CrCoFeNi13 No DFT Out

+------------------------------------------------------------------------------+
| |
| Atomistix ToolKit 2017.12[Build ff44902] |
| |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice |
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 = 25.000000 12.500000 12.500000 Ang
u_2 = 0.000000 17.000000 4.500000 Ang
u_3 = 0.000000 4.000000 14.500000 Ang
+----------------------------------------------------------+
| Bulk: Cartesian (Angstrom) / fractional |
+----------------------------------------------------------+
168
Bulk
Fe 1.484392e+01 2.527282e+01 2.351000e+01 0.59376 0.85114 0.84537
Fe 1.484392e+01 2.284109e+01 2.285842e+01 0.59376 0.70823 0.84479
Co 1.484392e+01 2.040936e+01 2.220684e+01 0.59376 0.56533 0.84420
Co 1.484392e+01 1.797763e+01 2.155526e+01 0.59376 0.42242 0.84361
Ni 1.484392e+01 1.554590e+01 2.090368e+01 0.59376 0.27952 0.84303
Fe 1.484392e+01 1.311417e+01 2.025210e+01 0.59376 0.13661 0.84244
Ni 1.484392e+01 1.068244e+01 1.960052e+01 0.59376 -0.00629 0.84185
Cr 1.485398e+01 2.462123e+01 2.107829e+01 0.59416 0.85213 0.67702
Cr 1.485398e+01 2.218950e+01 2.042671e+01 0.59416 0.70922 0.67643
Ni 1.485398e+01 1.975777e+01 1.977513e+01 0.59416 0.56632 0.67584
Fe 1.485398e+01 1.732604e+01 1.912355e+01 0.59416 0.42341 0.67526
Cr 1.485398e+01 1.489431e+01 1.847197e+01 0.59416 0.28051 0.67467
Cr 1.485398e+01 1.246258e+01 1.782039e+01 0.59416 0.13760 0.67408
Fe 1.485398e+01 1.003085e+01 1.716881e+01 0.59416 -0.00530 0.67349
Co 1.486404e+01 2.396964e+01 1.864658e+01 0.59456 0.85312 0.50866
Cr 1.486404e+01 2.153791e+01 1.799500e+01 0.59456 0.71021 0.50807
Cr 1.486404e+01 1.910618e+01 1.734342e+01 0.59456 0.56731 0.50748
Co 1.486404e+01 1.667445e+01 1.669184e+01 0.59456 0.42440 0.50690
Cr 1.486404e+01 1.424272e+01 1.604026e+01 0.59456 0.28150 0.50631
Co 1.486404e+01 1.181099e+01 1.538868e+01 0.59456 0.13859 0.50572
Ni 1.486404e+01 9.379263e+00 1.473710e+01 0.59456 -0.00431 0.50514
Fe 1.487410e+01 2.331806e+01 1.621488e+01 0.59496 0.85411 0.34030
Co 1.487410e+01 2.088633e+01 1.556330e+01 0.59496 0.71120 0.33971
Fe 1.487410e+01 1.845460e+01 1.491172e+01 0.59496 0.56830 0.33913
Fe 1.487410e+01 1.602287e+01 1.426014e+01 0.59496 0.42539 0.33854
Cr 1.487410e+01 1.359114e+01 1.360856e+01 0.59496 0.28249 0.33795
Fe 1.487410e+01 1.115941e+01 1.295698e+01 0.59496 0.13958 0.33737
Cr 1.487410e+01 8.727677e+00 1.230540e+01 0.59496 -0.00332 0.33678
Co 1.488416e+01 2.266647e+01 1.378317e+01 0.59537 0.85510 0.17194
Cr 1.488416e+01 2.023474e+01 1.313159e+01 0.59537 0.71219 0.17136
Ni 1.488416e+01 1.780301e+01 1.248001e+01 0.59537 0.56929 0.17077
Co 1.488416e+01 1.537128e+01 1.182843e+01 0.59537 0.42638 0.17018
Co 1.488416e+01 1.293955e+01 1.117685e+01 0.59537 0.28348 0.16959
Ni 1.488416e+01 1.050782e+01 1.052527e+01 0.59537 0.14057 0.16901
Co 1.488416e+01 8.076091e+00 9.873688e+00 0.59537 -0.00233 0.16842
Cr 1.489422e+01 2.201489e+01 1.135146e+01 0.59577 0.85608 0.00358
Cr 1.489422e+01 1.958316e+01 1.069988e+01 0.59577 0.71318 0.00300
Ni 1.489422e+01 1.715143e+01 1.004830e+01 0.59577 0.57027 0.00241
Co 1.489422e+01 1.471970e+01 9.396721e+00 0.59577 0.42737 0.00182
Cr 1.489422e+01 1.228797e+01 8.745140e+00 0.59577 0.28447 0.00124
Cr 1.489422e+01 9.856235e+00 8.093560e+00 0.59577 0.14156 0.00065
Co 1.489422e+01 7.424505e+00 7.441980e+00 0.59577 -0.00134 0.00006
Ni 1.279176e+01 2.424750e+01 2.247307e+01 0.51167 0.85138 0.84455
Fe 1.279176e+01 2.181577e+01 2.182149e+01 0.51167 0.70847 0.84396
Co 1.279176e+01 1.938404e+01 2.116991e+01 0.51167 0.56557 0.84338
Ni 1.279176e+01 1.695231e+01 2.051833e+01 0.51167 0.42266 0.84279
Cr 1.279176e+01 1.452058e+01 1.986675e+01 0.51167 0.27976 0.84220
Ni 1.279176e+01 1.208885e+01 1.921517e+01 0.51167 0.13685 0.84162
Fe 1.279176e+01 9.657119e+00 1.856359e+01 0.51167 -0.00605 0.84103
Co 1.280182e+01 2.359591e+01 2.004137e+01 0.51207 0.85237 0.67619
Cr 1.280182e+01 2.116418e+01 1.938979e+01 0.51207 0.70946 0.67561
Co 1.280182e+01 1.873245e+01 1.873821e+01 0.51207 0.56656 0.67502
