4.269367 3.710603 -0.823091 0.3337306E+00 -0.1765962E+01 0.6350845E+01 -0.6265538E+01 0.7568087E-03 0.1667023E+00 -0.7748951E+00 -0.6081928E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 130 1 13 2.413807 2.415744 28
2 110 1 24 1.966954 1.967365 26
3 122 1 26 1.957800 1.958237 26
4 143 1 33 1.881696 1.882150 26
5 137 1 39 1.924053 1.924619 26
6 123 1 41 1.744918 1.744927 24
7 106 2 14 2.398063 2.399735 30
8 135 2 21 1.875287 1.875551 25
9 136 2 28 1.936117 1.936529 25
10 107 2 36 1.934063 1.934598 27
11 124 2 37 2.000357 2.000992 26
12 172 2 42 1.746739 1.746748 22
13 140 3 15 2.396783 2.398716 28
14 120 3 23 1.929223 1.929615 26
15 111 3 25 2.058527 2.058853 27
16 139 3 34 1.887571 1.887963 25
17 142 3 40 1.890324 1.890851 26
18 129 3 43 1.746319 1.746327 22
19 119 4 16 2.504871 2.506677 29
20 138 4 22 1.950015 1.950202 27
21 104 4 27 1.937627 1.937824 29
22 114 4 35 2.083407 2.083737 27
23 112 4 38 2.106583 2.106817 29
24 131 4 44 1.786312 1.786317 25
25 149 5 13 2.434179 2.435757 28
26 174 5 18 1.891256 1.891554 25
27 156 5 28 1.965814 1.966220 26
28 175 5 29 1.887225 1.887685 25
29 157 5 39 1.995241 1.995862 26
30 165 5 45 1.745530 1.745537 22
31 148 6 15 2.474411 2.476429 29
32 166 6 20 1.976876 1.977051 24
33 159 6 27 1.994677 1.994855 26
34 167 6 31 2.019689 2.019996 25
35 173 6 40 2.077167 2.077487 25
36 178 6 46 1.788293 1.788293 23
37 93 7 16 2.279879 2.281358 29
38 70 7 19 1.882846 1.883354 25
39 97 7 25 1.868355 1.868932 25
40 59 7 32 1.964373 1.965086 24
41 99 7 38 1.870271 1.870911 25
42 78 7 47 1.904687 1.905784 25
43 77 8 14 2.397186 2.398970 27
44 73 8 17 1.937382 1.937813 25
45 94 8 26 1.939552 1.939977 27
46 62 8 30 1.915528 1.916039 25
47 74 8 37 1.934064 1.934646 25
48 169 8 48 1.745748 1.745755 22
49 82 9 14 2.408828 2.410964 27
50 72 9 19 2.048220 2.048355 24
51 103 9 23 1.984762 1.985042 25
52 63 9 30 2.027221 2.027550 25
53 81 9 36 2.004984 2.005366 24
54 67 9 49 1.782755 1.782764 25
55 66 10 16 2.433254 2.434756 27
56 65 10 17 1.964677 1.965111 25
57 85 10 24 1.926536 1.926995 26
58 170 10 32 1.958056 1.958472 25
59 89 10 35 1.882526 1.882973 28
60 168 10 50 1.743266 1.743273 22
61 116 11 13 2.464933 2.467080 32
62 163 11 20 1.950215 1.950409 27
63 146 11 22 1.967135 1.967318 26
64 161 11 29 2.075457 2.075778 27
65 151 11 33 2.086181 2.086508 25
66 177 11 51 1.786677 1.786679 24
67 154 12 15 2.428775 2.430797 29
68 162 12 18 2.020825 2.021093 27
69 152 12 21 2.062627 2.062827 25
70 164 12 31 1.944439 1.944768 25
71 155 12 34 2.052598 2.052944 25
72 176 12 52 1.784237 1.784243 23
73 132 13 53 1.698975 1.698981 21
74 171 14 53 1.702528 1.702528 21
75 133 15 53 1.694756 1.694763 20
76 117 16 53 1.716714 1.716751 24
77 96 26 28 3.199920 3.203488 35
78 179 47 54 0.979271 0.979490 20

Timing

Factor
Cpu 292534.63
System 616.51
Elapsed 294785.66


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