GENERAL INFO

Title: /SiMo Si01Mo09O34-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114640
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo9O34Si
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 0.36
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -269.6251 eV
Kinetic Energy 353.2452 eV
Coulomb (Steric+OrbInt) Energy -98.1624 eV
XC Energy -317.9895 eV
Solvation -61.0834 eV
Total Bonding Energy -393.6152 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082865
Orthogonalized Fragments: 0.00037208791257
SCF: 0.00016171300366

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
-23.88185069 -2.23563351 -0.84702236 24.00121448

Quadrupole moment

XX YY ZZ XY XZ YZ
74.78968825 18.56243818 -4.97255610 -31.77552507 -1.19036136 -43.01416318

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.950474 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.701 39.781 196.209 283.692
Internal Energy (kcal.mol-1): 0.889 0.889 122.806 124.584
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.223 194.184
G (kJ.mol-1 // kcal.mol-1) -37808.2 // -9036.4

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.621957 -3.026989 -1.930257
Mo -0.624465 3.045449 1.740587
Mo 2.978400 -0.755141 1.924774
Mo -0.160691 -0.062121 -3.514601
Mo 2.444295 2.635581 0.150240
Mo -0.062710 -0.115766 3.566845
Mo 0.355706 -3.045780 1.832668
Mo 2.944701 -0.466713 -1.898418
Mo -0.437169 3.207866 -1.668561
O -0.140066 0.096490 -5.271069
O 3.883308 3.628951 -0.006815
O -0.036442 0.160585 5.305705
O 0.510552 -0.651722 -1.368289
O -1.750029 -0.042546 0.003162
O 0.274734 1.653205 0.052547
O 0.540721 -0.723305 1.354007
O -1.373794 -3.036805 1.418864
O 0.073925 1.726435 -2.952281
O -1.773906 -0.157989 3.153178
O 2.846655 1.324346 -1.360334
O -2.145130 2.229200 -1.571619
O 3.146284 -0.928501 0.003218
O -2.191506 2.234493 1.572360
O 0.942241 -3.280629 0.039409
O 0.137313 1.764004 2.925911
O -1.273737 -3.046283 -1.342575
O 2.951675 1.318470 1.305623
O -1.862006 -0.255142 -3.128420
O 2.021492 -0.218526 -3.485366
O -0.892311 4.449199 -2.809143
O 1.392682 3.541147 -1.406536
O 0.186478 -2.050440 3.540087
O 2.419357 -2.437124 -2.051676
O -0.862830 4.050139 -0.010951
O 2.484648 -2.498511 2.163235
O 0.626154 -4.645332 2.517313
O 2.095917 -0.087474 3.418669
O 0.106318 -2.134877 -3.495427
O 1.416447 3.640644 1.323967
O 0.800211 -4.671902 -2.503479
O 4.602792 -0.620915 -2.449735
O -0.931332 4.405233 2.813333
O 4.660279 -0.749196 2.433267
Si -0.063512 0.027010 0.013404
H -2.049269 0.536250 0.753759
H -2.082537 1.333649 -1.138553
H -1.382071 -2.944675 -0.357668

Total CPs

Type CP Number
3,-3 47
3,+3 11
3,+1 37
3,-1 72

CP type: (3,-3) Atom

CP # x y z rho
1 0.621957 -3.026989 -1.930257 0.1240651E+06
2 -0.624465 3.045449 1.740587 0.1240649E+06
3 2.978400 -0.755141 1.924774 0.1240651E+06
4 -0.160691 -0.062121 -3.514601 0.1240649E+06
5 2.444295 2.635581 0.150240 0.1240650E+06
6 -0.062710 -0.115766 3.566845 0.1240649E+06
7 0.355706 -3.045780 1.832668 0.1240650E+06
8 2.944701 -0.466713 -1.898418 0.1240650E+06
9 -0.437169 3.207866 -1.668561 0.1240650E+06
10 -0.140066 0.096490 -5.271069 0.3193156E+03
