GENERAL INFO

Title: /PMoW P01Mo04W07O39-0H-iso-201606
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115172
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O39PW7
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 0.75
System 0.03
Elapsed 0.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.04
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -360.2971 eV
Kinetic Energy 401.7232 eV
Coulomb (Steric+OrbInt) Energy -50.2147 eV
XC Energy -385.2305 eV
Solvation -58.4673 eV
Total Bonding Energy -452.4864 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072494
Orthogonalized Fragments: 0.00046757596118
SCF: 0.00028565183228

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
2.25139000 0.98318841 -1.00145444 2.65298462

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.88813331 0.44085810 1.89704548 19.08913408 7.76046025 2.79899923

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.638591 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.108 41.344 226.338 316.791
Internal Energy (kcal.mol-1): 0.889 0.889 120.101 121.878
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.001 217.963
G (kJ.mol-1 // kcal.mol-1) -43541.1 // -10406.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.110550 0.004280 3.538360
W 0.100370 -0.003031 -3.535143
W 2.534226 -1.849083 1.842754
W 2.596879 1.733421 -1.864030
W -2.568280 1.840473 -1.727521
W -2.482723 -2.045922 1.685344
W -2.558094 1.836470 1.708975
P -0.089893 -0.086954 0.008153
Mo -0.093425 3.624882 -0.003696
Mo -2.551799 -2.056459 -1.733891
Mo 2.598808 1.773917 1.899050
Mo 2.511314 -1.874069 -1.837347
O 0.846480 -0.095258 1.269980
O -1.025016 -1.321678 0.011312
O 0.833537 -0.075958 -1.261244
O -0.928632 1.247331 0.011120
O -3.020432 0.074614 1.607227
O 3.070580 -1.587087 0.010898
O -3.056569 0.093105 -1.629893
O 3.078148 1.764713 0.001946
O 1.374195 -3.139376 -1.467315
O 1.169138 2.978808 1.312941
O -1.181823 -1.282471 -2.946994
O -1.144013 1.349457 2.956298
O -1.149740 1.365017 -2.954760
O -1.145975 -1.300773 2.923389
O 1.168526 2.962078 -1.303874
O 1.447221 -3.186037 1.534052
O 3.400543 0.126692 2.116096
O -3.451480 -2.149011 -0.010149
O 3.403905 0.093156 -2.105319
O -3.398555 2.245554 -0.001099
O 1.472432 1.394347 3.453503
O 1.524611 -1.295485 -3.470295
O -1.465178 3.476863 1.344528
O -1.813332 -3.639861 -1.689671
O -1.775154 -3.651804 1.623244
O -1.471305 3.482774 -1.334272
O 1.557903 -1.273410 3.468872
O 1.474803 1.378770 -3.422973
O -0.192351 -0.004166 5.258231
O 3.879004 -2.721452 -2.527908
O -0.188944 0.011864 -5.257734
O 0.228179 5.336045 -0.006044
O 3.945965 -2.633344 2.540507
O 3.761264 2.845672 -2.545340
O -3.749031 2.548082 -2.811783
O -3.837949 -2.302681 2.780520
O -3.901656 -2.301204 -2.821869
O -3.744992 2.523846 2.799674
O 3.756965 2.889145 2.563189

Total CPs

Type CP Number
3,-3 51
3,+3 12
3,+1 35
3,-1 73

CP type: (3,-3) Atom

CP # x y z rho
1 0.110550 0.004280 3.538360 0.4361414E+07
2 0.100370 -0.003031 -3.535143 0.4361414E+07
3 2.534226 -1.849083 1.842754 0.4361415E+07
4 2.596879 1.733421 -1.864030 0.4361415E+07
5 -2.568280 1.840473 -1.727521 0.4361414E+07
6 -2.482723 -2.045922 1.685344 0.4361415E+07
7 -2.558094 1.836470 1.708975 0.4361414E+07
