GENERAL INFO

Title: /PTaW P01Ta02W09O39-3H-iso-32659218
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116054
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O39PTa2W9
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 0.34
System 0.04
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.41

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 -390.3914 eV
Kinetic Energy 410.4471 eV
Coulomb (Steric+OrbInt) Energy -33.6496 eV
XC Energy -412.7481 eV
Solvation -42.4819 eV
Total Bonding Energy -468.8240 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062275
Orthogonalized Fragments: 0.00045828237882
SCF: 0.00034036229024

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
4.32883415 1.50432487 -1.80738590 4.92630107

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.25086356 1.12670756 -17.88498103 15.27968779 29.44065998 -3.02882424

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.508475 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.515 41.735 225.534 316.784
Internal Energy (kcal.mol-1): 0.889 0.889 140.510 142.288
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.102 223.063
G (kJ.mol-1 // kcal.mol-1) -45032 // -10762.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.080948 -2.572361 2.577087
Ta -2.611228 -0.163180 -2.600002
P -0.066197 -0.036814 -0.010375
W 0.081729 2.466365 -2.541843
W -0.099883 2.532634 2.557433
W 2.458529 -2.638250 0.026129
W 2.534723 2.560651 -0.070559
W -2.559628 2.517065 0.097355
W -2.619187 -2.525882 -0.068596
W -2.560651 0.093652 2.599976
W 2.561288 -0.156544 2.538352
W 2.632545 0.080534 -2.522615
O 0.856192 -0.933543 0.882870
O -1.027238 -0.879127 -0.866678
O 0.859091 0.865653 -0.904173
O -0.902293 0.906603 0.939745
O -3.094229 -1.140486 1.233030
O 3.072174 -1.145751 -1.142985
O -3.059836 1.206613 -1.121483
O 2.999754 1.199121 1.180457
O 1.350739 -1.218102 -3.112826
O 1.160498 1.176852 3.002790
O -1.152328 1.149720 -3.059693
O -1.244891 -1.139954 3.116887
O -1.145988 3.009600 -1.160877
O -1.257372 -3.015486 1.188962
O 1.155460 3.065320 1.173691
O 1.216743 -3.064294 -1.214695
O 3.376261 -1.468599 1.485154
O -3.510426 -1.545984 -1.429325
O 3.409872 1.520782 -1.445783
O -3.389510 1.538240 1.543051
O 1.519020 -1.447199 3.450357
O 1.544392 1.456474 -3.366620
O -1.512781 1.528789 3.426090
O -1.840640 -1.666087 -3.614226
O -1.551515 -3.493429 -1.416014
O -1.474214 3.391342 1.504964
O 1.547318 -3.431996 1.500270
O 1.500207 3.355219 -1.490366
O -0.201881 -3.814342 3.817061
O 3.906144 -0.116757 -3.691700
O -0.165163 3.695887 -3.748043
O 0.205503 3.741568 3.770557
O 3.749788 -3.784338 -0.240448
O 3.733418 3.784479 0.225438
O -3.731866 3.775566 -0.176390
O -3.841987 -3.721606 0.257285
O -3.882821 0.305906 -3.749837
O -3.796578 -0.135504 3.801741
O 3.787251 0.195834 3.722792
H -1.509211 -2.362196 -2.992974
H -0.572785 -3.348669 -1.271459
H 1.158942 -1.944992 -2.436636

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,+3 13
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.080948 -2.572361 2.577087 0.3882646E+07
2 -2.611228 -0.163180 -2.600002 0.3882647E+07
3 -0.066197 -0.036814 -0.010375 0.2439533E+04
4 0.081729 2.466365 -2.541843 0.4361414E+07
5 -0.099883 2.532634 2.557433 0.4361414E+07
6 2.458529 -2.638250 0.026129 0.4361415E+07
7 2.534723 2.560651 -0.070559 0.4361415E+07
8 -2.559628 2.517065 0.097355 0.4361414E+07
9 -2.619187 -2.525882 -0.068596 0.4361415E+07
10 -2.560651 0.093652 2.599976 0.4361414E+07