11 3.883308 3.628951 -0.006815 0.3193400E+03
12 -0.036442 0.160585 5.305705 0.3193235E+03
13 0.510552 -0.651722 -1.368289 0.3186982E+03
14 -1.750029 -0.042546 0.003162 0.3186293E+03
15 0.274734 1.653205 0.052547 0.3187037E+03
16 0.540721 -0.723305 1.354007 0.3187143E+03
17 -1.373794 -3.036805 1.418864 0.3193139E+03
18 0.073925 1.726435 -2.952281 0.3189922E+03
19 -1.773906 -0.157989 3.153178 0.3193822E+03
20 2.846655 1.324346 -1.360334 0.3190253E+03
21 -2.145130 2.229200 -1.571619 0.3187721E+03
22 3.146284 -0.928501 0.003218 0.3189910E+03
23 -2.191506 2.234493 1.572360 0.3193472E+03
24 0.942241 -3.280629 0.039409 0.3189914E+03
25 0.137313 1.764004 2.925911 0.3189844E+03
26 -1.273737 -3.046283 -1.342575 0.3187634E+03
27 2.951675 1.318470 1.305623 0.3191101E+03
28 -1.862006 -0.255142 -3.128420 0.3193946E+03
29 2.021492 -0.218526 -3.485366 0.3191351E+03
30 -0.892311 4.449199 -2.809143 0.3193728E+03
31 1.392682 3.541147 -1.406536 0.3191001E+03
32 0.186478 -2.050440 3.540087 0.3190309E+03
33 2.419357 -2.437124 -2.051676 0.3190749E+03
34 -0.862830 4.050139 -0.010951 0.3190630E+03
35 2.484648 -2.498511 2.163235 0.3191504E+03
36 0.626154 -4.645332 2.517313 0.3193213E+03
37 2.095917 -0.087474 3.418669 0.3191112E+03
38 0.106318 -2.134877 -3.495427 0.3190885E+03
39 1.416447 3.640644 1.323967 0.3191224E+03
40 0.800211 -4.671902 -2.503479 0.3193497E+03
41 4.602792 -0.620915 -2.449735 0.3193350E+03
42 -0.931332 4.405233 2.813333 0.3193312E+03
43 4.660279 -0.749196 2.433267 0.3193218E+03
44 -0.063512 0.027010 0.013404 0.1943362E+04
45 -2.049269 0.536250 0.753759 0.4462663E+00
46 -2.082537 1.333649 -1.138553 0.4427353E+00
47 -1.382071 -2.944675 -0.357668 0.4478939E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.544646 1.900795 0.020489 0.6141814E-02 0.2566929E-01 0.3207238E-03 0.5529601E+00 -0.5078964E+00 0.4869635E-02 -0.3321948E-02 0.1547687E-02
54 -0.961744 0.724226 1.672081 0.4603298E-02 0.1781115E-01 0.1164262E-03 0.4928367E+00 -0.2701280E+00 0.3334275E-02 -0.2215762E-02 0.1118513E-02
59 -0.798927 -1.750805 0.032069 0.3759354E-02 0.1440856E-01 0.1119005E-03 0.4346917E+00 -0.6323412E+00 0.2662397E-02 -0.1722653E-02 0.9397432E-03
70 1.228183 1.038816 1.704553 0.4213014E-02 0.1736892E-01 0.1352792E-03 0.4360087E+00 -0.4591114E+00 0.3210362E-02 -0.2078493E-02 0.1131868E-02
75 0.576883 3.345373 0.011883 0.1176194E-01 0.5261211E-01 0.1252902E-02 0.7967562E+00 -0.8279539E+00 0.1051531E-01 -0.7877595E-02 0.2637717E-02
87 1.516677 -1.613110 -0.067828 0.4595981E-02 0.1904929E-01 0.1607698E-03 0.4595838E+00 -0.4184585E+00 0.3539663E-02 -0.2317003E-02 0.1222660E-02
90 1.096043 1.198571 -1.604542 0.4565726E-02 0.1883362E-01 0.1565577E-03 0.4597577E+00 -0.4193601E+00 0.3499725E-02 -0.2291044E-02 0.1208681E-02
92 1.818181 0.385797 0.052375 0.4606935E-02 0.1770476E-01 0.1198127E-03 0.4964513E+00 -0.3954772E+00 0.3317024E-02 -0.2207859E-02 0.1109165E-02
128 -0.984120 0.686408 -1.652984 0.4650884E-02 0.1813942E-01 0.1341227E-03 0.4922839E+00 -0.6511769E+00 0.3395309E-02 -0.2255764E-02 0.1139546E-02
143 1.353958 -1.400621 2.695321 0.1131458E-01 0.4914219E-01 0.1081412E-02 0.7996308E+00 -0.7220741E+00 0.9827681E-02 -0.7369816E-02 0.2457865E-02