8 -0.089893 -0.086954 0.008153 0.2439571E+04
9 -0.093425 3.624882 -0.003696 0.1240651E+06
10 -2.551799 -2.056459 -1.733891 0.1240649E+06
11 2.598808 1.773917 1.899050 0.1240650E+06
12 2.511314 -1.874069 -1.837347 0.1240649E+06
13 0.846480 -0.095258 1.269980 0.3187885E+03
14 -1.025016 -1.321678 0.011312 0.3187805E+03
15 0.833537 -0.075958 -1.261244 0.3187894E+03
16 -0.928632 1.247331 0.011120 0.3187792E+03
17 -3.020432 0.074614 1.607227 0.3190077E+03
18 3.070580 -1.587087 0.010898 0.3188836E+03
19 -3.056569 0.093105 -1.629893 0.3190431E+03
20 3.078148 1.764713 0.001946 0.3189127E+03
21 1.374195 -3.139376 -1.467315 0.3194724E+03
22 1.169138 2.978808 1.312941 0.3190057E+03
23 -1.181823 -1.282471 -2.946994 0.3188943E+03
24 -1.144013 1.349457 2.956298 0.3188614E+03
25 -1.149740 1.365017 -2.954760 0.3188608E+03
26 -1.145975 -1.300773 2.923389 0.3188345E+03
27 1.168526 2.962078 -1.303874 0.3189459E+03
28 1.447221 -3.186037 1.534052 0.3193206E+03
29 3.400543 0.126692 2.116096 0.3191187E+03
30 -3.451480 -2.149011 -0.010149 0.3189492E+03
31 3.403905 0.093156 -2.105319 0.3190446E+03
32 -3.398555 2.245554 -0.001099 0.3189223E+03
33 1.472432 1.394347 3.453503 0.3189806E+03
34 1.524611 -1.295485 -3.470295 0.3189674E+03
35 -1.465178 3.476863 1.344528 0.3190083E+03
36 -1.813332 -3.639861 -1.689671 0.3194055E+03
37 -1.775154 -3.651804 1.623244 0.3192655E+03
38 -1.471305 3.482774 -1.334272 0.3190129E+03
39 1.557903 -1.273410 3.468872 0.3189165E+03
40 1.474803 1.378770 -3.422973 0.3189196E+03
41 -0.192351 -0.004166 5.258231 0.3192808E+03
42 3.879004 -2.721452 -2.527908 0.3193532E+03
43 -0.188944 0.011864 -5.257734 0.3192790E+03
44 0.228179 5.336045 -0.006044 0.3193839E+03
45 3.945965 -2.633344 2.540507 0.3192241E+03
46 3.761264 2.845672 -2.545340 0.3192634E+03
47 -3.749031 2.548082 -2.811783 0.3192496E+03
48 -3.837949 -2.302681 2.780520 0.3192213E+03
49 -3.901656 -2.301204 -2.821869 0.3193568E+03
50 -3.744992 2.523846 2.799674 0.3192503E+03
51 3.756965 2.889145 2.563189 0.3193926E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.414281 -0.085068 -0.022054 0.4800655E-02 0.1996034E-01 0.2043825E-03 0.4716422E+00 -0.7449895E+00 0.3718979E-02 -0.2447874E-02 0.1271106E-02
53 -1.803759 2.606223 -0.001493 0.1196730E-01 0.5417430E-01 0.1095614E-02 0.7964284E+00 -0.5809509E+00 0.1082680E-01 -0.8110020E-02 0.2716777E-02
72 -1.179852 -0.019033 -1.565263 0.4986597E-02 0.2058084E-01 0.1541632E-03 0.4873309E+00 -0.3404124E+00 0.3848043E-02 -0.2550877E-02 0.1297167E-02
75 -0.230285 -2.282704 -1.523778 0.2618079E-02 0.1060299E-01 0.6532361E-04 0.3232136E+00 -0.4945213E+00 0.1909957E-02 -0.1169168E-02 0.7407893E-03
76 -0.150416 -2.290801 1.479907 0.2631839E-02 0.1052799E-01 0.6713613E-04 0.3283726E+00 -0.5408291E+00 0.1898710E-02 -0.1165424E-02 0.7332862E-03
83 -1.150339 -0.001386 1.584231 0.5278053E-02 0.2196648E-01 0.1726022E-03 0.5019290E+00 -0.2901927E+00 0.4120481E-02 -0.2749341E-02 0.1371140E-02
91 0.043444 1.622675 1.621394 0.4262810E-02 0.1769745E-01 0.1363227E-03 0.4363775E+00 -0.3234137E+00 0.3271358E-02 -0.2118352E-02 0.1153006E-02
102 2.323516 0.081941 0.010687 0.3693982E-02 0.1519866E-01 0.9981117E-04 0.4002204E+00 -0.3202653E+00 0.2786561E-02 -0.1773456E-02 0.1013104E-02