Co 1.280182e+01 1.630072e+01 1.808663e+01 0.51207 0.42365 0.67443
Cr 1.280182e+01 1.386899e+01 1.743505e+01 0.51207 0.28075 0.67385
Cr 1.280182e+01 1.143726e+01 1.678347e+01 0.51207 0.13784 0.67326
Cr 1.280182e+01 9.005532e+00 1.613189e+01 0.51207 -0.00506 0.67267
Co 1.281188e+01 2.294433e+01 1.760966e+01 0.51248 0.85336 0.50784
Ni 1.281188e+01 2.051260e+01 1.695808e+01 0.51248 0.71045 0.50725
Ni 1.281188e+01 1.808087e+01 1.630650e+01 0.51248 0.56755 0.50666
Co 1.281188e+01 1.564914e+01 1.565492e+01 0.51248 0.42464 0.50608
Fe 1.281188e+01 1.321741e+01 1.500334e+01 0.51248 0.28174 0.50549
Ni 1.281188e+01 1.078568e+01 1.435176e+01 0.51248 0.13883 0.50490
Co 1.281188e+01 8.353946e+00 1.370018e+01 0.51248 -0.00407 0.50432
Ni 1.282194e+01 2.229274e+01 1.517795e+01 0.51288 0.85434 0.33948
Co 1.282194e+01 1.986101e+01 1.452637e+01 0.51288 0.71144 0.33889
Co 1.282194e+01 1.742928e+01 1.387479e+01 0.51288 0.56853 0.33830
Fe 1.282194e+01 1.499755e+01 1.322321e+01 0.51288 0.42563 0.33772
Fe 1.282194e+01 1.256582e+01 1.257163e+01 0.51288 0.28273 0.33713
Co 1.282194e+01 1.013409e+01 1.192005e+01 0.51288 0.13982 0.33654
Co 1.282194e+01 7.702360e+00 1.126847e+01 0.51288 -0.00308 0.33596
Ni 1.283200e+01 2.164115e+01 1.274624e+01 0.51328 0.85533 0.17112
Ni 1.283200e+01 1.920942e+01 1.209466e+01 0.51328 0.71243 0.17053
Fe 1.283200e+01 1.677769e+01 1.144308e+01 0.51328 0.56952 0.16995
Co 1.283200e+01 1.434596e+01 1.079150e+01 0.51328 0.42662 0.16936
Co 1.283200e+01 1.191423e+01 1.013992e+01 0.51328 0.28371 0.16877
Co 1.283200e+01 9.482504e+00 9.488343e+00 0.51328 0.14081 0.16819
Co 1.283200e+01 7.050774e+00 8.836763e+00 0.51328 -0.00210 0.16760
Co 1.284206e+01 2.098957e+01 1.031454e+01 0.51368 0.85632 0.00276
Ni 1.284206e+01 1.855784e+01 9.662956e+00 0.51368 0.71342 0.00218
Ni 1.284206e+01 1.612611e+01 9.011376e+00 0.51368 0.57051 0.00159
Fe 1.284206e+01 1.369438e+01 8.359796e+00 0.51368 0.42761 0.00100
Fe 1.284206e+01 1.126265e+01 7.708216e+00 0.51368 0.28470 0.00042
Ni 1.284206e+01 8.830918e+00 7.056636e+00 0.51368 0.14180 -0.00017
Fe 1.284206e+01 6.399188e+00 6.405056e+00 0.51368 -0.00111 -0.00076
Cr 1.073959e+01 2.322218e+01 2.143615e+01 0.42958 0.85162 0.84373
Ni 1.073959e+01 2.079045e+01 2.078457e+01 0.42958 0.70871 0.84314
Ni 1.073959e+01 1.835872e+01 2.013299e+01 0.42958 0.56581 0.84256
Cr 1.073959e+01 1.592699e+01 1.948141e+01 0.42958 0.42290 0.84197
Fe 1.073959e+01 1.349526e+01 1.882983e+01 0.42958 0.28000 0.84138
Ni 1.073959e+01 1.106353e+01 1.817825e+01 0.42958 0.13709 0.84080
Ni 1.073959e+01 8.631801e+00 1.752667e+01 0.42958 -0.00581 0.84021
Cr 1.074965e+01 2.257060e+01 1.900444e+01 0.42999 0.85260 0.67537
Cr 1.074965e+01 2.013887e+01 1.835286e+01 0.42999 0.70970 0.67479
Cr 1.074965e+01 1.770714e+01 1.770128e+01 0.42999 0.56680 0.67420
Ni 1.074965e+01 1.527541e+01 1.704970e+01 0.42999 0.42389 0.67361
Co 1.074965e+01 1.284368e+01 1.639812e+01 0.42999 0.28099 0.67302
Co 1.074965e+01 1.041195e+01 1.574654e+01 0.42999 0.13808 0.67244
Fe 1.074965e+01 7.980215e+00 1.509496e+01 0.42999 -0.00482 0.67185
Fe 1.075971e+01 2.191901e+01 1.657273e+01 0.43039 0.85359 0.50701
Ni 1.075971e+01 1.948728e+01 1.592115e+01 0.43039 0.71069 0.50643
Cr 1.075971e+01 1.705555e+01 1.526957e+01 0.43039 0.56778 0.50584
Fe 1.075971e+01 1.462382e+01 1.461799e+01 0.43039 0.42488 0.50525
Ni 1.075971e+01 1.219209e+01 1.396641e+01 0.43039 0.28197 0.50467
Fe 1.075971e+01 9.760359e+00 1.331483e+01 0.43039 0.13907 0.50408
Co 1.075971e+01 7.328629e+00 1.266325e+01 0.43039 -0.00384 0.50349
Ni 1.076977e+01 2.126742e+01 1.414103e+01 0.43079 0.85458 0.33866
Ni 1.076977e+01 1.883569e+01 1.348945e+01 0.43079 0.71168 0.33807
Cr 1.076977e+01 1.640396e+01 1.283787e+01 0.43079 0.56877 0.33748
Fe 1.076977e+01 1.397223e+01 1.218629e+01 0.43079 0.42587 0.33690
Cr 1.076977e+01 1.154050e+01 1.153471e+01 0.43079 0.28296 0.33631
Fe 1.076977e+01 9.108773e+00 1.088313e+01 0.43079 0.14006 0.33572
Fe 1.076977e+01 6.677043e+00 1.023155e+01 0.43079 -0.00285 0.33514