150 1.290462 -1.373460 -2.683615 0.1152432E-01 0.5108206E-01 0.1126019E-02 0.7931776E+00 -0.6979305E+00 0.1020189E-01 -0.7633268E-02 0.2568624E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 1.496830 0.655000 0.902174 0.7020606E-02 0.2696077E-01 0.5808512E-03 0.6579181E+00 -0.1446340E+01 0.5232544E-02 -0.3724896E-02 0.1507649E-02
50 -1.448292 1.141944 -2.452722 0.8571473E-02 0.3757676E-01 0.1147802E-02 0.6583440E+00 -0.1459860E+01 0.7293562E-02 -0.5192933E-02 0.2100629E-02
52 -1.097854 1.406925 -0.658834 0.1139053E-01 0.4605582E-01 0.1908031E-02 0.8627832E+00 -0.1606318E+01 0.9331644E-02 -0.7149333E-02 0.2182310E-02
53 0.962149 2.571753 -0.576324 0.2532017E-01 0.9747436E-01 0.1278067E-01 0.1543478E+01 -0.3627100E+01 0.2251446E-01 -0.2066032E-01 0.1854134E-02
56 -1.822642 2.433979 0.004936 0.6858413E-02 0.2848395E-01 0.7877864E-03 0.5989433E+00 -0.1780481E+01 0.5458169E-02 -0.3795351E-02 0.1662818E-02
58 -0.523444 -3.080404 0.085136 0.1445140E-01 0.6402550E-01 0.3406732E-02 0.9228049E+00 -0.1493082E+01 0.1313271E-01 -0.1025905E-01 0.2873665E-02
61 2.009154 -2.076673 0.321582 0.5710989E-02 0.2361932E-01 0.6011793E-03 0.5323509E+00 -0.2351786E+01 0.4460460E-02 -0.3016091E-02 0.1444370E-02
64 1.392619 -1.713825 1.747936 0.2120681E-01 0.7655693E-01 0.7464131E-02 0.1462472E+01 -0.2864566E+01 0.1742459E-01 -0.1570994E-01 0.1714645E-02
65 0.127623 1.024348 -1.514404 0.8601478E-02 0.3371650E-01 0.8917572E-03 0.7380046E+00 -0.1428078E+01 0.6656206E-02 -0.4883287E-02 0.1772920E-02
66 0.160036 0.905228 1.586347 0.9033632E-02 0.3533084E-01 0.9748362E-03 0.7642403E+00 -0.1423552E+01 0.7013525E-02 -0.5194341E-02 0.1819184E-02
67 -1.421280 1.197217 2.469021 0.8494095E-02 0.3859307E-01 0.1228731E-02 0.6313919E+00 -0.1478365E+01 0.7447485E-02 -0.5246702E-02 0.2200783E-02
68 -1.172790 -0.104368 1.619757 0.6673354E-02 0.2648379E-01 0.5794608E-03 0.6154696E+00 -0.1482744E+01 0.5093131E-02 -0.3565313E-02 0.1527817E-02
71 0.632582 2.655727 0.826570 0.2544973E-01 0.9611343E-01 0.1149327E-01 0.1578705E+01 -0.2633868E+01 0.2234119E-01 -0.2065401E-01 0.1687171E-02
72 1.574983 1.302573 2.235975 0.5101639E-02 0.2072304E-01 0.4423214E-03 0.5027390E+00 -0.1990471E+01 0.3887935E-02 -0.2595110E-02 0.1292825E-02
76 0.610358 3.500541 0.001017 0.1180923E-01 0.5354623E-01 0.1634878E-02 0.7881096E+00 -0.1117932E+01 0.1068272E-01 -0.7978877E-02 0.2703840E-02
78 1.187470 -0.393057 2.456809 0.2378484E-01 0.9116836E-01 0.1136150E-01 0.1486857E+01 -0.4122871E+01 0.2084283E-01 -0.1889356E-01 0.1949266E-02
79 -1.289699 -0.069276 -1.574645 0.5882627E-02 0.2413592E-01 0.5179727E-03 0.5473119E+00 -0.1575951E+01 0.4573064E-02 -0.3112149E-02 0.1460915E-02
81 1.129440 -0.381883 -2.491422 0.2466107E-01 0.9544066E-01 0.1245254E-01 0.1508573E+01 -0.4103852E+01 0.2190591E-01 -0.1995166E-01 0.1954254E-02
83 1.584545 -0.636599 -0.017106 0.8527871E-02 0.3290327E-01 0.9047567E-03 0.7454898E+00 -0.1502119E+01 0.6505923E-02 -0.4786028E-02 0.1719896E-02
84 -1.171779 1.364404 0.718483 0.1081952E-01 0.4335247E-01 0.1347134E-02 0.8412904E+00 -0.1328333E+01 0.8745079E-02 -0.6652041E-02 0.2093038E-02