121 0.010833 1.633180 -1.605526 0.4320563E-02 0.1802863E-01 0.1411342E-03 0.4380776E+00 -0.3344429E+00 0.3333852E-02 -0.2160547E-02 0.1173305E-02
125 1.123918 1.498927 0.026602 0.4025254E-02 0.1627143E-01 0.9820108E-04 0.4313631E+00 -0.1252276E+00 0.3004359E-02 -0.1940860E-02 0.1063498E-02
136 1.840582 -0.013162 -2.522935 0.1143620E-01 0.5152745E-01 0.1022044E-02 0.7763264E+00 -0.4578102E+00 0.1025466E-01 -0.7627465E-02 0.2627199E-02
138 1.842870 0.036897 2.527724 0.1145173E-01 0.5177260E-01 0.1007969E-02 0.7743999E+00 -0.4385711E+00 0.1029930E-01 -0.7655441E-02 0.2643854E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.143803 1.702185 -0.052608 0.2477706E-01 0.9562645E-01 0.1254590E-01 0.1517463E+01 -0.4181910E+01 0.2198397E-01 -0.2006133E-01 0.1922639E-02
55 -2.004992 2.910196 0.002102 0.1254275E-01 0.5914043E-01 0.2130917E-02 0.7889505E+00 -0.1178762E+01 0.1180086E-01 -0.8816608E-02 0.2984249E-02
60 -2.192504 -1.744072 -0.238995 0.2709125E-01 0.1100680E+00 0.1574042E-01 0.1529915E+01 -0.3167448E+01 0.2536111E-01 -0.2320522E-01 0.2155887E-02
61 3.021025 0.085804 0.097389 0.4622415E-02 0.1869191E-01 0.4291239E-03 0.4728692E+00 -0.5150153E+01 0.3483604E-02 -0.2294229E-02 0.1189375E-02
64 -0.226349 -2.532616 -1.927009 0.2824512E-02 0.1134592E-01 0.1095981E-03 0.3427778E+00 -0.1494416E+01 0.2053033E-02 -0.1269587E-02 0.7834461E-03
65 -0.172807 -2.565312 1.929760 0.2895393E-02 0.1142897E-01 0.1129499E-03 0.3546382E+00 -0.1521720E+01 0.2073709E-02 -0.1290176E-02 0.7835328E-03
67 -1.728126 -0.023784 0.750817 0.9780262E-02 0.4152848E-01 0.1417967E-02 0.7421948E+00 -0.1480721E+01 0.8205673E-02 -0.6029226E-02 0.2176447E-02
68 -1.754471 0.009431 2.454782 0.1166051E-01 0.5687539E-01 0.2203395E-02 0.7264709E+00 -0.1284841E+01 0.1120083E-01 -0.8182808E-02 0.3018019E-02
69 -0.644270 -0.860618 -1.529578 0.9033383E-02 0.3839542E-01 0.1201640E-02 0.7032090E+00 -0.1470349E+01 0.7524237E-02 -0.5449619E-02 0.2074618E-02
70 -0.606228 -0.857240 1.534587 0.9872494E-02 0.4252101E-01 0.1450757E-02 0.7362993E+00 -0.1452207E+01 0.8391344E-02 -0.6152434E-02 0.2238910E-02
71 -1.046705 2.421603 0.560883 0.2351940E-01 0.9246752E-01 0.1143897E-01 0.1438802E+01 -0.3804507E+01 0.2095469E-01 -0.1879250E-01 0.2162190E-02
73 0.519012 1.541934 -0.829711 0.7466145E-02 0.3083365E-01 0.7432222E-03 0.6374051E+00 -0.1422764E+01 0.5957839E-02 -0.4207265E-02 0.1750574E-02
74 -1.755683 -0.037523 -0.751898 0.8902280E-02 0.3724290E-01 0.1162861E-02 0.7075195E+00 -0.1504648E+01 0.7305071E-02 -0.5299415E-02 0.2005655E-02
77 1.701977 0.774328 0.020953 0.6217340E-02 0.2466064E-01 0.4737125E-03 0.5874216E+00 -0.1417442E+01 0.4713698E-02 -0.3262236E-02 0.1451462E-02
81 -0.575470 0.798446 -1.561864 0.8634460E-02 0.3591422E-01 0.9898745E-03 0.6972770E+00 -0.1402999E+01 0.7029127E-02 -0.5079698E-02 0.1949428E-02
82 2.108723 -0.105334 1.672732 0.2052137E-01 0.8107910E-01 0.9332809E-02 0.1307319E+01 -0.7086553E+01 0.1792969E-01 -0.1558961E-01 0.2340082E-02
84 -0.561168 0.777982 1.574200 0.8806480E-02 0.3663597E-01 0.1032895E-02 0.7063870E+00 -0.1405847E+01 0.7184294E-02 -0.5209595E-02 0.1974699E-02