11 2.561288 -0.156544 2.538352 0.4361415E+07
12 2.632545 0.080534 -2.522615 0.4361415E+07
13 0.856192 -0.933543 0.882870 0.3187720E+03
14 -1.027238 -0.879127 -0.866678 0.3187877E+03
15 0.859091 0.865653 -0.904173 0.3187786E+03
16 -0.902293 0.906603 0.939745 0.3187747E+03
17 -3.094229 -1.140486 1.233030 0.3188620E+03
18 3.072174 -1.145751 -1.142985 0.3188646E+03
19 -3.059836 1.206613 -1.121483 0.3189039E+03
20 2.999754 1.199121 1.180457 0.3188669E+03
21 1.350739 -1.218102 -3.112826 0.3187433E+03
22 1.160498 1.176852 3.002790 0.3188752E+03
23 -1.152328 1.149720 -3.059693 0.3188683E+03
24 -1.244891 -1.139954 3.116887 0.3188778E+03
25 -1.145988 3.009600 -1.160877 0.3188578E+03
26 -1.257372 -3.015486 1.188962 0.3188534E+03
27 1.155460 3.065320 1.173691 0.3188679E+03
28 1.216743 -3.064294 -1.214695 0.3191219E+03
29 3.376261 -1.468599 1.485154 0.3189779E+03
30 -3.510426 -1.545984 -1.429325 0.3189238E+03
31 3.409872 1.520782 -1.445783 0.3189432E+03
32 -3.389510 1.538240 1.543051 0.3189372E+03
33 1.519020 -1.447199 3.450357 0.3189235E+03
34 1.544392 1.456474 -3.366620 0.3189362E+03
35 -1.512781 1.528789 3.426090 0.3189364E+03
36 -1.840640 -1.666087 -3.614226 0.3186825E+03
37 -1.551515 -3.493429 -1.416014 0.3187056E+03
38 -1.474214 3.391342 1.504964 0.3189481E+03
39 1.547318 -3.431996 1.500270 0.3189036E+03
40 1.500207 3.355219 -1.490366 0.3189458E+03
41 -0.201881 -3.814342 3.817061 0.3191666E+03
42 3.906144 -0.116757 -3.691700 0.3193015E+03
43 -0.165163 3.695887 -3.748043 0.3193096E+03
44 0.205503 3.741568 3.770557 0.3193100E+03
45 3.749788 -3.784338 -0.240448 0.3192727E+03
46 3.733418 3.784479 0.225438 0.3193129E+03
47 -3.731866 3.775566 -0.176390 0.3193005E+03
48 -3.841987 -3.721606 0.257285 0.3192984E+03
49 -3.882821 0.305906 -3.749837 0.3191624E+03
50 -3.796578 -0.135504 3.801741 0.3193106E+03
51 3.787251 0.195834 3.722792 0.3193001E+03
52 -1.509211 -2.362196 -2.992974 0.4524336E+00
53 -0.572785 -3.348669 -1.271459 0.4380029E+00
54 1.158942 -1.944992 -2.436636 0.4259916E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.231351 -1.025668 -1.330405 0.2437598E-01 0.9478326E-01 0.1120886E-01 0.1489881E+01 -0.2703562E+01 0.2168120E-01 -0.1966659E-01 0.2014613E-02
56 -2.123638 1.136777 1.283133 0.2511550E-01 0.9921226E-01 0.1391588E-01 0.1496066E+01 -0.5524287E+01 0.2271988E-01 -0.2063670E-01 0.2083184E-02
58 -2.007472 2.024111 2.036737 0.1264558E-01 0.6000916E-01 0.2141075E-02 0.7881827E+00 -0.1159645E+01 0.1197228E-01 -0.8942278E-02 0.3030006E-02
63 -2.186765 -2.180625 -2.084907 0.1079578E-01 0.4628310E-01 0.1469743E-02 0.7851407E+00 -0.1287491E+01 0.9227964E-02 -0.6885153E-02 0.2342810E-02
65 -1.817198 -1.746236 1.825302 0.1190091E-01 0.5803596E-01 0.2252449E-02 0.7365736E+00 -0.1258826E+01 0.1145382E-01 -0.8398643E-02 0.3055174E-02
66 0.057912 -2.963453 0.077034 0.4409045E-02 0.1743031E-01 0.3143494E-03 0.4686863E+00 -0.2035571E+01 0.3245441E-02 -0.2133305E-02 0.1112136E-02
68 -0.565539 -0.576633 1.734982 0.7905468E-02 0.3191339E-01 0.7949540E-03 0.6774120E+00 -0.1420292E+01 0.6219670E-02 -0.4460992E-02 0.1758678E-02
69 -0.296202 -0.517898 -3.076021 0.3122366E-02 0.1139871E-01 0.1069178E-03 0.4032400E+00 -0.1443481E+01 0.2091303E-02 -0.1332928E-02 0.7583755E-03
70 -1.758146 -0.502678 0.617813 0.8672134E-02 0.3581428E-01 0.1012371E-02 0.7043150E+00 -0.1433268E+01 0.7020068E-02 -0.5086568E-02 0.1933501E-02
