GENERAL INFO
| Title: | /Mo Mo07O24-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115596 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo7O24 |
| 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 |
MOLECULAR INFO
| Charge: | -4 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -186.3699 | eV |
| Kinetic Energy | -108.4386 | eV |
| Coulomb (Steric+OrbInt) Energy | 242.8291 | eV |
| XC Energy | -193.9471 | eV |
| Solvation | -21.8336 | eV |
| Total Bonding Energy | -267.7601 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026310 |
| Orthogonalized Fragments: | 0.00022593061686 |
| SCF: | 0.00010750667495 |
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 |
|---|---|---|---|
| -93.59241928 | -101.53974552 | -176.66988418 | 224.23672501 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 486.06658757 | -561.46585362 | -985.46353827 | 311.35504968 | -1049.01950681 | -797.42163725 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.616730 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.787 | 38.028 | 145.969 | 230.784 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 83.490 | 85.268 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 131.429 | 137.390 | |
| G (kJ.mol-1 // kcal.mol-1) | -25763.6 // -6157.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 3.775226 | 3.564699 | 7.205178 |
| Mo | 7.102380 | 3.760391 | 9.983482 |
| Mo | 4.448720 | 1.810374 | 9.831914 |
| Mo | 4.099636 | 5.277876 | 10.373473 |
| Mo | 3.295158 | 6.813181 | 7.458625 |
| Mo | 7.124583 | 7.034283 | 9.504242 |
| Mo | 4.419841 | 8.764043 | 9.872800 |
| O | 2.889555 | 5.364559 | 8.826684 |
| O | 5.971777 | 5.201038 | 10.911692 |
| O | 4.999045 | 3.707943 | 8.946268 |
| O | 7.415166 | 5.262035 | 8.746273 |
| O | 3.064091 | 2.203165 | 8.593881 |
| O | 4.355371 | 5.339661 | 6.671272 |
| O | 5.434553 | 0.655886 | 8.917612 |
| O | 1.842347 | 6.719219 | 6.511696 |
| O | 7.714931 | 8.071308 | 8.227548 |
| O | 3.553112 | 6.682565 | 11.302989 |
| O | 6.093178 | 8.374880 | 10.689857 |
| O | 8.517112 | 3.853250 | 10.986718 |
| O | 4.746076 | 2.537501 | 6.176742 |
| O | 3.558076 | 9.630589 | 11.140687 |
| O | 5.055923 | 6.877012 | 9.016819 |
| O | 2.827432 | 8.091272 | 8.796030 |
| O | 4.892344 | 9.940313 | 8.637626 |
| O | 2.160342 | 3.555173 | 6.498348 |
| O | 7.622011 | 2.446900 | 8.648791 |
| O | 3.436861 | 3.853243 | 11.192384 |
| O | 6.039320 | 2.480047 | 10.917223 |
| O | 8.382668 | 7.030258 | 10.738364 |