90 1.352795 -0.819600 2.201727 0.2583136E-01 0.1004312E+00 0.1332910E-01 0.1548781E+01 -0.3327061E+01 0.2321961E-01 -0.2133143E-01 0.1888187E-02
92 -0.199145 -2.559975 1.167615 0.2734488E-02 0.1082539E-01 0.8765026E-04 0.3403791E+00 -0.1315300E+01 0.1957763E-02 -0.1209178E-02 0.7485854E-03
93 2.057037 0.052690 2.858220 0.1215738E-01 0.5706708E-01 0.2051604E-02 0.7761775E+00 -0.1215931E+01 0.1135677E-01 -0.8446772E-02 0.2909999E-02
94 1.333053 0.753578 -2.161754 0.2261430E-01 0.8460882E-01 0.9078515E-02 0.1472887E+01 -0.2907996E+01 0.1929394E-01 -0.1743567E-01 0.1858267E-02
96 1.394738 0.784241 2.133567 0.2052567E-01 0.7713576E-01 0.6870053E-02 0.1374631E+01 -0.2288361E+01 0.1727401E-01 -0.1526408E-01 0.2009928E-02
97 2.104173 -0.285783 -1.667286 0.1985851E-01 0.7475355E-01 0.6737878E-02 0.1342433E+01 -0.2521295E+01 0.1664024E-01 -0.1459210E-01 0.2048145E-02
99 1.786144 2.542221 0.011474 0.1227470E-01 0.6147598E-01 0.2514874E-02 0.7321378E+00 -0.1246647E+01 0.1212137E-01 -0.8873739E-02 0.3247628E-02
104 1.730109 -2.816152 0.020839 0.7287611E-02 0.3294481E-01 0.1087601E-02 0.5729739E+00 -0.1857910E+01 0.6277323E-02 -0.4318444E-02 0.1958879E-02
109 -2.996032 -0.345216 -0.016119 0.5155449E-02 0.2102568E-01 0.3670945E-03 0.5042439E+00 -0.1443939E+01 0.3946033E-02 -0.2635646E-02 0.1310387E-02
118 -1.089593 2.397154 -0.580729 0.2309250E-01 0.9115814E-01 0.1153544E-01 0.1415585E+01 -0.5042397E+01 0.2056978E-01 -0.1835002E-01 0.2219756E-02
119 -1.784430 0.022151 -2.469362 0.1157229E-01 0.5634791E-01 0.2183757E-02 0.7240481E+00 -0.1295703E+01 0.1109126E-01 -0.8095543E-02 0.2995718E-02
122 1.377575 -0.856980 -2.156811 0.2389290E-01 0.9281421E-01 0.1037815E-01 0.1471567E+01 -0.2460610E+01 0.2115997E-01 -0.1911638E-01 0.2043587E-02
123 0.542008 1.534359 0.856813 0.7158207E-02 0.2930033E-01 0.6800389E-03 0.6252895E+00 -0.1436662E+01 0.5646770E-02 -0.3968459E-02 0.1678311E-02
124 -0.094976 2.196534 2.012945 0.5293814E-02 0.2184543E-01 0.5743016E-03 0.5072248E+00 -0.4290665E+01 0.4102594E-02 -0.2743831E-02 0.1358763E-02
126 -0.122393 2.214836 -1.992721 0.5367513E-02 0.2232535E-01 0.5808877E-03 0.5078905E+00 -0.3258798E+01 0.4193343E-02 -0.2805348E-02 0.1387994E-02
133 1.672838 -0.790756 -0.012275 0.8147673E-02 0.3450966E-01 0.9190178E-03 0.6587619E+00 -0.1408855E+01 0.6698844E-02 -0.4770275E-02 0.1928569E-02
139 -0.295568 -2.600609 -1.149313 0.2802527E-02 0.1124953E-01 0.9041517E-04 0.3412414E+00 -0.1303117E+01 0.2034873E-02 -0.1257362E-02 0.7775109E-03
150 2.044879 0.010293 -2.839380 0.1205018E-01 0.5625172E-01 0.2002285E-02 0.7758902E+00 -0.1219191E+01 0.1119383E-01 -0.8324739E-02 0.2869095E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.214645 -3.358838 -1.570860 0.4476834E-02 0.1744513E-01 0.5660512E-03 0.4803495E+00 0.1205057E+00 0.3256678E-02 -0.2152074E-02 0.1104604E-02
57 -2.099370 -2.911962 1.651193 0.2317688E+00 0.8918466E+00 0.2987173E+01 0.6756910E+01 0.1197803E-01 0.3997297E+00 -0.5764978E+00 -0.1767681E+00
58 -1.828333 -1.636892 -2.358727 0.1170191E+00 0.4832935E+00 0.7279226E+00 0.3991752E+01 0.1527026E-01 0.1609317E+00 -0.2010401E+00 -0.4010836E-01
59 -1.759330 -1.648584 -0.848538 0.4032245E-01 0.1632687E+00 0.6467143E-01 0.2001190E+01 0.4270828E-01 0.4082527E-01 -0.4083337E-01 -0.8098761E-05