71 -0.613142 -1.683861 0.570485 0.8755812E-02 0.3596256E-01 0.1044958E-02 0.7127272E+00 -0.1460058E+01 0.7061739E-02 -0.5132838E-02 0.1928901E-02
73 -2.972345 -0.109653 -0.086449 0.4884748E-02 0.1982917E-01 0.4339610E-03 0.4887037E+00 -0.2735752E+01 0.3708636E-02 -0.2459980E-02 0.1248656E-02
75 -0.336706 -1.213093 -2.545526 0.3422877E-02 0.1315565E-01 0.1165028E-03 0.4072111E+00 -0.1251312E+01 0.2415823E-02 -0.1542732E-02 0.8730909E-03
76 -1.772074 1.727014 -1.772632 0.1147845E-01 0.5550653E-01 0.2075710E-02 0.7251170E+00 -0.1270604E+01 0.1092812E-01 -0.7979605E-02 0.2948514E-02
79 -0.568318 1.665403 -0.514904 0.8840442E-02 0.3670754E-01 0.1051955E-02 0.7095470E+00 -0.1420902E+01 0.7203162E-02 -0.5229439E-02 0.1973723E-02
80 -1.250713 2.120525 1.132669 0.2608657E-01 0.1043218E+00 0.1529403E-01 0.1515654E+01 -0.5252678E+01 0.2397512E-01 -0.2186979E-01 0.2105328E-02
81 -0.611025 0.512038 -1.688757 0.8526176E-02 0.3560112E-01 0.1012299E-02 0.6887686E+00 -0.1446533E+01 0.6955226E-02 -0.5010171E-02 0.1945055E-02
83 -1.264570 1.123737 2.155697 0.2520775E-01 0.9959928E-01 0.1381553E-01 0.1499387E+01 -0.4832041E+01 0.2282229E-01 -0.2074476E-01 0.2077530E-02
84 0.067141 -0.093196 2.970982 0.4805398E-02 0.1931322E-01 0.4327729E-03 0.4882484E+00 -0.3316489E+01 0.3611772E-02 -0.2395239E-02 0.1216533E-02
89 0.533211 1.702046 0.528840 0.7953533E-02 0.3288810E-01 0.8250311E-03 0.6640098E+00 -0.1397465E+01 0.6391268E-02 -0.4560511E-02 0.1830758E-02
90 1.745171 1.792846 1.761265 0.1254407E-01 0.6292615E-01 0.2644812E-02 0.7416169E+00 -0.1255826E+01 0.1243215E-01 -0.9132770E-02 0.3299384E-02
91 2.105702 1.152553 -1.179797 0.2274835E-01 0.8913122E-01 0.1115159E-01 0.1411995E+01 -0.5504684E+01 0.2009907E-01 -0.1791534E-01 0.2183734E-02
94 -0.093406 2.957265 0.104768 0.5277846E-02 0.2165476E-01 0.5710980E-03 0.5091210E+00 -0.5110780E+01 0.4068497E-02 -0.2723304E-02 0.1345193E-02
98 0.418968 -0.813410 -1.776788 0.5320505E-02 0.2186807E-01 0.4923244E-03 0.5109647E+00 -0.2006716E+01 0.4110253E-02 -0.2753490E-02 0.1356764E-02
99 1.662853 0.520094 0.550525 0.7880143E-02 0.3260902E-01 0.8281833E-03 0.6594253E+00 -0.1418755E+01 0.6330804E-02 -0.4509353E-02 0.1821451E-02
100 0.542538 0.491675 1.690242 0.8455347E-02 0.3554123E-01 0.9806424E-03 0.6804034E+00 -0.1415870E+01 0.6931136E-02 -0.4976966E-02 0.1954170E-02
102 1.324579 1.014006 -2.096715 0.2493055E-01 0.9819675E-01 0.1319988E-01 0.1493032E+01 -0.4262502E+01 0.2247491E-01 -0.2040064E-01 0.2074276E-02
105 1.259033 2.079393 -1.077827 0.2483303E-01 0.9781280E-01 0.1330653E-01 0.1489134E+01 -0.4843866E+01 0.2237115E-01 -0.2028910E-01 0.2082052E-02
107 2.032601 1.988735 -1.996694 0.1257923E-01 0.5981835E-01 0.2170809E-02 0.7837946E+00 -0.1174789E+01 0.1192328E-01 -0.8891972E-02 0.3031309E-02
121 1.686324 -0.557095 -0.536364 0.8032501E-02 0.3343987E-01 0.8616842E-03 0.6638957E+00 -0.1407042E+01 0.6498336E-02 -0.4636705E-02 0.1861632E-02
122 1.985401 -2.021534 2.021364 0.1189272E-01 0.5266125E-01 0.1691390E-02 0.8108193E+00 -0.1186330E+01 0.1055599E-01 -0.7946668E-02 0.2609323E-02
126 1.041833 -1.317166 2.136820 0.2259789E-01 0.8442326E-01 0.9354511E-02 0.1474339E+01 -0.3284843E+01 0.1925673E-01 -0.1740765E-01 0.1849084E-02
128 0.375869 -1.769134 -0.708811 0.6716203E-02 0.2713977E-01 0.7461081E-03 0.6070343E+00 -0.1898237E+01 0.5209745E-02 -0.3634546E-02 0.1575199E-02
129 1.024243 -2.156077 1.327801 0.2345116E-01 0.8901904E-01 0.1043554E-01 0.1487320E+01 -0.3361653E+01 0.2035316E-01 -0.1845157E-01 0.1901597E-02