Fe 1.077983e+01 2.061584e+01 1.170932e+01 0.43119 0.85557 0.17030
Cr 1.077983e+01 1.818411e+01 1.105774e+01 0.43119 0.71267 0.16971
Cr 1.077983e+01 1.575238e+01 1.040616e+01 0.43119 0.56976 0.16912
Cr 1.077983e+01 1.332065e+01 9.754579e+00 0.43119 0.42686 0.16854
Cr 1.077983e+01 1.088892e+01 9.102999e+00 0.43119 0.28395 0.16795
Ni 1.077983e+01 8.457187e+00 8.451419e+00 0.43119 0.14105 0.16736
Fe 1.077983e+01 6.025457e+00 7.799839e+00 0.43119 -0.00186 0.16678
Cr 1.078989e+01 1.996425e+01 9.277612e+00 0.43160 0.85656 0.00194
Fe 1.078989e+01 1.753252e+01 8.626032e+00 0.43160 0.71366 0.00135
Cr 1.078989e+01 1.510079e+01 7.974451e+00 0.43160 0.57075 0.00077
Cr 1.078989e+01 1.266906e+01 7.322871e+00 0.43160 0.42785 0.00018
Fe 1.078989e+01 1.023733e+01 6.671291e+00 0.43160 0.28494 -0.00041
Ni 1.078989e+01 7.805601e+00 6.019711e+00 0.43160 0.14204 -0.00099
Fe 1.078989e+01 5.373871e+00 5.368131e+00 0.43160 -0.00087 -0.00158
Fe 8.687427e+00 2.219686e+01 2.039923e+01 0.34750 0.85185 0.84291
Ni 8.687427e+00 1.976513e+01 1.974765e+01 0.34750 0.70895 0.84232
Fe 8.687427e+00 1.733340e+01 1.909607e+01 0.34750 0.56604 0.84173
Cr 8.687427e+00 1.490167e+01 1.844449e+01 0.34750 0.42314 0.84115
Co 8.687427e+00 1.246994e+01 1.779291e+01 0.34750 0.28023 0.84056
Co 8.687427e+00 1.003821e+01 1.714132e+01 0.34750 0.13733 0.83997
Ni 8.687427e+00 7.606484e+00 1.648974e+01 0.34750 -0.00558 0.83939
Fe 8.697488e+00 2.154528e+01 1.796752e+01 0.34790 0.85284 0.67455
Ni 8.697488e+00 1.911355e+01 1.731594e+01 0.34790 0.70994 0.67396
Co 8.697488e+00 1.668182e+01 1.666436e+01 0.34790 0.56703 0.67338
Fe 8.697488e+00 1.425009e+01 1.601278e+01 0.34790 0.42413 0.67279
Ni 8.697488e+00 1.181836e+01 1.536120e+01 0.34790 0.28122 0.67220
Fe 8.697488e+00 9.386628e+00 1.470962e+01 0.34790 0.13832 0.67162
Co 8.697488e+00 6.954898e+00 1.405804e+01 0.34790 -0.00459 0.67103
Co 8.707548e+00 2.089369e+01 1.553581e+01 0.34830 0.85383 0.50619
Co 8.707548e+00 1.846196e+01 1.488423e+01 0.34830 0.71093 0.50561
Ni 8.707548e+00 1.603023e+01 1.423265e+01 0.34830 0.56802 0.50502
Cr 8.707548e+00 1.359850e+01 1.358107e+01 0.34830 0.42512 0.50443
Co 8.707548e+00 1.116677e+01 1.292949e+01 0.34830 0.28221 0.50385
Fe 8.707548e+00 8.735042e+00 1.227791e+01 0.34830 0.13931 0.50326
Cr 8.707548e+00 6.303312e+00 1.162633e+01 0.34830 -0.00360 0.50267
Cr 8.717609e+00 2.024211e+01 1.310410e+01 0.34870 0.85482 0.33783
Co 8.717609e+00 1.781038e+01 1.245252e+01 0.34870 0.71192 0.33725
Fe 8.717609e+00 1.537865e+01 1.180094e+01 0.34870 0.56901 0.33666
Ni 8.717609e+00 1.294692e+01 1.114936e+01 0.34870 0.42611 0.33607
Cr 8.717609e+00 1.051519e+01 1.049778e+01 0.34870 0.28320 0.33549
Ni 8.717609e+00 8.083456e+00 9.846202e+00 0.34870 0.14030 0.33490
Ni 8.717609e+00 5.651726e+00 9.194622e+00 0.34870 -0.00261 0.33431
Co 8.727670e+00 1.959052e+01 1.067239e+01 0.34911 0.85581 0.16948
Ni 8.727670e+00 1.715879e+01 1.002081e+01 0.34911 0.71291 0.16889
Fe 8.727670e+00 1.472706e+01 9.369235e+00 0.34911 0.57000 0.16830
Fe 8.727670e+00 1.229533e+01 8.717654e+00 0.34911 0.42710 0.16772
Cr 8.727670e+00 9.863600e+00 8.066074e+00 0.34911 0.28419 0.16713
Cr 8.727670e+00 7.431870e+00 7.414494e+00 0.34911 0.14129 0.16654
Co 8.727670e+00 5.000140e+00 6.762914e+00 0.34911 -0.00162 0.16596
Fe 8.737730e+00 1.893893e+01 8.240687e+00 0.34951 0.85680 0.00112
Co 8.737730e+00 1.650720e+01 7.589107e+00 0.34951 0.71389 0.00053
Ni 8.737730e+00 1.407547e+01 6.937527e+00 0.34951 0.57099 -0.00005
Ni 8.737730e+00 1.164374e+01 6.285947e+00 0.34951 0.42808 -0.00064
Ni 8.737730e+00 9.212014e+00 5.634367e+00 0.34951 0.28518 -0.00123
Cr 8.737730e+00 6.780284e+00 4.982786e+00 0.34951 0.14228 -0.00181
Fe 8.737730e+00 4.348554e+00 4.331206e+00 0.34951 -0.00063 -0.00240
+------------------------------------------------------------------------------+
| |
| DFT Calculation [Started Thu May 31 09:59:18 2018] |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