86 1.420666 0.742773 -0.844175 0.7945674E-02 0.3070892E-01 0.7408417E-03 0.7099588E+00 -0.1429234E+01 0.6026574E-02 -0.4375916E-02 0.1650657E-02
88 0.570314 -1.718345 -0.053316 0.8211502E-02 0.3262464E-01 0.8332810E-03 0.7059465E+00 -0.1426012E+01 0.6397075E-02 -0.4637991E-02 0.1759084E-02
89 1.407977 1.762268 -1.997096 0.5633647E-02 0.2335846E-01 0.5595894E-03 0.5262010E+00 -0.1979161E+01 0.4405212E-02 -0.2970809E-02 0.1434403E-02
91 1.468702 1.204339 -2.267329 0.5687821E-02 0.2344394E-01 0.5855615E-03 0.5327120E+00 -0.2221967E+01 0.4427692E-02 -0.2994400E-02 0.1433292E-02
97 2.953440 0.577139 -0.016753 0.1165027E-01 0.5628399E-01 0.2137022E-02 0.7330302E+00 -0.1268301E+01 0.1109974E-01 -0.8128488E-02 0.2971255E-02
98 1.450392 -1.475381 2.869617 0.1142132E-01 0.5033314E-01 0.1544656E-02 0.7930242E+00 -0.1168522E+01 0.1005200E-01 -0.7520712E-02 0.2531287E-02
100 -1.196973 -1.505825 -0.592008 0.4689622E-02 0.1890863E-01 0.3877468E-03 0.4788318E+00 -0.2414230E+01 0.3528690E-02 -0.2330223E-02 0.1198467E-02
102 -0.321884 2.816847 0.058097 0.2560225E-01 0.9697877E-01 0.1320771E-01 0.1580277E+01 -0.4826675E+01 0.2254868E-01 -0.2085268E-01 0.1696008E-02
103 0.283743 -1.335263 -2.442003 0.2579180E-01 0.1017807E+00 0.1475139E-01 0.1524347E+01 -0.5778632E+01 0.2342800E-01 -0.2141082E-01 0.2017180E-02
105 1.581473 -1.379530 -1.714874 0.2260773E-01 0.8402471E-01 0.9141704E-02 0.1482408E+01 -0.3095848E+01 0.1919407E-01 -0.1738197E-01 0.1812106E-02
113 -1.415461 -1.738238 0.093627 0.4136254E-02 0.1565417E-01 0.2276219E-03 0.4691681E+00 -0.1657633E+01 0.2915047E-02 -0.1916551E-02 0.9984961E-03
117 1.395186 -1.481522 -2.864877 0.1167537E-01 0.5277033E-01 0.1688464E-02 0.7846467E+00 -0.1172351E+01 0.1052031E-01 -0.7848033E-02 0.2672275E-02
118 2.028574 -2.092957 -0.240795 0.5673501E-02 0.2371950E-01 0.5995821E-03 0.5243156E+00 -0.2184546E+01 0.4471438E-02 -0.3013001E-02 0.1458438E-02
125 -1.797616 0.170434 -1.602960 0.6491317E-02 0.2499891E-01 0.7952235E-03 0.6226540E+00 -0.5883798E+01 0.4815055E-02 -0.3380382E-02 0.1434673E-02
131 -1.908500 0.595632 1.799424 0.7749051E-02 0.2872271E-01 0.8445511E-03 0.7280066E+00 -0.1848199E+01 0.5658381E-02 -0.4136086E-02 0.1522296E-02
132 -2.056143 1.826940 0.034437 0.6927823E-02 0.2760573E-01 0.8072343E-03 0.6284564E+00 -0.2084773E+01 0.5323831E-02 -0.3746228E-02 0.1577603E-02
141 0.329940 -1.440414 2.384045 0.2776217E-01 0.1109044E+00 0.1769282E-01 0.1581563E+01 -0.7096050E+01 0.2579250E-01 -0.2385890E-01 0.1933604E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.318849 2.667662 -1.601430 0.1282228E+00 0.4850152E+00 0.8171762E+00 0.4632334E+01 0.1017789E+00 0.1744506E+00 -0.2276473E+00 -0.5319676E-01
55 -1.457556 2.609798 1.644929 0.2076320E+00 0.7955713E+00 0.2346643E+01 0.6306057E+01 0.2760982E-01 0.3416335E+00 -0.4843741E+00 -0.1427406E+00
57 -0.364295 -3.027277 -1.593534 0.1245447E+00 0.4630254E+00 0.7561011E+00 0.4622573E+01 0.1120887E+00 0.1663529E+00 -0.2169495E+00 -0.5059658E-01
60 -0.564968 -3.037653 1.609537 0.2049273E+00 0.7791225E+00 0.2267685E+01 0.6299997E+01 0.1409902E-01 0.3343733E+00 -0.4739659E+00 -0.1395927E+00