62 -1.717996 -1.640782 0.833347 0.5328090E-01 0.2136354E+00 0.1199597E+00 0.2433469E+01 0.1026208E-01 0.5726737E-01 -0.6112589E-01 -0.3858516E-02
63 -1.770823 -1.638463 2.330160 0.1296663E+00 0.5407561E+00 0.9313062E+00 0.4233084E+01 0.1333395E-01 0.1855038E+00 -0.2358185E+00 -0.5031475E-01
66 -2.801249 -0.929941 -1.674987 0.6818675E-01 0.2885659E+00 0.2261874E+00 0.2717700E+01 0.4409436E-02 0.8077079E-01 -0.8940011E-01 -0.8629323E-02
78 -0.584629 -0.676755 -3.206167 0.1527505E+00 0.6471413E+00 0.1331796E+01 0.4647848E+01 0.2250733E-01 0.2331825E+00 -0.3045796E+00 -0.7139716E-01
79 -0.559962 -0.682707 3.195940 0.1493076E+00 0.6345853E+00 0.1273365E+01 0.4563097E+01 0.2077723E-01 0.2264173E+00 -0.2941883E+00 -0.6777098E-01
80 -0.055116 0.004959 -4.465547 0.2377857E+00 0.8781151E+00 0.3064316E+01 0.7162061E+01 0.1647009E-02 0.4083989E+00 -0.5972691E+00 -0.1888702E+00
85 -0.052238 -0.000423 4.467304 0.2380426E+00 0.8797486E+00 0.3072195E+01 0.7161639E+01 0.1166425E-02 0.4091432E+00 -0.5983492E+00 -0.1892060E+00
86 -0.566104 0.715514 -3.210970 0.1396587E+00 0.5829755E+00 0.1084916E+01 0.4443680E+01 0.9468377E-02 0.2051025E+00 -0.2644610E+00 -0.5935858E-01
87 -0.429552 0.451362 0.010189 0.1947785E+00 0.6388573E+00 0.1958929E+01 0.7059559E+01 0.1190850E-02 0.2943950E+00 -0.4290757E+00 -0.1346807E+00
88 -0.558799 0.711127 3.212795 0.1441884E+00 0.6025014E+00 0.1163239E+01 0.4534599E+01 0.1116389E-01 0.2142545E+00 -0.2778837E+00 -0.6362915E-01
89 1.698296 0.817262 1.572269 0.2569165E-01 0.1020488E+00 0.2064819E-01 0.1510516E+01 0.7298230E-01 0.2343089E-01 -0.2134959E-01 0.2081302E-02
95 1.684197 0.809689 -1.541857 0.2969192E-01 0.1109185E+00 0.2631991E-01 0.1768777E+01 0.4298094E-01 0.2666100E-01 -0.2559238E-01 0.1068619E-02
98 1.833257 2.374466 -1.554576 0.1316193E+00 0.5539936E+00 0.9594104E+00 0.4236181E+01 0.1182556E-01 0.1901163E+00 -0.2417342E+00 -0.5161791E-01
100 1.839553 2.395936 1.575727 0.1262069E+00 0.5287361E+00 0.8588892E+00 0.4138532E+01 0.1156623E-01 0.1792973E+00 -0.2264106E+00 -0.4711329E-01
101 2.835374 1.748349 -0.866855 0.1445825E+00 0.6034690E+00 0.1171970E+01 0.4547974E+01 0.1834035E-01 0.2149349E+00 -0.2790025E+00 -0.6406763E-01
103 2.832474 1.766616 0.895625 0.1263731E+00 0.5266519E+00 0.8605535E+00 0.4164029E+01 0.1655811E-01 0.1791501E+00 -0.2266371E+00 -0.4748709E-01
105 3.226455 2.334218 -2.232695 0.2370447E+00 0.8511704E+00 0.2979585E+01 0.7350445E+01 0.6741995E-02 0.4025485E+00 -0.5923044E+00 -0.1897559E+00
106 3.217627 2.369440 2.254262 0.2263641E+00 0.7972864E+00 0.2654170E+01 0.7266825E+01 0.7043332E-02 0.3742869E+00 -0.5492522E+00 -0.1749653E+00
107 1.901418 -2.548189 -1.639527 0.2253502E+00 0.8572701E+00 0.2788221E+01 0.6707985E+01 0.1923750E-01 0.3824848E+00 -0.5506521E+00 -0.1681673E+00
108 3.296651 -2.272777 2.219985 0.2304230E+00 0.8396295E+00 0.2836577E+01 0.7107800E+01 0.1672056E-01 0.3886015E+00 -0.5672957E+00 -0.1786941E+00
110 -1.709890 1.510810 0.843759 0.4386735E-01 0.1720893E+00 0.7238337E-01 0.2184884E+01 0.2245701E-01 0.4434801E-01 -0.4567370E-01 -0.1325690E-02