| Process ID 0 at qb080 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| SCF Loop Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| K-point grid: 1 x 5 x 5 |
| Number of irreducible k-points: 13 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Real space grid sampling is (226, 130, 111) in a, b, and c directions. |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Memory requirements for the calculation |
+------------------------------------------------------------------------------+
| Dense matrices: 96 MB per matrix [Matrix dimensions 2520 x 2520] |
| Total memory required per k-point: 290 MB |
| |
| Storage of real-space orbitals: Enabled |
| Storage requires 32 MB |
| |
| Total memory required per real-space grid: 49 MB |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
| Memory required to store SCF history: 780 MB |
| Number of history steps: 20 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Checkpoint Handler |
+------------------------------------------------------------------------------+
| Filename : /tmp/checkpoint39500836.hdf5 |
| Interval : 0.5 h |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Diagonalization solver parallelization report |
+------------------------------------------------------------------------------+
| Total number of processes: 54 |
| Total number of k-points: 13 |
| Processes per k-point: 4 |
+------------------------------------------------------------------------------+
| Process occupation |
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
| WARNING: Some processes are idle. |
+------------------------------------------------------------------------------+
| 0 E = -350.769 dE = 2.741573e+01 dH = 1.191197e+00 |
| 1 E = -357.356 dE = 6.587277e+00 dH = 4.051148e+00 |
| 2 E = -361.402 dE = 4.046592e+00 dH = 1.967267e+00 |
| 3 E = -360.115 dE = 1.287514e+00 dH = 1.503082e+00 |
| 4 E = -357.481 dE = 2.633714e+00 dH = 9.014588e-01 |
| 5 E = -355.103 dE = 2.378164e+00 dH = 4.345233e-01 |
| 6 E = -350.275 dE = 4.828538e+00 dH = 2.432615e-01 |
| 7 E = -345.362 dE = 4.912268e+00 dH = 3.184453e-01 |
| 8 E = -339.885 dE = 5.477784e+00 dH = 3.190957e-01 |
| 9 E = -336.072 dE = 3.812669e+00 dH = 1.605890e-01 |
| 10 E = -333.859 dE = 2.212805e+00 dH = 1.535450e-01 |
| 11 E = -332.848 dE = 1.011200e+00 dH = 1.042752e-01 |
| 12 E = -331.691 dE = 1.157019e+00 dH = 9.252824e-02 |
| 13 E = -329.672 dE = 2.019178e+00 dH = 5.717012e-02 |
| 14 E = -327.154 dE = 2.517820e+00 dH = 7.049655e-02 |
| 15 E = -325.141 dE = 2.012584e+00 dH = 6.672458e-02 |
| 16 E = -321.567 dE = 3.574629e+00 dH = 4.795426e-02 |
| 17 E = -319.455 dE = 2.111595e+00 dH = 5.503950e-02 |
| 18 E = -318.028 dE = 1.426630e+00 dH = 5.218050e-02 |
| 19 E = -316.721 dE = 1.307316e+00 dH = 2.879365e-02 |
| 20 E = -315.891 dE = 8.297616e-01 dH = 2.028670e-02 |
| 21 E = -315.809 dE = 8.221993e-02 dH = 1.926365e-02 |
| 22 E = -315.63 dE = 1.795582e-01 dH = 1.491451e-02 |
| 23 E = -315.611 dE = 1.862676e-02 dH = 1.562966e-02 |
| 24 E = -315.565 dE = 4.542135e-02 dH = 1.700786e-02 |
| 25 E = -315.797 dE = 2.310279e-01 dH = 1.454976e-02 |
| 26 E = -315.886 dE = 8.923920e-02 dH = 1.601394e-02 |
| 27 E = -315.985 dE = 9.923544e-02 dH = 1.705280e-02 |
| 28 E = -315.958 dE = 2.707834e-02 dH = 1.829325e-02 |
| 29 E = -316.597 dE = 6.392156e-01 dH = 1.607765e-02 |
| 30 E = -316.686 dE = 8.871525e-02 dH = 1.591647e-02 |
| 31 E = -316.526 dE = 1.595795e-01 dH = 9.340846e-03 |
| 32 E = -316.561 dE = 3.478594e-02 dH = 8.631858e-03 |
| 33 E = -316.53 dE = 3.142179e-02 dH = 6.653020e-03 |
| 34 E = -316.564 dE = 3.402047e-02 dH = 7.767057e-03 |
| 35 E = -316.438 dE = 1.258627e-01 dH = 9.451780e-03 |
| 36 E = -316.403 dE = 3.522139e-02 dH = 7.634032e-03 |
| 37 E = -316.404 dE = 1.496391e-03 dH = 6.418015e-03 |
| Calculation Converged in 38 steps |
| |
| Fermi Level = -3.874995 eV |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| DFT Calculation [Finished Thu May 31 10:21:19 2018] |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -316.949 dE = 9.969744e-01 dH = 1.042132e-01 |