62 0.657592 -3.155836 0.880199 0.1466125E+00 0.5966146E+00 0.1166575E+01 0.4708376E+01 0.1573484E-01 0.2164810E+00 -0.2838084E+00 -0.6732736E-01
63 0.444482 -1.852358 1.568298 0.4814875E-01 0.1845964E+00 0.8944348E-01 0.2378839E+01 0.1616762E-01 0.4906294E-01 -0.5197678E-01 -0.2913844E-02
69 -2.076190 2.160176 0.015251 0.7120624E-02 0.2778901E-01 0.1149492E-02 0.6535371E+00 0.7418474E+00 0.5388215E-02 -0.3829179E-02 0.1559036E-02
73 0.532279 3.367355 -1.516678 0.1590121E+00 0.6157880E+00 0.1327720E+01 0.5222746E+01 0.6606536E-01 0.2366357E+00 -0.3193243E+00 -0.8268867E-01
74 0.442338 3.341679 1.513249 0.7854601E-01 0.3107439E+00 0.2856688E+00 0.3194607E+01 0.1653830E-01 0.9315334E-01 -0.1086207E+00 -0.1546737E-01
77 1.731990 -0.725396 1.617136 0.3599602E-01 0.1391511E+00 0.4507131E-01 0.1943348E+01 0.4852037E-01 0.3445931E-01 -0.3413084E-01 0.3284667E-03
80 0.976580 -0.148202 -3.482273 0.7457147E-01 0.2980728E+00 0.2574773E+00 0.3054302E+01 0.1961667E-01 0.8761232E-01 -0.1007064E+00 -0.1309412E-01
82 1.700055 -0.553172 -1.611273 0.3669974E-01 0.1404403E+00 0.4634032E-01 0.1988656E+01 0.5239834E-01 0.3504370E-01 -0.3497732E-01 0.6638113E-04
85 1.063840 -0.104370 3.470226 0.7891134E-01 0.3155234E+00 0.2920431E+00 0.3170643E+01 0.1530348E-01 0.9427107E-01 -0.1096613E+00 -0.1539022E-01
93 1.882022 3.094029 -0.663012 0.9545388E-01 0.3718766E+00 0.4366429E+00 0.3694341E+01 0.2602013E-01 0.1192227E+00 -0.1454763E+00 -0.2625357E-01
94 1.884800 3.159371 0.766698 0.1689543E+00 0.6412671E+00 0.1491799E+01 0.5548679E+01 0.6586543E-01 0.2551356E+00 -0.3499544E+00 -0.9481879E-01
95 2.438520 -0.338508 -2.730759 0.1704968E+00 0.6510685E+00 0.1529394E+01 0.5548558E+01 0.6051947E-01 0.2590319E+00 -0.3552966E+00 -0.9626476E-01
96 2.495529 -0.397193 2.706528 0.1677895E+00 0.6304503E+00 0.1457120E+01 0.5579178E+01 0.5012861E-01 0.2516332E+00 -0.3456537E+00 -0.9402058E-01
99 0.557400 -1.810420 -1.622256 0.4096388E-01 0.1612212E+00 0.6266174E-01 0.2080620E+01 0.8097726E-02 0.4084688E-01 -0.4138845E-01 -0.5415702E-03
101 -1.396883 -1.557238 -0.516931 0.4728384E-02 0.1884363E-01 0.4956365E-03 0.4871205E+00 0.7350268E+00 0.3523069E-02 -0.2335229E-02 0.1187839E-02
104 -0.011744 -1.143025 -3.485880 0.9431816E-01 0.3619412E+00 0.4218842E+00 0.3720780E+01 0.2445044E-01 0.1164362E+00 -0.1423871E+00 -0.2595088E-01
106 0.074561 -1.133495 3.533075 0.1334913E+00 0.5031025E+00 0.8933212E+00 0.4775788E+01 0.4530342E-01 0.1839634E+00 -0.2421511E+00 -0.5818774E-01
107 0.175246 -0.351017 -2.399054 0.5458762E-01 0.2089661E+00 0.1204116E+00 0.2590365E+01 0.1589797E-01 0.5738178E-01 -0.6252203E-01 -0.5140258E-02
108 0.237793 -0.409328 2.418897 0.4895652E-01 0.1873745E+00 0.9273998E-01 0.2409463E+01 0.5673286E-02 0.5004041E-01 -0.5323720E-01 -0.3196788E-02
109 -0.147066 0.019908 -4.451642 0.2122792E+00 0.7942867E+00 0.2423180E+01 0.6553626E+01 0.1655817E-01 0.3492752E+00 -0.4999787E+00 -0.1507035E+00
110 0.170934 -0.254175 -0.559449 0.1425651E+00 0.7620058E+00 0.1750630E+01 0.3518387E+01 0.1369899E-01 0.2387106E+00 -0.2869198E+00 -0.4820916E-01