| O | 4.337530 | 8.133342 | 6.475664 |
| O | 3.602741 | 0.914135 | 11.090264 |
| H | 6.882183 | 1.818503 | 8.428315 |
| H | 4.842672 | 8.741385 | 7.076126 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 33 |
| 3,-1 | 46 |
| 3,+1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.775226 | 3.564699 | 7.205178 | 0.1242820E+06 |
| 2 | 7.102380 | 3.760391 | 9.983482 | 0.1242818E+06 |
| 3 | 4.448720 | 1.810374 | 9.831914 | 0.1242819E+06 |
| 4 | 4.099636 | 5.277876 | 10.373473 | 0.1242820E+06 |
| 5 | 3.295158 | 6.813181 | 7.458625 | 0.1242818E+06 |
| 6 | 7.124583 | 7.034283 | 9.504242 | 0.1242820E+06 |
| 7 | 4.419841 | 8.764043 | 9.872800 | 0.1242819E+06 |
| 8 | 2.889555 | 5.364559 | 8.826684 | 0.3191096E+03 |
| 9 | 5.971777 | 5.201038 | 10.911692 | 0.3191125E+03 |
| 10 | 4.999045 | 3.707943 | 8.946268 | 0.3189721E+03 |
| 11 | 7.415166 | 5.262035 | 8.746273 | 0.3191426E+03 |
| 12 | 3.064091 | 2.203165 | 8.593881 | 0.3191806E+03 |
| 13 | 4.355371 | 5.339661 | 6.671272 | 0.3191460E+03 |
| 14 | 5.434553 | 0.655886 | 8.917612 | 0.3193967E+03 |
| 15 | 1.842347 | 6.719219 | 6.511696 | 0.3195272E+03 |
| 16 | 7.714931 | 8.071308 | 8.227548 | 0.3194597E+03 |
| 17 | 3.553112 | 6.682565 | 11.302989 | 0.3194248E+03 |
| 18 | 6.093178 | 8.374880 | 10.689857 | 0.3191772E+03 |
| 19 | 8.517112 | 3.853250 | 10.986718 | 0.3195273E+03 |
| 20 | 4.746076 | 2.537501 | 6.176742 | 0.3194579E+03 |
| 21 | 3.558076 | 9.630589 | 11.140687 | 0.3194177E+03 |
| 22 | 5.055923 | 6.877012 | 9.016819 | 0.3189736E+03 |
| 23 | 2.827432 | 8.091272 | 8.796030 | 0.3191914E+03 |
| 24 | 4.892344 | 9.940313 | 8.637626 | 0.3194042E+03 |
| 25 | 2.160342 | 3.555173 | 6.498348 | 0.3194349E+03 |
| 26 | 7.622011 | 2.446900 | 8.648791 | 0.3188372E+03 |
| 27 | 3.436861 | 3.853243 | 11.192384 | 0.3194220E+03 |
| 28 | 6.039320 | 2.480047 | 10.917223 | 0.3191940E+03 |
| 29 | 8.382668 | 7.030258 | 10.738364 | 0.3194372E+03 |
| 30 | 4.337530 | 8.133342 | 6.475664 | 0.3188357E+03 |
| 31 | 3.602741 | 0.914135 | 11.090264 | 0.3194171E+03 |
| 32 | 6.882183 | 1.818503 | 8.428315 | 0.4459859E+00 |
| 33 | 4.842672 | 8.741385 | 7.076126 | 0.4493893E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | 2.906265 | 3.558712 | 6.833763 | 0.2115411E+00 | 0.8516437E+00 | 0.2538253E+01 | 0.6076869E+01 | 0.3195607E-01 | 0.3575793E+00 | -0.5022476E+00 | -0.1446683E+00 |
| 36 | 3.343329 | 4.500342 | 8.032196 | 0.3043899E-01 | 0.1210144E+00 | 0.3043533E-01 | 0.1689767E+01 | 0.1199639E+00 | 0.2868931E-01 | -0.2712503E-01 | 0.1564280E-02 |