| 1 E = -316.601 dE = 3.472701e-01 dH = 8.033229e-01 |
| 2 E = -316.335 dE = 2.661444e-01 dH = 1.984493e-01 |
| 3 E = -316.252 dE = 8.351532e-02 dH = 7.890201e-02 |
| 4 E = -316.243 dE = 8.797802e-03 dH = 1.768894e-02 |
| 5 E = -316.252 dE = 9.217411e-03 dH = 1.042461e-02 |
| 6 E = -316.265 dE = 1.231417e-02 dH = 7.298361e-03 |
| 7 E = -316.271 dE = 6.405455e-03 dH = 7.258370e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Optimization Forces Report |
+------------------------------------------------------------------------------+
| Element Index x y z magnitude |
| (eV/Ang) (eV/Ang) (eV/Ang) (eV/Ang) |
+------------------------------------------------------------------------------+
| Fe 0 0.144037 0.780903 -1.743203 1.915545 |
| Fe 1 0.341176 -0.491253 0.132539 0.612615 |
| Co 2 0.114553 -0.233557 -0.273433 0.377408 |
| Co 3 -0.160728 1.214069 -0.929395 1.537391 |
| Ni 4 0.224956 0.751137 -1.203211 1.436150 |
| Fe 5 0.953188 -1.089052 0.394857 1.500171 |
| Ni 6 0.490019 0.521625 -0.560285 0.908917 |
| Cr 7 2.163456 0.171494 -0.104113 2.172738 |
| Cr 8 2.569331 -0.560241 0.589060 2.694870 |
| Ni 9 -0.042073 -0.979019 0.983545 1.388384 |
| Fe 10 -0.260627 0.250370 0.831354 0.906511 |
| Cr 11 3.168941 2.185148 1.233739 4.042174 |
| Cr 12 3.371499 -2.323475 0.963138 4.206325 |
| Fe 13 1.115307 0.062005 0.710352 1.323765 |
| Co 14 -0.477895 0.727208 -0.884460 1.240760 |
| Cr 15 2.565903 0.281299 -0.987127 2.763586 |
| Cr 16 1.725113 -0.529038 -0.128522 1.808981 |
| Co 17 -0.311627 0.690154 -0.606319 0.970075 |
| Cr 18 2.723760 0.885818 -1.271342 3.133664 |
| Co 19 -0.277177 -1.059844 -0.528890 1.216479 |
| Ni 20 0.242807 0.513952 0.008756 0.568488 |
| Fe 21 -0.198740 -0.498088 -0.946858 1.088177 |
| Co 22 -0.239903 0.322179 -0.814340 0.908021 |
| Fe 23 -0.115813 -0.882320 -0.276364 0.931815 |
| Fe 24 -0.160000 1.577513 -0.505820 1.664332 |
| Cr 25 2.674252 -0.377933 -0.931222 2.856857 |
| Fe 26 -0.152227 0.173799 -0.124668 0.262528 |
| Cr 27 1.953734 0.177529 0.150638 1.967558 |
| Co 28 -0.295971 1.054987 0.973771 1.465887 |
| Cr 29 1.773938 -0.331082 1.540713 2.372819 |
| Ni 30 -0.109743 -1.201972 0.335544 1.252745 |
| Co 31 -0.438018 0.660507 -0.585311 0.985251 |
| Co 32 -0.531918 0.007270 0.148898 0.552413 |
| Ni 33 -0.176948 0.079570 0.760664 0.785017 |
| Co 34 -0.355542 -0.633639 -0.190890 0.751231 |
| Cr 35 2.158802 1.489301 0.497657 2.669476 |
| Cr 36 1.943796 -2.096262 -0.089092 2.860173 |
| Ni 37 -0.274778 -0.949716 0.305614 1.034825 |
| Co 38 -0.344055 0.700853 0.611197 0.991530 |
| Cr 39 2.331904 0.362645 1.101623 2.604393 |
| Cr 40 2.191677 -1.491887 0.668975 2.734356 |
| Co 41 -0.113826 -0.041497 0.388911 0.407345 |
| Ni 42 0.691268 0.012640 -0.550252 0.883622 |
| Fe 43 -0.094326 0.192764 0.587496 0.625465 |
| Co 44 1.467818 -0.273214 -0.702591 1.650082 |
| Ni 45 1.344243 1.212602 -0.719408 1.948061 |
| Cr 46 0.031479 0.456857 0.286115 0.539973 |
| Ni 47 -0.070003 -0.035381 0.070221 0.105277 |
| Fe 48 0.438488 -0.323108 0.670662 0.863978 |
| Co 49 -0.366346 -0.097875 -0.534418 0.655279 |
| Cr 50 0.066440 -0.844424 0.606385 1.041715 |
| Co 51 0.604418 -1.023018 0.590575 1.326901 |
| Co 52 0.488317 0.847696 -0.675093 1.188609 |
| Cr 53 -2.419607 0.743865 -0.558695 2.592291 |
| Cr 54 -1.011740 -0.311025 -0.368458 1.120766 |
| Cr 55 -0.510407 -0.489883 -0.433845 0.829893 |
| Co 56 -0.065221 1.189849 -1.174387 1.673075 |
| Ni 57 -0.623804 -0.000857 -1.076422 1.244113 |
| Ni 58 0.498150 0.101749 -0.233544 0.559508 |
| Co 59 -0.044448 0.721079 -0.386951 0.819549 |
| Fe 60 -1.145320 -0.471396 -1.017305 1.602773 |
| Ni 61 0.118309 0.175330 -1.000053 1.022176 |
| Co 62 -0.539520 -0.473485 -0.228647 0.753359 |
| Ni 63 0.161097 -0.163402 -0.164468 0.282315 |
| Co 64 -0.637407 -0.176533 0.599742 0.892828 |
| Co 65 1.326655 0.446971 -0.212134 1.415908 |
| Fe 66 0.169986 0.224142 0.081964 0.293007 |
| Fe 67 -0.047054 -0.251277 -0.049090 0.260315 |