111 -1.820176 0.137448 1.682021 0.8562052E-02 0.3309427E-01 0.1991212E-02 0.7461455E+00 0.5464458E+00 0.6544592E-02 -0.4815617E-02 0.1728975E-02
112 0.776388 -3.145402 -0.890945 0.1110608E+00 0.4533361E+00 0.6365857E+00 0.3900565E+01 0.1182219E-01 0.1492338E+00 -0.1851336E+00 -0.3589978E-01
114 1.566801 -2.697141 -1.985610 0.1515805E+00 0.5987335E+00 0.1216872E+01 0.4959661E+01 0.6781845E-01 0.2235187E+00 -0.2973541E+00 -0.7383535E-01
115 1.460726 -2.742118 2.000070 0.6800600E-01 0.2710677E+00 0.2080278E+00 0.2880364E+01 0.1028560E-01 0.7771019E-01 -0.8765345E-01 -0.9943261E-02
116 0.345490 -2.538061 -2.747749 0.1605654E+00 0.6226119E+00 0.1364771E+01 0.5249876E+01 0.7699975E-01 0.2399618E+00 -0.3242706E+00 -0.8430880E-01
119 2.010122 -2.075182 0.062892 0.5771302E-02 0.2321921E-01 0.7693421E-03 0.5510893E+00 0.1980781E+01 0.4403030E-02 -0.3001256E-02 0.1401774E-02
120 2.651685 -1.494546 -1.968688 0.1051238E+00 0.4079793E+00 0.5387884E+00 0.3954974E+01 0.2176684E-01 0.1352277E+00 -0.1684606E+00 -0.3323288E-01
121 2.955353 0.323376 1.592211 0.7576447E-01 0.3157072E+00 0.2801878E+00 0.2960997E+01 0.1118521E-01 0.9156821E-01 -0.1042096E+00 -0.1264140E-01
122 2.882999 0.476080 -1.595727 0.1571569E+00 0.6407046E+00 0.1356193E+01 0.4922412E+01 0.3211494E-01 0.2381929E+00 -0.3162097E+00 -0.7801677E-01
123 1.442290 1.461331 -2.143497 0.5773821E-02 0.2299212E-01 0.7731404E-03 0.5569374E+00 0.1609680E+01 0.4365568E-02 -0.2983107E-02 0.1382461E-02
124 -1.781924 0.100074 -1.591181 0.6493635E-02 0.2521430E-01 0.8827713E-03 0.6177026E+00 0.4103638E+01 0.4851339E-02 -0.3399103E-02 0.1452236E-02
126 -1.934445 1.023996 2.334410 0.1010846E-01 0.3992584E-01 0.2932123E-02 0.8156444E+00 0.9501585E-01 0.8011193E-02 -0.6040927E-02 0.1970266E-02
127 -1.945243 0.919055 -2.278954 0.1028971E-01 0.4083324E-01 0.2957414E-02 0.8214945E+00 0.3453004E+00 0.8203219E-02 -0.6198127E-02 0.2005092E-02
129 -1.945194 0.884647 -0.744294 0.3636251E-01 0.1056203E+00 0.5163557E-01 0.2603888E+01 0.2263787E-01 0.2906269E-01 -0.3172030E-01 -0.2657617E-02
130 -2.060702 1.153779 1.007551 0.2927120E-01 0.9606999E-01 0.3358058E-01 0.1994158E+01 0.4025724E-01 0.2399411E-01 -0.2397073E-01 0.2338432E-04
133 -0.046927 0.030904 4.494298 0.2137363E+00 0.7989832E+00 0.2455955E+01 0.6589809E+01 0.1733862E-01 0.3525450E+00 -0.5053442E+00 -0.1527992E+00
134 -0.755997 0.005523 0.019898 0.1300432E+00 0.6259410E+00 0.1288519E+01 0.3674733E+01 0.7009129E-01 0.2001638E+00 -0.2438423E+00 -0.4367851E-01
135 -0.042744 0.879303 -3.202084 0.1505643E+00 0.6122724E+00 0.1233297E+01 0.4795919E+01 0.2712553E-01 0.2243958E+00 -0.2957234E+00 -0.7132766E-01
136 0.076760 0.697703 0.030969 0.1365346E+00 0.7081807E+00 0.1533697E+01 0.3522684E+01 0.7796935E-03 0.2219758E+00 -0.2669065E+00 -0.4493064E-01
137 0.036471 0.867346 3.213828 0.1154385E+00 0.4686216E+00 0.6937592E+00 0.4024469E+01 0.7418911E-02 0.1566850E+00 -0.1962145E+00 -0.3952958E-01
138 0.184614 -0.284534 0.567330 0.1400452E+00 0.7383200E+00 0.1650420E+01 0.3524916E+01 0.1127867E-01 0.2314915E+00 -0.2784030E+00 -0.4691149E-01
139 -1.067623 -0.169198 -3.305687 0.2166279E+00 0.8321032E+00 0.2579897E+01 0.6470829E+01 0.1585607E-01 0.3630338E+00 -0.5180417E+00 -0.1550080E+00