| 38 | 3.956185 | 9.222894 | 10.554462 | 0.2122453E+00 | 0.8527287E+00 | 0.2545172E+01 | 0.6102848E+01 | 0.3111376E-01 | 0.3589578E+00 | -0.5047335E+00 | -0.1457757E+00 |
| 42 | 6.016620 | 3.729079 | 9.440818 | 0.5201528E-01 | 0.2116940E+00 | 0.1112360E+00 | 0.2359334E+01 | 0.2867545E-01 | 0.5609304E-01 | -0.5926258E-01 | -0.3169535E-02 |
| 44 | 6.523896 | 3.085283 | 10.465314 | 0.1480814E+00 | 0.6045204E+00 | 0.1195042E+01 | 0.4724653E+01 | 0.7192654E-01 | 0.2197596E+00 | -0.2883891E+00 | -0.6862950E-01 |
| 45 | 4.563103 | 4.469793 | 9.630800 | 0.5859899E-01 | 0.2321600E+00 | 0.1432143E+00 | 0.2624073E+01 | 0.7284568E-02 | 0.6407688E-01 | -0.7011375E-01 | -0.6036870E-02 |
| 46 | 6.491700 | 4.510398 | 10.457366 | 0.1046186E+00 | 0.4086696E+00 | 0.5310713E+00 | 0.3916718E+01 | 0.1620288E-01 | 0.1348051E+00 | -0.1674428E+00 | -0.3263768E-01 |
| 47 | 7.268041 | 6.091274 | 9.116399 | 0.1318652E+00 | 0.5354636E+00 | 0.9234317E+00 | 0.4396432E+01 | 0.5287020E-01 | 0.1873326E+00 | -0.2407994E+00 | -0.5346676E-01 |
| 48 | 7.793323 | 7.032765 | 10.171633 | 0.2117831E+00 | 0.8534830E+00 | 0.2546864E+01 | 0.6075340E+01 | 0.3267929E-01 | 0.3582971E+00 | -0.5032235E+00 | -0.1449264E+00 |
| 49 | 4.210784 | 6.850674 | 8.259782 | 0.5118818E-01 | 0.2086114E+00 | 0.1073585E+00 | 0.2331084E+01 | 0.2824444E-01 | 0.5503068E-01 | -0.5790851E-01 | -0.2877830E-02 |
| 51 | 3.101119 | 6.057853 | 8.188318 | 0.1097487E+00 | 0.4296155E+00 | 0.5920711E+00 | 0.4035206E+01 | 0.2004767E-01 | 0.1438354E+00 | -0.1802669E+00 | -0.3643151E-01 |
| 52 | 3.065449 | 7.487794 | 8.175901 | 0.1480078E+00 | 0.6056088E+00 | 0.1196703E+01 | 0.4712255E+01 | 0.7115056E-01 | 0.2198424E+00 | -0.2882827E+00 | -0.6844023E-01 |
| 54 | 4.295322 | 3.013528 | 6.653666 | 0.2195280E+00 | 0.8559594E+00 | 0.2677905E+01 | 0.6431466E+01 | 0.1647997E-01 | 0.3720380E+00 | -0.5300861E+00 | -0.1580481E+00 |
| 55 | 4.408619 | 3.641222 | 8.118308 | 0.8726437E-01 | 0.3426080E+00 | 0.3526050E+00 | 0.3453111E+01 | 0.2188289E-01 | 0.1063956E+00 | -0.1271393E+00 | -0.2074365E-01 |
| 57 | 4.073605 | 4.509515 | 6.937284 | 0.1344180E+00 | 0.5441057E+00 | 0.9600887E+00 | 0.4467097E+01 | 0.5345917E-01 | 0.1919581E+00 | -0.2478899E+00 | -0.5593173E-01 |
| 60 | 6.042687 | 6.950060 | 9.256483 | 0.8773663E-01 | 0.3439621E+00 | 0.3562856E+00 | 0.3470597E+01 | 0.2271926E-01 | 0.1070668E+00 | -0.1281430E+00 | -0.2107623E-01 |