130 0.324526 -1.495109 -1.646447 0.5168721E-02 0.2064554E-01 0.4408488E-03 0.5157337E+00 -0.1997522E+01 0.3884573E-02 -0.2607761E-02 0.1276812E-02
134 1.901377 -1.787498 -1.748900 0.1465910E-01 0.6958076E-01 0.3674259E-02 0.8695662E+00 -0.1391990E+01 0.1411784E-01 -0.1084049E-01 0.3277352E-02
135 2.086370 -1.345498 1.024407 0.2362145E-01 0.9139342E-01 0.1104479E-01 0.1466254E+01 -0.3473056E+01 0.2081582E-01 -0.1878328E-01 0.2032536E-02
138 2.964879 -0.058591 0.098283 0.5053157E-02 0.2071623E-01 0.5211275E-03 0.4949641E+00 -0.4663453E+01 0.3879946E-02 -0.2580835E-02 0.1299111E-02
148 -1.741037 0.581650 -0.483581 0.9044010E-02 0.3741648E-01 0.1124755E-02 0.7230228E+00 -0.1453484E+01 0.7363287E-02 -0.5372454E-02 0.1990833E-02
160 -0.147714 -2.193171 -1.068988 0.6852312E-02 0.2707968E-01 0.7852116E-03 0.6290689E+00 -0.2055068E+01 0.5223070E-02 -0.3676221E-02 0.1546849E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.155993 1.092312 -1.132055 0.4991207E-02 0.2027818E-01 0.1481742E-03 0.4953668E+00 -0.1590043E+00 0.3798243E-02 -0.2526943E-02 0.1271301E-02
60 0.004958 -0.056193 2.385019 0.4196853E-02 0.1714842E-01 0.1377326E-03 0.4387954E+00 -0.2758670E+00 0.3171597E-02 -0.2056089E-02 0.1115508E-02
64 -0.071825 -2.390386 -0.092089 0.3828850E-02 0.1550559E-01 0.1055421E-03 0.4164587E+00 -0.2561041E+00 0.2853326E-02 -0.1830253E-02 0.1023073E-02
67 0.942103 -1.150525 -1.230427 0.4093453E-02 0.1687741E-01 0.1314611E-03 0.4276848E+00 -0.5449753E+00 0.3113660E-02 -0.2007968E-02 0.1105692E-02
74 -1.154480 -1.096883 1.185083 0.4871897E-02 0.1955471E-01 0.1384268E-03 0.4933918E+00 -0.1560833E+00 0.3661124E-02 -0.2433570E-02 0.1227554E-02
78 -1.846005 1.849651 1.871869 0.1233733E-01 0.5687287E-01 0.1275309E-02 0.7981352E+00 -0.6797340E+00 0.1137015E-01 -0.8522092E-02 0.2848062E-02
88 0.006809 2.324629 0.021745 0.4424640E-02 0.1840016E-01 0.1526063E-03 0.4466028E+00 -0.2915899E+00 0.3409092E-02 -0.2218144E-02 0.1190948E-02
103 1.089656 1.099032 1.083654 0.4643522E-02 0.1920431E-01 0.1343618E-03 0.4637605E+00 -0.2097595E+00 0.3571810E-02 -0.2342542E-02 0.1229267E-02
104 1.838008 1.787011 -1.798922 0.1208031E-01 0.5526328E-01 0.1153174E-02 0.7930610E+00 -0.6079494E+00 0.1103668E-01 -0.8257536E-02 0.2779142E-02
114 -2.439270 0.045888 0.081797 0.4412315E-02 0.1829765E-01 0.1659694E-03 0.4470218E+00 -0.3079977E+00 0.3390418E-02 -0.2206425E-02 0.1183994E-02
115 -0.283739 -0.547194 -2.671096 0.2985904E-02 0.1122909E-01 0.7427870E-04 0.3799516E+00 -0.5971194E+00 0.2049286E-02 -0.1291300E-02 0.7579862E-03
137 1.808305 -1.862669 1.848997 0.1159818E-01 0.4995009E-01 0.9899143E-03 0.8198354E+00 -0.6191685E+00 0.1003130E-01 -0.7575079E-02 0.2456222E-02
141 2.314022 -0.011617 0.029702 0.4183810E-02 0.1740810E-01 0.1343315E-03 0.4300131E+00 -0.3088067E+00 0.3213254E-02 -0.2074484E-02 0.1138770E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.983789 1.986211 0.867414 0.1464352E+00 0.5751286E+00 0.1139518E+01 0.4874433E+01 0.3169665E-01 0.2126642E+00 -0.2815462E+00 -0.6888203E-01
61 -1.971954 2.963071 0.843257 0.1297111E+00 0.5202970E+00 0.8859493E+00 0.4402070E+01 0.2506871E-01 0.1821488E+00 -0.2342234E+00 -0.5207458E-01
62 -3.193457 3.197558 -0.050052 0.2413938E+00 0.8779771E+00 0.3122797E+01 0.7345256E+01 0.4617470E-02 0.4150364E+00 -0.6105786E+00 -0.1955422E+00
72 -2.196356 -0.968659 -3.115290 0.1347816E+00 0.5281823E+00 0.9808372E+00 0.4622538E+01 0.1107032E+00 0.1897613E+00 -0.2474771E+00 -0.5771576E-01