140 -1.356671 -2.985765 0.247115 0.3740617E-01 0.1129098E+00 0.5709221E-01 0.2553409E+01 0.1830113E-01 0.3083100E-01 -0.3343455E-01 -0.2603553E-02
142 -0.974754 -0.138730 3.341739 0.2138303E+00 0.8214297E+00 0.2506194E+01 0.6414433E+01 0.1667538E-01 0.3564469E+00 -0.5075363E+00 -0.1510894E+00
144 1.335771 2.110951 0.094919 0.4752845E-01 0.1847266E+00 0.8812321E-01 0.2326340E+01 0.1383929E-01 0.4869347E-01 -0.5120529E-01 -0.2511818E-02
145 -0.737405 3.557929 0.812582 0.1084570E+00 0.4177246E+00 0.5743313E+00 0.4068984E+01 0.3532966E-01 0.1404422E+00 -0.1764533E+00 -0.3601107E-01
146 -0.786745 3.772338 2.311224 0.2148129E+00 0.8028285E+00 0.2481478E+01 0.6613391E+01 0.1158808E-01 0.3550305E+00 -0.5093539E+00 -0.1543234E+00
147 -0.680043 3.869972 -2.276671 0.2215562E+00 0.8225184E+00 0.2638005E+01 0.6796323E+01 0.1234918E-02 0.3700073E+00 -0.5343849E+00 -0.1643777E+00
148 -0.659057 3.635256 -0.783687 0.1483255E+00 0.5658452E+00 0.1129706E+01 0.5061451E+01 0.6123864E-01 0.2136408E+00 -0.2858202E+00 -0.7217947E-01
149 -0.083913 2.390183 -0.795652 0.4333381E-01 0.1682271E+00 0.6979071E-01 0.2189922E+01 0.1727192E-01 0.4338802E-01 -0.4471928E-01 -0.1331253E-02
151 3.035652 -0.703434 -0.892777 0.1236898E+00 0.5187434E+00 0.8268515E+00 0.4078971E+01 0.5995247E-02 0.1746214E+00 -0.2195569E+00 -0.4493552E-01
152 -2.094999 1.534115 -1.235341 0.3190121E+00 -0.1626177E+01 0.5682871E+01 -0.6311372E+01 0.2343364E-02 0.1566126E+00 -0.7197695E+00 -0.5631569E+00
153 0.270088 -2.503931 2.719912 0.1227333E+00 0.4717909E+00 0.7533436E+00 0.4427251E+01 0.4777978E-01 0.1656625E+00 -0.2133773E+00 -0.4771478E-01
154 -1.979220 0.406386 0.586368 0.3224629E+00 -0.1640800E+01 0.5725711E+01 -0.6368305E+01 0.4733772E-02 0.1619131E+00 -0.7340261E+00 -0.5721130E+00
155 3.210674 3.166324 0.064907 0.2165672E+00 0.8048594E+00 0.2512962E+01 0.6686740E+01 0.3893485E-02 0.3583885E+00 -0.5155621E+00 -0.1571736E+00
156 -0.176266 2.416979 -2.330072 0.1073149E+00 0.4364965E+00 0.5881530E+00 0.3825889E+01 0.8056563E-02 0.1423322E+00 -0.1755403E+00 -0.3320808E-01
157 -0.168928 2.312937 0.879589 0.5020414E-01 0.1907547E+00 0.9728912E-01 0.2468144E+01 0.1356223E-01 0.5140954E-01 -0.5513040E-01 -0.3720859E-02
158 -0.228218 2.355188 2.356496 0.1455497E+00 0.5870748E+00 0.1138877E+01 0.4727217E+01 0.1789657E-01 0.2134804E+00 -0.2801920E+00 -0.6671167E-01
159 3.828980 -0.550135 -2.193107 0.2177564E+00 0.7911846E+00 0.2498053E+01 0.6864679E+01 0.3908685E-02 0.3581653E+00 -0.5185344E+00 -0.1603691E+00
160 3.875252 -0.751504 2.196178 0.2159448E+00 0.7894343E+00 0.2464603E+01 0.6784769E+01 0.4880034E-02 0.3547444E+00 -0.5121303E+00 -0.1573859E+00
161 0.716882 -3.904321 -2.236163 0.2191777E+00 0.8061222E+00 0.2559687E+01 0.6810924E+01 0.3056719E-02 0.3631219E+00 -0.5247133E+00 -0.1615914E+00
162 2.644973 1.938259 -0.636968 0.1035656E+00 0.4270518E+00 0.5544939E+00 0.3685463E+01 0.3143754E-03 0.1367538E+00 -0.1667447E+00 -0.2999085E-01
163 2.705250 1.922946 0.753250 0.1780311E+00 0.7237190E+00 0.1765058E+01 0.5364589E+01 0.3979140E-01 0.2823888E+00 -0.3838479E+00 -0.1014591E+00