111 -2.987704 2.047518 0.792579 0.1405083E+00 0.5554554E+00 0.1045665E+01 0.4711223E+01 0.3813543E-01 0.2016123E+00 -0.2643608E+00 -0.6274849E-01
112 -0.159196 -3.384391 1.575547 0.4456304E-02 0.1703494E-01 0.5377587E-03 0.4881619E+00 0.1316414E+00 0.3185648E-02 -0.2112562E-02 0.1073086E-02
113 -3.273027 -2.186193 -2.314378 0.2196431E+00 0.8014774E+00 0.2557832E+01 0.6874657E+01 0.1821951E-01 0.3631580E+00 -0.5259466E+00 -0.1627886E+00
114 -3.214830 -2.183435 2.275677 0.2291183E+00 0.8518911E+00 0.2846935E+01 0.6939508E+01 0.2217526E-01 0.3883029E+00 -0.5636330E+00 -0.1753301E+00
115 -3.006524 -2.097005 -0.815630 0.1337030E+00 0.5079744E+00 0.9017061E+00 0.4742490E+01 0.4543733E-01 0.1850400E+00 -0.2430865E+00 -0.5804645E-01
116 -2.979813 -2.093063 0.776928 0.1385134E+00 0.5343019E+00 0.9992932E+00 0.4782404E+01 0.4009321E-01 0.1955189E+00 -0.2574624E+00 -0.6194348E-01
117 -2.751270 -0.928700 1.639451 0.7568145E-01 0.3167612E+00 0.2812317E+00 0.2945757E+01 0.4651808E-02 0.9167277E-01 -0.1041552E+00 -0.1248246E-01
120 -0.473685 -0.584407 0.010824 0.2058851E+00 0.7536210E+00 0.2432826E+01 0.6563999E+01 0.3515558E-01 0.3317188E+00 -0.4750323E+00 -0.1433135E+00
127 0.859234 -0.687378 -3.480336 0.1493890E+00 0.5958300E+00 0.1199967E+01 0.4864318E+01 0.5793043E-01 0.2200678E+00 -0.2911780E+00 -0.7111027E-01
128 0.880975 -0.672023 3.480697 0.1463491E+00 0.5864408E+00 0.1151517E+01 0.4775722E+01 0.5671312E-01 0.2144351E+00 -0.2822600E+00 -0.6782487E-01
129 1.478036 -3.085872 0.026478 0.7661572E-02 0.3159504E-01 0.1721276E-02 0.6494177E+00 0.5136289E+00 0.6120772E-02 -0.4342785E-02 0.1777988E-02
130 1.945784 -2.570504 1.676696 0.2354943E+00 0.9035766E+00 0.3093528E+01 0.6848818E+01 0.1148988E-01 0.4084474E+00 -0.5910007E+00 -0.1825533E+00
131 1.983983 -1.553128 -2.683374 0.1189671E+00 0.4565655E+00 0.7039307E+00 0.4343319E+01 0.2704116E-01 0.1587196E+00 -0.2032979E+00 -0.4457828E-01
132 1.643489 -0.961228 -1.523347 0.3298023E-01 0.1306060E+00 0.3890860E-01 0.1789531E+01 0.4439958E-01 0.3150616E-01 -0.3036080E-01 0.1145355E-02
134 1.657973 -0.957396 1.527236 0.3672212E-01 0.1391142E+00 0.4609421E-01 0.2009654E+01 0.4572114E-01 0.3483450E-01 -0.3489046E-01 -0.5595629E-04
135 2.009105 -1.529238 2.692727 0.1294426E+00 0.5030958E+00 0.8658673E+00 0.4536884E+01 0.2237559E-01 0.1789529E+00 -0.2321319E+00 -0.5317899E-01
137 -1.968154 2.693236 1.504185 0.1226214E+00 0.4902371E+00 0.7787482E+00 0.4254198E+01 0.2049550E-01 0.1686048E+00 -0.2146502E+00 -0.4604547E-01
140 0.573072 3.266583 0.682078 0.1342237E+00 0.5551586E+00 0.9742648E+00 0.4367619E+01 0.1668655E-01 0.1935565E+00 -0.2483233E+00 -0.5476683E-01
141 0.077767 4.538646 -0.004899 0.2252749E+00 0.8044785E+00 0.2653887E+01 0.7144196E+01 0.3569822E-03 0.3735527E+00 -0.5459859E+00 -0.1724331E+00
142 2.961391 -0.837603 -1.969924 0.7596128E-01 0.3099017E+00 0.2739781E+00 0.3029537E+01 0.1829275E-02 0.9076941E-01 -0.1040634E+00 -0.1329397E-01
143 2.788369 -1.722976 -0.858763 0.1283768E+00 0.5199707E+00 0.8720206E+00 0.4329576E+01 0.8838625E-02 0.1804640E+00 -0.2309353E+00 -0.5047131E-01
144 2.803265 -1.710392 0.863651 0.1454154E+00 0.5917201E+00 0.1163083E+01 0.4682891E+01 0.8888728E-02 0.2140767E+00 -0.2802234E+00 -0.6614669E-01