77 -1.697522 1.679156 0.509122 0.4081117E-01 0.1585387E+00 0.5984756E-01 0.2102696E+01 0.1413191E-01 0.4031305E-01 -0.4099143E-01 -0.6783839E-03
82 -0.401400 0.345016 0.374150 0.1935114E+00 0.6323551E+00 0.1935783E+01 0.7054988E+01 0.4563148E-02 0.2912782E+00 -0.4244677E+00 -0.1331895E+00
85 -0.577536 1.758183 -2.804965 0.1648903E+00 0.6895524E+00 0.1556506E+01 0.4954934E+01 0.1260412E-01 0.2572873E+00 -0.3421866E+00 -0.8489924E-01
86 -0.489938 1.685041 1.713259 0.4325187E-01 0.1713037E+00 0.7068959E-01 0.2143817E+01 0.2048214E-01 0.4385245E-01 -0.4487897E-01 -0.1026518E-02
87 0.458360 1.632366 -1.687191 0.4468593E-01 0.1755932E+00 0.7592710E-01 0.2208294E+01 0.1150699E-01 0.4542225E-01 -0.4694621E-01 -0.1523960E-02
92 0.573351 1.805410 2.777652 0.1535057E+00 0.6466793E+00 0.1340539E+01 0.4689555E+01 0.1948363E-01 0.2341398E+00 -0.3066098E+00 -0.7246998E-01
93 -0.050929 3.131181 -3.193960 0.2422996E+00 0.8868105E+00 0.3164053E+01 0.7317626E+01 0.2753828E-02 0.4181912E+00 -0.6146799E+00 -0.1964886E+00
95 0.567802 2.799916 1.817101 0.1391115E+00 0.5819625E+00 0.1082849E+01 0.4422388E+01 0.8868476E-02 0.2042297E+00 -0.2629688E+00 -0.5873911E-01
96 0.064600 3.186217 3.213338 0.2424628E+00 0.8855368E+00 0.3164707E+01 0.7336380E+01 0.3654040E-02 0.4182826E+00 -0.6151810E+00 -0.1968984E+00
97 0.259862 -1.094034 -1.867125 0.5468122E-02 0.2196281E-01 0.6943361E-03 0.5325033E+00 0.5391223E+00 0.4147771E-02 -0.2804840E-02 0.1342931E-02
101 0.306609 0.328886 -0.371723 0.1965253E+00 0.6565058E+00 0.2046476E+01 0.6972772E+01 0.6289229E-02 0.3001537E+00 -0.4361809E+00 -0.1360272E+00
106 1.796256 2.812399 0.593279 0.1454178E+00 0.6117352E+00 0.1195995E+01 0.4529801E+01 0.1334937E-01 0.2174158E+00 -0.2818978E+00 -0.6448201E-01
108 1.972611 2.966052 -0.825814 0.1481877E+00 0.5886155E+00 0.1177947E+01 0.4858122E+01 0.3369040E-01 0.2172512E+00 -0.2873485E+00 -0.7009730E-01
109 2.766364 1.829912 0.596469 0.1524131E+00 0.6414930E+00 0.1324340E+01 0.4671524E+01 0.1140391E-01 0.2317801E+00 -0.3031869E+00 -0.7140682E-01
110 2.983668 1.996000 -0.802084 0.1457881E+00 0.5815394E+00 0.1143616E+01 0.4785245E+01 0.2708476E-01 0.2128736E+00 -0.2803623E+00 -0.6748875E-01
111 1.663224 1.682274 -0.479852 0.3501028E-01 0.1338236E+00 0.4053756E-01 0.1929330E+01 0.2937980E-01 0.3306184E-01 -0.3266779E-01 0.3940525E-03
112 3.183229 3.222669 0.089134 0.2434043E+00 0.8765401E+00 0.3157105E+01 0.7459709E+01 0.2085554E-02 0.4185373E+00 -0.6179395E+00 -0.1994022E+00
113 -3.295623 0.088766 -3.218691 0.2199625E+00 0.8208496E+00 0.2609436E+01 0.6728690E+01 0.5296071E-02 0.3669434E+00 -0.5286743E+00 -0.1617310E+00
116 -1.701268 0.491095 1.735186 0.3864376E-01 0.1488013E+00 0.5197713E-01 0.2045528E+01 0.1414477E-01 0.3748260E-01 -0.3776488E-01 -0.2822744E-03
117 -2.032405 -3.023828 -0.772068 0.1365092E+00 0.4969940E+00 0.9239547E+00 0.5018014E+01 0.9974883E-01 0.1867458E+00 -0.2492431E+00 -0.6249729E-01
118 -1.888359 -2.772809 0.600499 0.1492324E+00 0.6266618E+00 0.1261373E+01 0.4616914E+01 0.1629769E-01 0.2249955E+00 -0.2933255E+00 -0.6833001E-01
119 -1.787791 -1.664305 -0.453241 0.4340845E-01 0.1708630E+00 0.7106580E-01 0.2162331E+01 0.2473225E-01 0.4387144E-01 -0.4502712E-01 -0.1155680E-02
120 -1.803767 2.763136 -0.570120 0.1346324E+00 0.5614643E+00 0.1002614E+01 0.4340505E+01 0.1039989E-01 0.1951207E+00 -0.2498753E+00 -0.5475459E-01
123 0.453888 -1.714525 1.692949 0.3769884E-01 0.1569889E+00 0.5812110E-01 0.1860477E+01 0.1390090E-01 0.3833458E-01 -0.3742193E-01 0.9126514E-03