| Co 68 0.040201 0.123729 -0.032127 0.134004 |
| Co 69 -0.646556 -0.297337 -0.084296 0.716624 |
| Ni 70 -0.821077 0.330546 0.391190 0.967708 |
| Ni 71 -0.574771 -0.128627 0.393702 0.708455 |
| Fe 72 2.392581 -0.072267 0.065961 2.394581 |
| Co 73 1.279084 -0.094413 0.278669 1.312489 |
| Co 74 0.819326 -0.147026 0.061150 0.834656 |
| Co 75 0.014618 -0.398190 0.605355 0.724723 |
| Co 76 0.319234 -0.115136 0.220528 0.404721 |
| Co 77 -0.700103 0.043677 0.296905 0.761712 |
| Ni 78 0.167630 -1.014182 0.319407 1.076423 |
| Ni 79 0.889787 -0.067725 0.881463 1.254306 |
| Fe 80 0.793915 0.505716 0.805845 1.239127 |
| Fe 81 -0.655388 -0.182901 0.922339 1.146166 |
| Ni 82 -0.976815 -1.024089 0.970526 1.716056 |
| Fe 83 -0.659666 0.442929 0.553524 0.968367 |
| Cr 84 0.999657 0.385508 -1.050412 1.500432 |
| Ni 85 -0.350830 0.395866 -0.503469 0.730255 |
| Ni 86 0.218222 0.699253 -1.174426 1.384143 |
| Cr 87 0.859370 0.539199 -1.038189 1.451581 |
| Fe 88 -0.321881 -1.574744 -0.573570 1.706578 |
| Ni 89 0.512015 0.313049 -0.943041 1.117803 |
| Ni 90 -0.573855 1.328810 -0.835514 1.671266 |
| Cr 91 0.168320 0.907790 -0.315197 0.975583 |
| Cr 92 -0.660013 -0.996532 -0.008639 1.195310 |
| Cr 93 0.270848 0.105552 -0.148872 0.326593 |
| Ni 94 -0.044846 -0.841892 -0.452692 0.956934 |
| Co 95 -1.222127 0.006256 -0.591130 1.357596 |
| Co 96 -1.619424 0.017412 -0.327713 1.652342 |
| Fe 97 -0.573335 0.969302 -0.834780 1.401827 |
| Fe 98 0.693549 -0.120228 -1.148433 1.346984 |
| Ni 99 -0.095085 0.655003 -0.930837 1.142159 |
| Cr 100 -0.288467 0.476977 0.219725 0.599166 |
| Fe 101 0.553306 -1.135543 0.666733 1.428334 |
| Ni 102 0.412823 -0.317469 0.793049 0.948755 |
| Fe 103 0.263114 -0.324147 0.561788 0.699933 |
| Co 104 0.776729 0.710163 -0.151357 1.063272 |
| Ni 105 0.508319 0.299061 0.234280 0.634597 |
| Ni 106 0.308853 0.566268 0.476488 0.801929 |
| Cr 107 -0.327558 0.062932 0.513811 0.612582 |
| Fe 108 0.445201 0.108381 0.872345 0.985361 |
| Cr 109 0.487189 0.147603 1.228081 1.329407 |
| Fe 110 0.887378 -1.794597 0.393306 2.040272 |
| Fe 111 0.784558 0.180210 -0.621593 1.017047 |
| Fe 112 0.632871 1.122549 0.414429 1.353659 |
| Cr 113 -0.328133 0.683832 0.389404 0.852604 |
| Cr 114 0.039866 0.179520 -0.347565 0.393215 |
| Cr 115 0.115481 0.229194 0.676219 0.723283 |
| Cr 116 1.235621 -1.068054 -0.617315 1.746017 |
| Ni 117 0.952709 -0.427993 0.145934 1.054575 |
| Fe 118 0.621897 -0.858896 0.254779 1.090583 |
| Cr 119 0.398056 -0.150026 0.892077 0.988310 |
| Fe 120 -0.186569 -0.372280 -0.349420 0.543594 |
| Cr 121 -0.171963 0.710474 -0.328981 0.801606 |
| Cr 122 -0.789920 -0.361337 0.150213 0.881534 |
| Fe 123 -0.137259 -1.542699 0.304504 1.578443 |
| Ni 124 0.780992 0.125588 0.774211 1.106853 |
| Fe 125 0.205457 0.380166 1.165776 1.243291 |
| Fe 126 -1.603292 -0.422323 -0.196130 1.669541 |
| Ni 127 -0.179583 0.210909 -0.377812 0.468481 |
| Fe 128 -1.656957 1.873173 0.117060 2.503595 |
| Cr 129 -2.733925 0.104305 -0.897388 2.879328 |
| Co 130 0.219826 0.266470 -1.399823 1.441816 |
| Co 131 0.194646 0.047793 -1.348400 1.363214 |
| Ni 132 -0.157886 0.492625 -0.643407 0.825578 |
| Fe 133 -1.440892 -0.275492 -0.175851 1.477494 |
| Ni 134 -0.529252 0.025538 -0.306578 0.612168 |
| Co 135 -0.696252 0.099005 -0.167879 0.723016 |
| Fe 136 0.205691 0.172787 0.156654 0.310973 |
| Ni 137 0.424158 -0.394894 0.466382 0.743884 |
| Fe 138 -0.429761 0.226349 0.376264 0.614413 |
| Co 139 -0.234826 0.559289 0.738068 0.955349 |
| Co 140 0.128951 -0.654684 0.467968 0.815005 |
| Co 141 -0.256194 -0.204354 0.366170 0.491403 |
| Ni 142 -0.675224 0.212424 0.145839 0.722717 |
| Cr 143 -2.104559 -0.424848 0.039461 2.147375 |
| Co 144 -0.200793 -0.790723 0.827115 1.161758 |
| Fe 145 -0.202577 0.167063 0.971501 1.006360 |
| Cr 146 -2.443534 0.057137 -0.275431 2.459672 |
| Cr 147 -2.099518 -0.214129 0.091457 2.112390 |
| Co 148 -0.714984 -0.422161 0.075233 0.833716 |
| Fe 149 -1.229686 0.168632 -0.402255 1.304750 |