164 0.501618 -3.898085 2.199532 0.2139102E+00 0.7961159E+00 0.2451309E+01 0.6622513E+01 0.1102548E-01 0.3523646E+00 -0.5057003E+00 -0.1533357E+00
165 3.052994 -0.833207 0.907297 0.1333317E+00 0.5523707E+00 0.9606785E+00 0.4341153E+01 0.1682326E-01 0.1919753E+00 -0.2458580E+00 -0.5388267E-01
166 -1.355920 -2.967443 -0.580545 0.3206611E+00 -0.1605185E+01 0.5636367E+01 -0.6449090E+01 0.7716803E-02 0.1638018E+00 -0.7288999E+00 -0.5650981E+00
167 2.703882 -1.677432 2.046018 0.1808650E+00 0.6852944E+00 0.1730321E+01 0.5816480E+01 0.5810269E-01 0.2802991E+00 -0.3892747E+00 -0.1089755E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 99 1 13 2.443381 2.444014 27
2 112 1 24 2.011591 2.012485 27
3 57 1 26 1.984792 1.986278 23
4 114 1 33 1.895607 1.896270 25
5 116 1 39 1.873901 1.874471 23
6 161 1 41 1.751027 1.751046 21
7 109 2 5 1.763736 1.763782 23
8 157 3 15 2.365668 2.366367 27
9 55 3 23 1.772447 1.772603 22
10 158 3 25 1.904574 1.905132 25
11 145 3 34 2.033250 2.033884 24
12 74 3 40 2.166368 2.167020 30
13 146 3 43 1.758967 1.758991 23
14 77 4 16 2.503811 2.504405 29
15 165 4 22 1.936651 1.937346 23
16 121 4 27 2.164237 2.164726 28
17 167 4 35 1.827565 1.827825 23
18 96 4 38 1.859107 1.859634 23
19 160 4 44 1.757076 1.757102 21
20 107 5 13 2.324833 2.325604 27
21 135 5 18 1.889492 1.890002 23
22 139 5 28 1.755240 1.755349 23
23 80 5 29 2.187976 2.188613 27
24 104 5 39 2.089971 2.090619 27
25 155 6 8 1.755622 1.755656 23
26 144 6 15 2.383611 2.384360 27
27 162 6 20 2.040359 2.040848 24
28 163 6 27 1.824041 1.824537 25
29 93 6 31 2.085543 2.086143 25
30 94 6 40 1.855871 1.856322 22
31 133 7 9 1.760879 1.760911 23
32 108 7 16 2.372737 2.373656 27
33 142 7 19 1.760993 1.761098 23
34 137 7 25 1.996081 1.996691 23
35 106 7 32 1.950839 1.951448 27
36 85 7 38 2.163891 2.164586 25
37 63 10 16 2.378495 2.379246 27
38 60 10 17 1.778337 1.778427 23
39 62 10 24 1.901303 1.901872 24
40 153 10 32 1.983587 1.984310 23
41 115 10 35 2.222875 2.223479 25
42 164 10 37 1.760809 1.760833 21
43 82 11 13 2.498068 2.498654 29
44 122 11 20 1.872710 1.873332 30
45 151 11 22 1.967258 1.967963 25
46 95 11 29 1.852651 1.853169 22
47 120 11 33 2.044992 2.045637 27
48 159 11 42 1.754136 1.754149 20
49 149 12 15 2.426106 2.426942 27
50 156 12 18 2.025782 2.026405 25
51 51 12 21 1.970867 1.972549 23
52 147 12 30 1.746136 1.746157 22
53 73 12 31 1.878320 1.879002 28
54 148 12 34 1.907428 1.907973 23
55 110 13 36 1.642955 1.642982 24
56 101 14 26 3.325702 3.365837 37
57 124 14 28 3.140786 3.193092 35
58 134 14 36 1.687981 1.688289 24
59 154 14 45 0.993955 0.994102 20
60 129 14 46 1.818788 1.824877 27
61 136 15 36 1.661461 1.661471 22
62 138 16 36 1.650845 1.650856 23
63 140 17 47 1.778939 1.782784 25
64 123 18 20 3.222422 3.226451 35
65 126 19 23 2.897818 2.901325 33
66 111 19 45 2.512967 2.686357 33
67 69 21 23 3.144325 3.158180 35
68 127 21 28 2.945461 2.967915 33
69 152 21 46 0.996732 0.996800 18
70 119 22 24 3.223603 3.226737 35
71 130 23 45 1.890600 1.906460 25
72 166 26 47 0.996043 0.996119 17

Timing

Factor
Cpu 36635.44
System 421.85
Elapsed 37732.61


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