124 0.035991 -3.245414 -1.254985 0.3319290E-01 0.1022779E+00 0.4623352E-01 0.2309794E+01 0.2219511E-02 0.2688969E-01 -0.2820990E-01 -0.1320213E-02
125 0.856036 -3.013630 1.997491 0.1174631E+00 0.4892136E+00 0.7627321E+00 0.3968413E+01 0.1227593E-01 0.1624273E+00 -0.2025513E+00 -0.4012393E-01
127 1.196423 -2.303538 -2.028896 0.5038275E-01 0.1294723E+00 0.1055494E+00 0.3657965E+01 0.8656290E-02 0.4131225E-01 -0.5025644E-01 -0.8944187E-02
131 0.117683 -1.954995 -1.008780 0.7108644E-02 0.2761053E-01 0.1186822E-02 0.6559183E+00 0.8370596E+00 0.5356348E-02 -0.3810065E-02 0.1546283E-02
132 1.626131 -1.751283 0.446634 0.3761085E-01 0.1452543E+00 0.4928312E-01 0.2002962E+01 0.1258819E-01 0.3633151E-01 -0.3634943E-01 -0.1792702E-04
133 1.202829 -1.781162 -2.586828 0.3034080E+00 -0.1494017E+01 0.5037098E+01 -0.6318820E+01 0.3780723E-02 0.1443482E+00 -0.6622006E+00 -0.5178524E+00
136 0.841763 -1.968632 3.024798 0.1139809E+00 0.4760092E+00 0.7162879E+00 0.3878987E+01 0.4301569E-02 0.1562696E+00 -0.1935369E+00 -0.3726728E-01
139 2.770019 -1.842423 -0.591705 0.1227295E+00 0.5096261E+00 0.8187514E+00 0.4098360E+01 0.1728159E-01 0.1719640E+00 -0.2165214E+00 -0.4455745E-01
140 2.926148 -2.010110 0.794188 0.1006198E+00 0.4015065E+00 0.5019987E+00 0.3735882E+01 0.6154357E-02 0.1294170E+00 -0.1584573E+00 -0.2904034E-01
142 2.981306 -0.858239 1.964611 0.1721008E+00 0.6760633E+00 0.1612406E+01 0.5427466E+01 0.5110831E-01 0.2655652E+00 -0.3621145E+00 -0.9654935E-01
143 1.674122 -0.534535 1.678063 0.3681794E-01 0.1428741E+00 0.4664940E-01 0.1965284E+01 0.2525876E-01 0.3551187E-01 -0.3530520E-01 0.2066657E-03
144 2.042256 0.811213 -2.953843 0.1411047E+00 0.5623374E+00 0.1063811E+01 0.4686538E+01 0.2938721E-01 0.2035319E+00 -0.2664794E+00 -0.6294752E-01
145 3.321414 -0.026191 -3.155168 0.2424321E+00 0.8724948E+00 0.3127203E+01 0.7444470E+01 0.2108026E-02 0.4160517E+00 -0.6139797E+00 -0.1979280E+00
146 -2.838271 0.560291 -1.816534 0.1002341E+00 0.4417553E+00 0.5784814E+00 0.3373835E+01 0.2072644E-01 0.1357263E+00 -0.1610137E+00 -0.2528745E-01
147 -2.982133 0.859778 2.027296 0.1321591E+00 0.5309035E+00 0.9235461E+00 0.4450675E+01 0.3104745E-01 0.1869372E+00 -0.2411485E+00 -0.5421132E-01
149 -3.074455 -0.891953 -1.971563 0.1153329E+00 0.4689944E+00 0.7222199E+00 0.4015141E+01 0.1881297E-01 0.1566273E+00 -0.1960061E+00 -0.3937874E-01
150 -0.232384 -1.422930 -3.317675 0.5055093E-02 0.1889307E-01 0.6380393E-03 0.5430742E+00 0.1096046E+00 0.3576359E-02 -0.2429451E-02 0.1146908E-02
151 -1.779123 -0.506593 -1.693511 0.3942104E-01 0.1656522E+00 0.6646322E-01 0.1899456E+01 0.2970752E-01 0.4071908E-01 -0.4002511E-01 0.6939693E-03
152 -1.852515 -0.565497 2.861992 0.1657907E+00 0.6873671E+00 0.1560856E+01 0.5016003E+01 0.1069357E-01 0.2582210E+00 -0.3446002E+00 -0.8637923E-01
153 0.306770 -0.399052 0.351304 0.1987042E+00 0.6793552E+00 0.2142145E+01 0.6863220E+01 0.4604694E-02 0.3074994E+00 -0.4451600E+00 -0.1376606E+00
154 0.858852 1.919450 -2.961617 0.1368094E+00 0.5410431E+00 0.9855851E+00 0.4626376E+01 0.3102000E-01 0.1944684E+00 -0.2536760E+00 -0.5920761E-01
155 0.834281 2.919933 -1.972519 0.1308593E+00 0.5253651E+00 0.9055705E+00 0.4424112E+01 0.2658171E-01 0.1844056E+00 -0.2374699E+00 -0.5306433E-01
156 -1.558063 -2.736189 -2.424324 0.2712917E-01 0.8552631E-01 0.2747855E-01 0.1973517E+01 0.2754075E-01 0.2128720E-01 -0.2119283E-01 0.9437556E-04