| Ni 150 -0.542479 0.422447 -0.165023 0.707091 |
| Cr 151 -3.338750 -0.037994 0.807378 3.435193 |
| Ni 152 0.020288 -0.546594 0.645262 0.845895 |
| Ni 153 0.059417 0.162730 0.235357 0.292241 |
| Co 154 -0.567755 0.290531 -0.445752 0.778106 |
| Ni 155 -0.713775 -0.006153 -0.234625 0.751373 |
| Fe 156 -1.882355 0.013775 -0.259957 1.900270 |
| Fe 157 -1.532128 1.777520 -0.214943 2.356522 |
| Cr 158 -2.421982 -0.003235 -1.105775 2.662470 |
| Cr 159 -2.090630 -0.271122 0.591855 2.189642 |
| Co 160 0.265554 -1.102269 -0.129536 1.141182 |
| Fe 161 -2.096615 -1.035159 1.138526 2.600691 |
| Co 162 -0.795299 0.317270 0.575946 1.031927 |
| Ni 163 -1.152697 -0.366285 0.736413 1.416043 |
| Ni 164 -0.877631 0.104437 0.983983 1.322636 |
| Ni 165 -0.207865 0.042044 0.187913 0.283349 |
| Cr 166 -2.433327 -0.181483 0.218535 2.449851 |
| Fe 167 -0.967229 -0.338240 0.423191 1.108616 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Geometry optimization using the LBFGS optimizer |
| Bravais Lattice: Unit Cell |
| External pressure: 0.000 GPa |
+------------------------------------------------------------------------------+
| Step Step Length Volume Max. Force Stress Error Enthalpy |
| (Ang) (Ang**3) (eV/Ang) (GPa) (eV) |
+------------------------------------------------------------------------------+
| OPT 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -316.102 dE = 1.078809e+00 dH = 1.663725e-01 |
| 1 E = -316.414 dE = 3.117986e-01 dH = 1.166847e+00 |
| 2 E = -316.71 dE = 2.964969e-01 dH = 2.625791e-01 |
| 3 E = -316.806 dE = 9.546497e-02 dH = 8.850132e-02 |
| 4 E = -316.804 dE = 1.610661e-03 dH = 2.414062e-02 |
| 5 E = -316.769 dE = 3.491781e-02 dH = 1.710456e-02 |
| 6 E = -316.731 dE = 3.855405e-02 dH = 9.346746e-03 |
| 7 E = -316.66 dE = 7.034742e-02 dH = 8.150162e-03 |
| 8 E = -316.621 dE = 3.910337e-02 dH = 9.439700e-03 |
| 9 E = -316.581 dE = 4.040143e-02 dH = 8.905941e-03 |
| 10 E = -316.523 dE = 5.800052e-02 dH = 8.323872e-03 |
| 11 E = -316.486 dE = 3.666168e-02 dH = 6.444541e-03 |
| 12 E = -316.473 dE = 1.326638e-02 dH = 6.167027e-03 |
| 13 E = -316.465 dE = 7.591317e-03 dH = 6.683169e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -345.998 dE = 2.942659e+01 dH = 1.234621e+00 |
| 1 E = -353.287 dE = 7.288736e+00 dH = 4.197316e+00 |
| 2 E = -357.524 dE = 4.236596e+00 dH = 2.030075e+00 |
| 3 E = -355.884 dE = 1.639822e+00 dH = 1.320254e+00 |
| 4 E = -353.595 dE = 2.288515e+00 dH = 7.984614e-01 |
| 5 E = -351.441 dE = 2.154540e+00 dH = 4.501876e-01 |
| 6 E = -347.234 dE = 4.206430e+00 dH = 2.513095e-01 |
| 7 E = -341.867 dE = 5.367557e+00 dH = 3.239091e-01 |
| 8 E = -336.193 dE = 5.673276e+00 dH = 3.393060e-01 |
| 9 E = -332.254 dE = 3.939046e+00 dH = 1.628318e-01 |
| 10 E = -329.78 dE = 2.474359e+00 dH = 1.690272e-01 |
| 11 E = -328.899 dE = 8.813114e-01 dH = 1.216210e-01 |
| 12 E = -327.421 dE = 1.477714e+00 dH = 8.983909e-02 |
| 13 E = -325.551 dE = 1.870488e+00 dH = 5.474625e-02 |
| 14 E = -323.639 dE = 1.911111e+00 dH = 7.052879e-02 |
| 15 E = -321.92 dE = 1.719035e+00 dH = 6.334657e-02 |
| 16 E = -317.224 dE = 4.696416e+00 dH = 4.901207e-02 |
| 17 E = -315.097 dE = 2.126521e+00 dH = 5.711503e-02 |
| 18 E = -313.878 dE = 1.219675e+00 dH = 4.505363e-02 |
| 19 E = -312.625 dE = 1.252867e+00 dH = 3.331666e-02 |
| 20 E = -311.759 dE = 8.661936e-01 dH = 2.257575e-02 |
| 21 E = -311.766 dE = 7.231701e-03 dH = 2.135739e-02 |
| 22 E = -311.559 dE = 2.066779e-01 dH = 1.390914e-02 |
| 23 E = -311.715 dE = 1.561389e-01 dH = 1.664655e-02 |
| 24 E = -311.537 dE = 1.784847e-01 dH = 1.596386e-02 |
| 25 E = -311.957 dE = 4.203998e-01 dH = 1.491080e-02 |
| 26 E = -312.044 dE = 8.649544e-02 dH = 1.427984e-02 |
| 27 E = -312.063 dE = 1.952351e-02 dH = 1.586216e-02 |
| 28 E = -312.043 dE = 2.055200e-02 dH = 1.409863e-02 |
| 29 E = -312.459 dE = 4.156995e-01 dH = 1.134915e-02 |
| 30 E = -312.492 dE = 3.305862e-02 dH = 1.081251e-02 |
| 31 E = -312.355 dE = 1.366696e-01 dH = 1.079309e-02 |