145 2.973968 -0.804166 1.978858 0.8035194E-01 0.3247391E+00 0.3079381E+00 0.3174966E+01 0.7717799E-03 0.9708301E-01 -0.1129812E+00 -0.1589823E-01
146 -1.976809 2.697789 -1.507381 0.1197472E+00 0.4802152E+00 0.7415228E+00 0.4174644E+01 0.1640504E-01 0.1635662E+00 -0.2070785E+00 -0.4351238E-01
147 -1.716515 1.513792 -0.841652 0.4039354E-01 0.1562535E+00 0.5843743E-01 0.2097184E+01 0.1803816E-01 0.3969610E-01 -0.4032883E-01 -0.6327253E-03
148 -0.818089 3.524625 0.703827 0.1396682E+00 0.5467145E+00 0.1007263E+01 0.4738947E+01 0.4685224E-01 0.1990712E+00 -0.2614638E+00 -0.6239259E-01
149 -0.822009 3.528059 -0.702169 0.1424191E+00 0.5599903E+00 0.1055395E+01 0.4779470E+01 0.4912473E-01 0.2048507E+00 -0.2697039E+00 -0.6485316E-01
151 0.573524 3.258529 -0.680440 0.1358613E+00 0.5652772E+00 0.1005403E+01 0.4377017E+01 0.1894578E-01 0.1973057E+00 -0.2532921E+00 -0.5598640E-01
152 0.452106 -0.039637 -2.347941 0.4752743E-01 0.1882294E+00 0.8889596E-01 0.2282967E+01 0.1165700E-01 0.4927662E-01 -0.5149590E-01 -0.2219278E-02
153 0.464037 -0.045199 2.354031 0.4802959E-01 0.1899654E+00 0.9085874E-01 0.2302078E+01 0.1169929E-01 0.4988237E-01 -0.5227338E-01 -0.2391019E-02
154 0.835663 0.738334 3.473193 0.1408566E+00 0.5587333E+00 0.1051723E+01 0.4702954E+01 0.3849808E-01 0.2026096E+00 -0.2655358E+00 -0.6292626E-01
155 3.241647 -2.326536 -2.206613 0.2197657E+00 0.7935168E+00 0.2538773E+01 0.6950085E+01 0.1567026E-01 0.3620448E+00 -0.5257105E+00 -0.1636656E+00
156 0.280661 -0.082711 -0.506944 0.1975043E+00 0.6595500E+00 0.2068344E+01 0.6998309E+01 0.2802482E-02 0.3022473E+00 -0.4396071E+00 -0.1373598E+00
157 -0.504587 2.395025 0.004035 0.3319626E-01 0.1356133E+00 0.4011958E-01 0.1742313E+01 0.1396389E-01 0.3244724E-01 -0.3099117E-01 0.1456074E-02
158 1.989112 1.534720 -2.679338 0.1387706E+00 0.5485660E+00 0.1017118E+01 0.4672471E+01 0.2569063E-01 0.1982260E+00 -0.2593104E+00 -0.6108445E-01
159 1.992592 1.561439 2.704202 0.1297054E+00 0.5088837E+00 0.8601028E+00 0.4500472E+01 0.3768556E-01 0.1802397E+00 -0.2332584E+00 -0.5301874E-01
160 -1.801479 1.568549 2.360944 0.1376596E+00 0.5715981E+00 0.1052883E+01 0.4424526E+01 0.9077945E-02 0.2006434E+00 -0.2583874E+00 -0.5774392E-01
161 -1.808915 1.577889 -2.369602 0.1421234E+00 0.5890399E+00 0.1126188E+01 0.4528050E+01 0.1023626E-01 0.2093068E+00 -0.2713535E+00 -0.6204677E-01
162 0.831480 0.726702 -3.455072 0.1391488E+00 0.5534675E+00 0.1025744E+01 0.4652150E+01 0.3664445E-01 0.1995285E+00 -0.2606901E+00 -0.6116161E-01
163 3.007621 0.890645 2.006975 0.1723772E+00 0.6736012E+00 0.1590554E+01 0.5461896E+01 0.5554376E-01 0.2655643E+00 -0.3627284E+00 -0.9716404E-01
164 -2.816439 0.898143 -1.672142 0.1945796E+00 0.7907336E+00 0.2156531E+01 0.5693924E+01 0.2296285E-01 0.3193880E+00 -0.4410926E+00 -0.1217046E+00
165 -2.791242 0.886891 1.651146 0.1905353E+00 0.7778083E+00 0.2069356E+01 0.5589415E+01 0.2307146E-01 0.3107803E+00 -0.4271085E+00 -0.1163282E+00
166 3.015156 0.847253 -1.987692 0.1843819E+00 0.7229700E+00 0.1864821E+01 0.5693204E+01 0.4589415E-01 0.2919956E+00 -0.4032488E+00 -0.1112532E+00
167 0.285857 -0.090897 0.520069 0.1968208E+00 0.6544821E+00 0.2040882E+01 0.7011869E+01 0.7542566E-02 0.3002946E+00 -0.4369687E+00 -0.1366741E+00