157 1.993052 -0.844037 3.010915 0.1620554E+00 0.6373264E+00 0.1416967E+01 0.5208235E+01 0.2591206E-01 0.2445271E+00 -0.3297227E+00 -0.8519554E-01
158 1.949876 -0.618372 -2.812000 0.1550918E+00 0.5861887E+00 0.1260020E+01 0.5262884E+01 0.1123199E+00 0.2262416E+00 -0.3059360E+00 -0.7969441E-01
159 3.028032 0.845292 -1.940034 0.1360824E+00 0.5551879E+00 0.1001139E+01 0.4468649E+01 0.2620987E-01 0.1959038E+00 -0.2530107E+00 -0.5710684E-01
161 -3.229093 -0.029723 3.250020 0.2429659E+00 0.8802420E+00 0.3159082E+01 0.7406049E+01 0.2515342E-02 0.4183368E+00 -0.6166131E+00 -0.1982763E+00
162 -1.835505 0.530735 -2.832949 0.1133586E+00 0.4936439E+00 0.7458503E+00 0.3706438E+01 0.1733708E-01 0.1585098E+00 -0.1936087E+00 -0.3509885E-01
163 -1.993729 0.856126 3.020276 0.1367379E+00 0.5415474E+00 0.9860569E+00 0.4618044E+01 0.2774208E-01 0.1944617E+00 -0.2535365E+00 -0.5907480E-01
164 -0.830934 2.972418 1.985674 0.1470188E+00 0.5802812E+00 0.1150135E+01 0.4863280E+01 0.3426281E-01 0.2142998E+00 -0.2835293E+00 -0.6922948E-01
165 -0.459900 -0.377198 -0.356194 0.2106887E+00 0.8057626E+00 0.2668132E+01 0.6379815E+01 0.2696867E-01 0.3484861E+00 -0.4955316E+00 -0.1470455E+00
166 1.712649 0.466807 -1.683033 0.3478640E-01 0.1333350E+00 0.4011636E-01 0.1915806E+01 0.2863864E-01 0.3286600E-01 -0.3239825E-01 0.4677506E-03
167 1.814340 0.549757 2.768525 0.1239213E+00 0.5173159E+00 0.8377197E+00 0.4102991E+01 0.1674094E-01 0.1746586E+00 -0.2199882E+00 -0.4532962E-01
168 3.156341 -3.258200 -0.117987 0.2379966E+00 0.8648332E+00 0.3028619E+01 0.7282805E+01 0.9057690E-02 0.4065727E+00 -0.5969371E+00 -0.1903644E+00
169 -3.077570 -1.992440 -0.796739 0.1592834E+00 0.6419928E+00 0.1390233E+01 0.5023818E+01 0.4625810E-01 0.2413844E+00 -0.3222706E+00 -0.8088622E-01
170 -2.854822 -1.786919 0.623797 0.1332783E+00 0.5540541E+00 0.9797180E+00 0.4325071E+01 0.8904146E-02 0.1921891E+00 -0.2458647E+00 -0.5367562E-01
171 -0.619722 -1.810440 2.851691 0.1109136E+00 0.4829285E+00 0.7094971E+00 0.3653463E+01 0.2227995E-01 0.1540031E+00 -0.1872742E+00 -0.3327103E-01
172 2.848440 -0.577366 -1.783891 0.1564675E+00 0.6489264E+00 0.1381519E+01 0.4824561E+01 0.1729365E-01 0.2386038E+00 -0.3149759E+00 -0.7637218E-01
173 -0.070699 -3.240844 3.244297 0.2199674E+00 0.8168249E+00 0.2595736E+01 0.6762096E+01 0.2098472E-02 0.3662811E+00 -0.5283561E+00 -0.1620749E+00
174 2.777440 0.563655 1.813838 0.1299934E+00 0.5493339E+00 0.9435089E+00 0.4184521E+01 0.1181096E-01 0.1873348E+00 -0.2373361E+00 -0.5000131E-01
175 -0.572585 2.738901 -1.801840 0.1453193E+00 0.6048511E+00 0.1179444E+01 0.4576183E+01 0.1043683E-01 0.2161381E+00 -0.2810634E+00 -0.6492530E-01
176 3.224299 0.033483 3.178973 0.2419417E+00 0.8746258E+00 0.3125855E+01 0.7401314E+01 0.1152434E-02 0.4154951E+00 -0.6123338E+00 -0.1968387E+00
177 -0.851822 1.987773 3.001904 0.1439049E+00 0.5735016E+00 0.1107858E+01 0.4748295E+01 0.4117219E-01 0.2090484E+00 -0.2747214E+00 -0.6567299E-01
178 -2.828150 -0.564445 1.867048 0.1484743E+00 0.6207919E+00 0.1241792E+01 0.4621177E+01 0.1241417E-01 0.2229982E+00 -0.2907984E+00 -0.6780022E-01
179 -3.280217 -3.172449 0.106749 0.2415730E+00 0.8848929E+00 0.3147715E+01 0.7296868E+01 0.7591986E-02 0.4165216E+00 -0.6118200E+00 -0.1952984E+00
180 -0.791698 -3.379574 -1.301366 0.3164715E+00 -0.1627193E+01 0.5562679E+01 -0.6223938E+01 0.4504337E-02 0.1507823E+00 -0.7083628E+00 -0.5575805E+00
181 -0.629032 -2.795398 1.836730 0.1253894E+00 0.5423887E+00 0.9164005E+00 0.3990896E+01 0.1308947E-01 0.1805905E+00 -0.2255838E+00 -0.4499331E-01