| 62 | 6.568627 | 7.731572 | 10.116530 | 0.1012488E+00 | 0.3921791E+00 | 0.4916116E+00 | 0.3864667E+01 | 0.5088234E-01 | 0.1285149E+00 | -0.1589851E+00 | -0.3047015E-01 |
| 63 | 7.441442 | 7.590692 | 8.820080 | 0.2197690E+00 | 0.8567574E+00 | 0.2684751E+01 | 0.6437234E+01 | 0.1671834E-01 | 0.3725908E+00 | -0.5309922E+00 | -0.1584014E+00 |
| 64 | 6.527307 | 6.082833 | 10.202936 | 0.3021254E-01 | 0.1198980E+00 | 0.2987073E-01 | 0.1684406E+01 | 0.1106034E+00 | 0.2839786E-01 | -0.2682123E-01 | 0.1576630E-02 |
| 65 | 3.993957 | 1.335707 | 10.508921 | 0.2120341E+00 | 0.8526669E+00 | 0.2541225E+01 | 0.6093172E+01 | 0.3071257E-01 | 0.3585881E+00 | -0.5040094E+00 | -0.1454213E+00 |
| 66 | 3.722983 | 2.034811 | 9.171553 | 0.1534907E+00 | 0.5786162E+00 | 0.1216311E+01 | 0.5240341E+01 | 0.7305331E-01 | 0.2227755E+00 | -0.3008969E+00 | -0.7812141E-01 |
| 67 | 3.954863 | 2.887688 | 10.506996 | 0.2460698E-01 | 0.9597907E-01 | 0.1869784E-01 | 0.1494630E+01 | 0.2104173E+00 | 0.2197373E-01 | -0.1995269E-01 | 0.2021040E-02 |
| 68 | 5.281046 | 2.178980 | 10.393212 | 0.1066733E+00 | 0.4274031E+00 | 0.5724620E+00 | 0.3868432E+01 | 0.2598348E-01 | 0.1401247E+00 | -0.1733986E+00 | -0.3327390E-01 |
| 71 | 3.592731 | 8.394090 | 9.306576 | 0.1071880E+00 | 0.4293393E+00 | 0.5786982E+00 | 0.3882008E+01 | 0.2524399E-01 | 0.1410023E+00 | -0.1746698E+00 | -0.3366749E-01 |
| 72 | 5.307466 | 8.541631 | 10.296320 | 0.1520459E+00 | 0.5727355E+00 | 0.1190733E+01 | 0.5211350E+01 | 0.7295980E-01 | 0.2198195E+00 | -0.2964551E+00 | -0.7663561E-01 |
| 73 | 4.740025 | 7.773413 | 9.436871 | 0.8271807E-01 | 0.3096948E+00 | 0.2932285E+00 | 0.3494191E+01 | 0.3523238E-01 | 0.9670466E-01 | -0.1159856E+00 | -0.1928096E-01 |
| 74 | 4.730288 | 2.806448 | 9.384716 | 0.8313505E-01 | 0.3122142E+00 | 0.2975815E+00 | 0.3495163E+01 | 0.3521603E-01 | 0.9750400E-01 | -0.1169545E+00 | -0.1945047E-01 |
| 75 | 7.046721 | 1.962360 | 8.478337 | 0.3192241E+00 | -0.1609305E+01 | 0.5678745E+01 | -0.6384610E+01 | 0.2700935E-02 | 0.1598985E+00 | -0.7221232E+00 | -0.5622247E+00 |
| 76 | 6.361612 | 1.445727 | 8.648174 | 0.2798173E-01 | 0.8867396E-01 | 0.2885371E-01 | 0.2004201E+01 | 0.5077061E-01 | 0.2218401E-01 | -0.2219953E-01 | -0.1552100E-04 |
| 77 | 7.348080 | 3.059950 | 9.277148 | 0.1358102E+00 | 0.5458006E+00 | 0.9921709E+00 | 0.4530364E+01 | 0.1143305E+00 | 0.1939949E+00 | -0.2515397E+00 | -0.5754476E-01 |