168 -2.991849 2.049388 -0.803126 0.1373643E+00 0.5420065E+00 0.9934241E+00 0.4649417E+01 0.3349877E-01 0.1953350E+00 -0.2551684E+00 -0.5983340E-01
169 -2.154903 -2.900698 -1.709391 0.2208806E+00 0.8440483E+00 0.2673769E+01 0.6589338E+01 0.1266967E-01 0.3724130E+00 -0.5338140E+00 -0.1614010E+00
170 -3.206164 2.222755 -2.312685 0.2345036E+00 0.8579346E+00 0.2949441E+01 0.7162669E+01 0.8351202E-02 0.3990350E+00 -0.5835863E+00 -0.1845514E+00
171 -3.199107 2.207838 2.297439 0.2343878E+00 0.8620472E+00 0.2957403E+01 0.7122633E+01 0.8104803E-02 0.3995098E+00 -0.5835078E+00 -0.1839980E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 153 1 13 2.386849 2.388215 27
2 88 1 24 1.929307 1.929803 25
3 79 1 26 1.913167 1.913614 24
4 154 1 33 1.947873 1.948457 26
5 128 1 39 1.931878 1.932495 28
6 85 1 41 1.746360 1.746366 21
7 167 2 13 1.571328 1.571363 21
8 120 2 14 1.548873 1.548982 21
9 156 2 15 1.569781 1.569843 23
10 87 2 16 1.576011 1.576028 22
11 152 3 15 2.390287 2.391688 27
12 78 3 23 1.904443 1.904928 24
13 86 3 25 1.941951 1.942387 23
14 127 3 34 1.924345 1.924947 27
15 162 3 40 1.952185 1.952749 23
16 80 3 43 1.746781 1.746787 21
17 157 4 16 2.520027 2.521085 29
18 140 4 22 1.935203 1.935811 25
19 151 4 27 1.929323 1.929898 25
20 148 4 35 1.929073 1.929770 25
21 149 4 38 1.920724 1.921401 25
22 141 4 44 1.741124 1.741140 25
23 134 5 13 2.500492 2.501580 29
24 144 5 18 1.926659 1.927154 24
25 130 5 28 1.750520 1.750550 24
26 145 5 29 2.174605 2.175114 25
27 135 5 39 1.982137 1.982705 25
28 108 5 45 1.759242 1.759272 21
29 95 6 15 2.597418 2.598437 29
30 101 6 20 1.927295 1.927738 23
31 98 6 27 1.965596 1.966067 25
32 166 6 31 1.843904 1.844273 23
33 158 6 40 1.953236 1.953795 26
34 105 6 46 1.748450 1.748459 21
35 147 7 16 2.462344 2.463336 29
36 164 7 19 1.816934 1.817284 22
37 161 7 25 1.935053 1.935379 23
38 168 7 32 1.958055 1.958574 23
39 146 7 38 2.013742 2.014318 25
40 170 7 47 1.752286 1.752301 22
41 62 8 14 2.334914 2.336562 27
42 117 8 17 2.189042 2.189408 25
43 63 8 26 1.968476 1.968903 25
44 116 8 30 1.955457 1.956051 24
45 57 8 37 1.755952 1.755966 23
46 114 8 48 1.761242 1.761262 22
47 59 9 14 2.432428 2.434037 27
48 66 9 19 2.210483 2.211003 25
49 58 9 23 1.986834 1.987453 27
50 115 9 30 1.946607 1.947353 23
51 169 9 36 1.747699 1.747749 22
52 113 9 49 1.750917 1.750959 22
53 110 10 16 2.425890 2.426920 29
54 165 10 17 1.824347 1.824727 22
55 160 10 24 1.947465 1.947786 23
56 111 10 32 1.948866 1.949406 26
57 137 10 35 2.004539 2.005109 28
58 171 10 50 1.752381 1.752395 23
59 89 11 13 2.638219 2.639020 29
60 103 11 20 1.956747 1.957321 23
61 100 11 22 1.959398 1.960140 26
62 163 11 29 1.844788 1.845358 22
63 159 11 33 1.956814 1.957502 23
64 106 11 51 1.739581 1.739590 20
65 132 12 15 2.525873 2.526989 29
66 143 12 18 1.952216 1.952778 24
67 107 12 21 1.740966 1.741042 21
68 142 12 31 2.176811 2.177549 25
69 131 12 34 1.993706 1.994490 25
70 155 12 42 1.750859 1.750906 23
71 129 21 28 3.002618 3.012615 33
72 56 21 36 3.234232 3.235790 35
73 112 28 37 3.257084 3.258784 35

Timing

Factor
Cpu 48420.83
System 391.31
Elapsed 49677.36


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