182 -1.583295 -2.202687 -3.132974 0.3246558E+00 -0.1624371E+01 0.5764347E+01 -0.6505789E+01 0.1550053E-02 0.1695971E+00 -0.7452868E+00 -0.5756897E+00
183 -2.813765 1.810197 -0.554278 0.1736178E+00 0.7204205E+00 0.1724225E+01 0.5168338E+01 0.1288103E-01 0.2752108E+00 -0.3703165E+00 -0.9510567E-01
184 1.787248 -2.859637 -0.639450 0.2035182E+00 0.7843651E+00 0.2267298E+01 0.6186336E+01 0.8212793E-02 0.3329086E+00 -0.4697259E+00 -0.1368173E+00
185 1.964732 -3.044460 0.814768 0.1568902E+00 0.6111166E+00 0.1314873E+01 0.5146146E+01 0.2011851E-01 0.2328901E+00 -0.3130010E+00 -0.8011090E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 123 1 13 2.481351 2.482695 29
2 171 1 24 2.025099 2.025304 25
3 181 1 26 1.978471 1.978743 23
4 136 1 33 2.024017 2.024375 25
5 125 1 39 2.012150 2.012582 26
6 173 1 41 1.777651 1.777652 21
7 153 2 13 1.566145 1.566192 21
8 165 2 14 1.538293 1.538376 21
9 101 2 15 1.571457 1.571482 24
10 82 2 16 1.578550 1.578564 21
11 87 3 15 2.418374 2.419514 27
12 85 3 23 1.877398 1.877680 24
13 175 3 25 1.925996 1.926399 23
14 154 3 34 1.959470 1.960053 23
15 155 3 40 1.976801 1.977408 26
16 93 3 43 1.739999 1.740004 21
17 86 4 16 2.429969 2.431164 27
18 92 4 22 1.903956 1.904381 23
19 95 4 27 1.942778 1.943146 23
20 177 4 35 1.938698 1.939241 23
21 164 4 38 1.932319 1.932917 24
22 96 4 44 1.739670 1.739673 20
23 132 5 13 2.491489 2.492460 29
24 139 5 18 1.992722 1.993075 25
25 184 5 28 1.806430 1.806546 22
26 140 5 29 2.083044 2.083581 28
27 185 5 39 1.906156 1.906619 23
28 168 5 45 1.746977 1.747002 24
29 111 6 15 2.525009 2.526044 29
30 109 6 20 1.906583 1.906973 23
31 106 6 27 1.924893 1.925354 28
32 110 6 31 1.933509 1.934028 23
33 108 6 40 1.928060 1.928617 23
34 112 6 46 1.738459 1.738462 22
35 77 7 16 2.459668 2.460700 29
36 183 7 19 1.858241 1.858524 22
37 120 7 25 1.955535 1.955933 25
38 59 7 32 1.933091 1.933606 23
39 61 7 38 1.980871 1.981477 23
40 62 7 47 1.741524 1.741533 22
41 119 8 14 2.425497 2.426793 27
42 170 8 17 1.959393 1.959821 25
43 118 8 26 1.917213 1.917586 25
44 169 8 30 1.898970 1.899525 24
45 117 8 37 1.972716 1.973772 25
46 179 8 48 1.741032 1.741039 22
47 151 9 14 2.454795 2.456083 30
48 146 9 19 2.064849 2.065044 24
49 162 9 23 2.015790 2.016050 24
50 149 9 30 2.022669 2.022978 28
51 72 9 36 1.970073 1.970979 25
52 113 9 49 1.777388 1.777394 23
53 116 10 16 2.483426 2.484435 29
54 178 10 17 1.917379 1.917801 23
55 152 10 24 1.876221 1.876519 22
56 147 10 32 1.972544 1.973187 27
57 163 10 35 1.959620 1.960226 25
58 161 10 50 1.739042 1.739045 20
59 143 11 13 2.500340 2.501456 29
60 174 11 20 1.968237 1.968646 23
61 167 11 22 1.988934 1.989350 25
62 142 11 29 1.869465 1.869938 25
63 157 11 33 1.893110 1.893570 24
64 176 11 51 1.740705 1.740712 21
65 166 12 15 2.526046 2.526968 29
66 172 12 18 1.897480 1.897966 23
67 158 12 21 1.917767 1.918721 23
68 159 12 31 1.959112 1.959663 23
69 144 12 34 1.946697 1.947314 24
70 145 12 42 1.740039 1.740044 21
71 97 14 21 3.288596 3.320207 35
72 131 14 28 3.151432 3.154002 33
73 150 21 36 3.261441 3.264598 35
74 133 21 54 1.011132 1.011213 20
75 124 28 53 1.812870 1.814301 25
76 127 28 54 1.658107 1.661196 25
77 182 36 52 0.990135 0.990226 17
78 156 37 52 1.941206 1.951903 25
79 180 37 53 0.999882 1.000021 20

Timing

Factor
Cpu 58278.99
System 505.60
Elapsed 59748.02


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