| 78 | 3.475803 | 5.331592 | 9.547236 | 0.1292233E+00 | 0.4949216E+00 | 0.8398979E+00 | 0.4598802E+01 | 0.3207063E-01 | 0.1773222E+00 | -0.2309140E+00 | -0.5359181E-01 |
| 79 | 4.977752 | 1.192894 | 9.343008 | 0.2072186E+00 | 0.8003003E+00 | 0.2345469E+01 | 0.6248007E+01 | 0.1889500E-01 | 0.3417285E+00 | -0.4833818E+00 | -0.1416534E+00 |
| 80 | 3.988738 | 7.666306 | 10.573005 | 0.2379045E-01 | 0.9250658E-01 | 0.1717402E-01 | 0.1465924E+01 | 0.2288408E+00 | 0.2106808E-01 | -0.1900952E-01 | 0.2058563E-02 |
| 81 | 7.859703 | 3.810882 | 10.522043 | 0.2251019E+00 | 0.9154200E+00 | 0.2921785E+01 | 0.6270342E+01 | 0.8555680E-02 | 0.3917365E+00 | -0.5546181E+00 | -0.1628815E+00 |
| 82 | 7.254860 | 4.561550 | 9.338376 | 0.1264707E+00 | 0.5136336E+00 | 0.8406920E+00 | 0.4275066E+01 | 0.3563790E-01 | 0.1770980E+00 | -0.2257876E+00 | -0.4868960E-01 |
| 83 | 3.416973 | 2.856640 | 7.943817 | 0.9994343E-01 | 0.3878741E+00 | 0.4783794E+00 | 0.3823955E+01 | 0.4909995E-01 | 0.1264462E+00 | -0.1559239E+00 | -0.2947771E-01 |
| 84 | 2.516200 | 6.762188 | 6.952067 | 0.2251855E+00 | 0.9145432E+00 | 0.2919960E+01 | 0.6280242E+01 | 0.8563791E-02 | 0.3917386E+00 | -0.5548414E+00 | -0.1631028E+00 |
| 85 | 4.598091 | 6.101352 | 9.671279 | 0.5857865E-01 | 0.2316864E+00 | 0.1428037E+00 | 0.2627917E+01 | 0.7924157E-02 | 0.6398325E-01 | -0.7004491E-01 | -0.6061655E-02 |
| 86 | 3.747826 | 4.513295 | 10.806725 | 0.2071931E+00 | 0.8394097E+00 | 0.2443860E+01 | 0.5955677E+01 | 0.4218081E-01 | 0.3482038E+00 | -0.4865552E+00 | -0.1383514E+00 |
| 87 | 4.671955 | 9.393567 | 9.210663 | 0.2083872E+00 | 0.8043844E+00 | 0.2373206E+01 | 0.6274818E+01 | 0.1845762E-01 | 0.3443710E+00 | -0.4876459E+00 | -0.1432749E+00 |
| 88 | 4.813184 | 9.128997 | 7.661752 | 0.2515421E-01 | 0.8178677E-01 | 0.2280135E-01 | 0.1819483E+01 | 0.5546862E-01 | 0.1983153E-01 | -0.1921636E-01 | 0.6151634E-03 |
| 89 | 5.092513 | 5.229694 | 10.640608 | 0.1345161E+00 | 0.5148792E+00 | 0.9169310E+00 | 0.4726413E+01 | 0.3468205E-01 | 0.1872104E+00 | -0.2457009E+00 | -0.5849055E-01 |
| 90 | 3.810261 | 6.031851 | 10.866300 | 0.2076761E+00 | 0.8418292E+00 | 0.2457058E+01 | 0.5961652E+01 | 0.4096602E-01 | 0.3494171E+00 | -0.4883768E+00 | -0.1389598E+00 |
| 91 | 3.852546 | 6.027712 | 7.057138 | 0.1241171E+00 | 0.5029771E+00 | 0.8047518E+00 | 0.4231078E+01 | 0.3643955E-01 | 0.1725018E+00 | -0.2192594E+00 | -0.4675755E-01 |
| 92 | 3.858879 | 7.516290 | 6.966094 | 0.1342479E+00 | 0.5393670E+00 | 0.9673247E+00 | 0.4496848E+01 | 0.1138839E+00 | 0.1909550E+00 | -0.2470682E+00 | -0.5611322E-01 |
| 93 | 4.729208 | 8.601851 | 6.942753 | 0.3219925E+00 | -0.1627776E+01 | 0.5785018E+01 | -0.6403658E+01 | 0.3056047E-02 | 0.1630257E+00 | -0.7329954E+00 | -0.5699697E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 35 | 3.947845 | 6.203938 | 8.814329 | 0.2752747E-01 | 0.9858390E-01 | 0.1305290E-01 | 0.1754221E+01 | -0.3346250E+01 | 0.2363640E-01 | -0.2262682E-01 | 0.1009578E-02 |
| 37 | 4.219577 | 8.560734 | 8.024696 | 0.1181660E-01 | 0.4598715E-01 | 0.1435427E-02 | 0.9186098E+00 | -0.1284155E+01 | 0.9424703E-02 | -0.7352617E-02 | 0.2072086E-02 |
| 39 | 5.682316 | 3.162973 | 9.864874 | 0.3312175E-01 | 0.1230586E+00 | 0.1993451E-01 | 0.1912890E+01 | -0.3256148E+01 | 0.3031800E-01 | -0.2987135E-01 | 0.4466499E-03 |
| 40 | 3.532044 | 4.882107 | 7.760116 | 0.2623746E-01 | 0.9892807E-01 | 0.1000502E-01 | 0.1613727E+01 | -0.1835481E+01 | 0.2313980E-01 | -0.2154758E-01 | 0.1592220E-02 |
| 41 | 6.242265 | 2.021641 | 9.351276 | 0.1220055E-01 | 0.4774525E-01 | 0.1544606E-02 | 0.9332151E+00 | -0.1283074E+01 | 0.9814067E-02 | -0.7691820E-02 | 0.2122247E-02 |
| 43 | 5.606125 | 4.366539 | 9.909876 | 0.2742502E-01 | 0.9775141E-01 | 0.1262256E-01 | 0.1758200E+01 | -0.3115222E+01 | 0.2345301E-01 | -0.2246816E-01 | 0.9848441E-03 |
| 50 | 3.940906 | 7.409623 | 8.724984 | 0.3285271E-01 | 0.1220895E+00 | 0.1948644E-01 | 0.1902043E+01 | -0.3155856E+01 | 0.3002406E-01 | -0.2952574E-01 | 0.4983159E-03 |
| 53 | 4.189292 | 3.283565 | 10.155734 | 0.2046245E-01 | 0.6899623E-01 | 0.4848475E-02 | 0.1528917E+01 | -0.1816164E+01 | 0.1589477E-01 | -0.1454048E-01 | 0.1354288E-02 |
| 56 | 4.037828 | 2.994640 | 8.592633 | 0.3829558E-01 | 0.1435674E+00 | 0.2704698E-01 | 0.2088359E+01 | -0.3075394E+01 | 0.3642041E-01 | -0.3694897E-01 | -0.5285602E-03 |
| 58 | 3.820644 | 4.396012 | 8.516182 | 0.2194497E-01 | 0.7761479E-01 | 0.6440550E-02 | 0.1527192E+01 | -0.1931793E+01 | 0.1787466E-01 | -0.1634563E-01 | 0.1529036E-02 |
| 59 | 5.903012 | 6.184113 | 9.943250 | 0.2191513E-01 | 0.7720417E-01 | 0.6351807E-02 | 0.1531837E+01 | -0.1921404E+01 | 0.1779504E-01 | -0.1628903E-01 | 0.1506005E-02 |
| 61 | 5.729026 | 7.592258 | 9.782877 | 0.3848349E-01 | 0.1445377E+00 | 0.2776171E-01 | 0.2091332E+01 | -0.3247356E+01 | 0.3668446E-01 | -0.3723449E-01 | -0.5500360E-03 |
| 69 | 4.226936 | 7.288176 | 10.229373 | 0.2008575E-01 | 0.6783506E-01 | 0.4687947E-02 | 0.1507668E+01 | -0.1819236E+01 | 0.1556721E-01 | -0.1417565E-01 | 0.1391556E-02 |
| 70 | 6.711028 | 5.704854 | 9.919868 | 0.2599987E-01 | 0.9814624E-01 | 0.9832948E-02 | 0.1602107E+01 | -0.1832460E+01 | 0.2290941E-01 | -0.2128225E-01 | 0.1627154E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 36 | 1 | 8 | 2.579378 | 2.580176 | 29 |
| 2 | 55 | 1 | 10 | 2.132990 | 2.133306 | 25 |
| 3 | 83 | 1 | 12 | 2.070745 | 2.071266 | 25 |
| 4 | 57 | 1 | 13 | 1.942193 | 1.942634 | 25 |
| 5 | 54 | 1 | 20 | 1.747961 | 1.748010 | 22 |
| 6 | 34 | 1 | 25 | 1.762825 | 1.763038 | 21 |
| 7 | 46 | 2 | 9 | 2.053120 | 2.053774 | 25 |
| 8 | 42 | 2 | 10 | 2.345757 | 2.346057 | 27 |
| 9 | 82 | 2 | 11 | 1.970649 | 1.971192 | 25 |
| 10 | 81 | 2 | 19 | 1.736828 | 1.736854 | 25 |
| 11 | 77 | 2 | 26 | 1.943367 | 1.944551 | 23 |
| 12 | 44 | 2 | 28 | 1.908205 | 1.908769 | 24 |
| 13 | 74 | 3 | 10 | 2.165178 | 2.165714 | 25 |
| 14 | 66 | 3 | 12 | 1.898475 | 1.898945 | 23 |
| 15 | 79 | 3 | 14 | 1.772190 | 1.772236 | 21 |
| 16 | 67 | 3 | 27 | 2.654817 | 2.656834 | 29 |
| 17 | 68 | 3 | 28 | 2.038717 | 2.039331 | 25 |
| 18 | 65 | 3 | 31 | 1.761354 | 1.761521 | 22 |
| 19 | 78 | 4 | 8 | 1.965800 | 1.966345 | 23 |
| 20 | 89 | 4 | 9 | 1.949486 | 1.950005 | 23 |
| 21 | 45 | 4 | 10 | 2.304461 | 2.304577 | 27 |
| 22 | 90 | 4 | 17 | 1.770830 | 1.770910 | 23 |
| 23 | 85 | 4 | 22 | 2.304828 | 2.304943 | 27 |
| 24 | 86 | 4 | 27 | 1.771853 | 1.771934 | 24 |
| 25 | 51 | 5 | 8 | 2.033373 | 2.034034 | 24 |
| 26 | 91 | 5 | 13 | 1.978696 | 1.979175 | 23 |
| 27 | 84 | 5 | 15 | 1.736710 | 1.736727 | 21 |
| 28 | 49 | 5 | 22 | 2.352092 | 2.352398 | 27 |
| 29 | 52 | 5 | 23 | 1.908124 | 1.908678 | 23 |
| 30 | 92 | 5 | 30 | 1.948224 | 1.949475 | 23 |
| 31 | 64 | 6 | 9 | 2.582763 | 2.583573 | 29 |
| 32 | 47 | 6 | 11 | 1.949312 | 1.949744 | 24 |
| 33 | 63 | 6 | 16 | 1.747535 | 1.747577 | 24 |
| 34 | 62 | 6 | 18 | 2.065593 | 2.066095 | 25 |
| 35 | 60 | 6 | 22 | 2.131119 | 2.131440 | 25 |
| 36 | 48 | 6 | 29 | 1.762343 | 1.762553 | 21 |
| 37 | 80 | 7 | 17 | 2.670058 | 2.672227 | 29 |
| 38 | 72 | 7 | 18 | 1.902389 | 1.902866 | 25 |
| 39 | 38 | 7 | 21 | 1.760987 | 1.761153 | 25 |
| 40 | 73 | 7 | 22 | 2.167531 | 2.168068 | 25 |
| 41 | 71 | 7 | 23 | 2.036621 | 2.037220 | 24 |
| 42 | 87 | 7 | 24 | 1.769894 | 1.769950 | 25 |
| 43 | 76 | 14 | 32 | 1.920083 | 1.935799 | 25 |
| 44 | 88 | 24 | 33 | 1.969309 | 1.989116 | 27 |
| 45 | 75 | 26 | 32 | 0.995409 | 0.995538 | 19 |
| 46 | 93 | 30 | 33 | 0.992693 | 0.992825 | 17 |
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