| 32 E = -312.363 dE = 7.798373e-03 dH = 8.090916e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.067105 0.408113 -0.451414 0.612237 |
| Fe 1 0.122616 -0.486069 0.078455 0.507398 |
| Co 2 0.059216 -0.139119 0.041421 0.156769 |
| Co 3 0.053476 0.552035 -0.191060 0.586605 |
| Ni 4 0.040963 0.302636 0.306825 0.432907 |
| Fe 5 0.401370 -0.816504 0.388575 0.989327 |
| Ni 6 0.266648 0.073662 -0.044338 0.280167 |
| Cr 7 1.700719 -0.059820 -0.490741 1.771115 |
| Cr 8 1.856328 -0.391697 0.012724 1.897246 |
| Ni 9 0.227093 -0.571284 0.273473 0.672848 |
| Fe 10 -0.099398 0.647725 0.549684 0.855325 |
| Cr 11 1.990495 0.140905 -0.129244 1.999658 |
| Cr 12 1.770814 0.176165 -0.083549 1.781515 |
| Fe 13 0.651230 -0.319683 0.199346 0.752354 |
| Co 14 -0.611519 0.306162 -0.381617 0.783149 |
| Cr 15 1.503474 -0.002122 -0.434877 1.565106 |
| Cr 16 1.250108 0.005395 0.065948 1.251857 |
| Co 17 -0.263265 0.377357 -0.437056 0.634606 |
| Cr 18 1.559505 0.072026 0.023739 1.561348 |
| Co 19 -0.364737 -0.582896 -0.251191 0.732050 |
| Ni 20 0.104617 0.378287 0.067891 0.398315 |
| Fe 21 -0.242129 -0.083959 -0.728389 0.772157 |
| Co 22 -0.269252 0.104396 -0.347779 0.452046 |
| Fe 23 -0.041550 -0.602232 0.040753 0.605038 |
| Fe 24 -0.101467 0.822548 -0.495412 0.965564 |
| Cr 25 1.857542 0.105951 -0.678842 1.980534 |
| Fe 26 -0.197339 0.039081 -0.220863 0.298748 |
| Cr 27 1.329796 -0.057873 -0.048174 1.331926 |
| Co 28 -0.198922 0.589554 0.617545 0.876645 |
| Cr 29 1.030378 -0.130571 0.160553 1.050955 |
| Ni 30 0.030971 -0.682578 0.062064 0.686093 |
| Co 31 -0.021620 0.246285 -0.288976 0.380304 |
| Co 32 -0.368589 -0.032756 0.212480 0.426706 |
| Ni 33 -0.213608 -0.024187 0.487620 0.532904 |
| Co 34 -0.361724 -0.471701 0.240407 0.641203 |
| Cr 35 1.323313 0.119463 0.242075 1.350566 |
| Cr 36 1.167938 -0.525824 0.315849 1.319216 |
| Ni 37 0.247443 -0.757697 -0.030236 0.797651 |
| Co 38 -0.128286 0.491586 0.282964 0.581535 |
| Cr 39 1.855957 0.042122 0.073888 1.857904 |
| Cr 40 1.353447 -0.164694 0.387483 1.417423 |
| Co 41 -0.157084 0.023096 0.280123 0.321990 |
| Ni 42 0.612937 -0.091095 -0.231540 0.661514 |
| Fe 43 0.378927 -0.024755 0.259896 0.460157 |
| Co 44 0.746703 -0.145556 -0.036796 0.761647 |
| Ni 45 0.590285 0.492762 -0.037872 0.769861 |
| Cr 46 0.995266 0.146609 -0.108263 1.011815 |
| Ni 47 0.320199 0.185983 -0.119394 0.389065 |
| Fe 48 0.179002 -0.179220 0.337832 0.422246 |
| Co 49 0.668072 -0.097704 -0.449104 0.810902 |
| Cr 50 0.636874 -0.160316 -0.336941 0.738132 |
| Co 51 0.724078 -0.653162 -0.061469 0.977081 |
| Co 52 0.860509 0.778594 -0.775019 1.395470 |
| Cr 53 0.566723 0.227544 -0.311466 0.685538 |
| Cr 54 -0.105108 -0.021881 -0.241058 0.263885 |
| Cr 55 0.141040 -0.144721 -0.344569 0.399455 |
| Co 56 0.391797 0.387976 -0.767207 0.944794 |
| Ni 57 -0.081817 -0.026582 -0.265983 0.279549 |
| Ni 58 0.330057 0.361671 -0.116073 0.503206 |
| Co 59 0.226809 0.399453 -0.445097 0.639622 |
| Fe 60 0.095598 -0.055557 -0.785404 0.793148 |
| Ni 61 0.034939 -0.086203 -0.473084 0.482142 |
| Co 62 -0.083256 -0.109471 -0.426578 0.448202 |
| Ni 63 0.140043 -0.125913 -0.276427 0.334482 |
| Co 64 -0.233545 -0.093994 0.227763 0.339491 |
| Co 65 0.655711 0.468364 -0.085419 0.810320 |
| Fe 66 0.503296 0.062555 0.101350 0.517196 |
| Fe 67 0.418192 0.010158 -0.032058 0.419541 |
| Co 68 0.250538 -0.199913 -0.008055 0.320623 |
| Co 69 0.073760 -0.121704 -0.084209 0.165359 |
| Ni 70 0.184588 0.075949 0.164673 0.258762 |
| Ni 71 0.180982 0.117760 0.341101 0.403698 |
| Fe 72 0.872351 0.009653 0.136176 0.882968 |
| Co 73 0.813309 -0.123761 0.350992 0.894418 |
| Co 74 0.891247 -0.030007 0.038378 0.892577 |
| Co 75 0.538973 -0.510829 0.450706 0.868662 |
| Co 76 0.296363 -0.153370 0.216033 0.397522 |
| Co 77 0.535822 -0.166227 0.565801 0.796786 |
| Ni 78 0.159872 -0.511673 0.097433 0.544850 |
| Ni 79 0.490718 -0.097786 0.391603 0.635389 |
| Fe 80 0.804319 0.301897 0.429318 0.960409 |
| Fe 81 0.753455 -0.033002 0.411686 0.859226 |
| Ni 82 -0.096015 -0.371635 0.654524 0.758771 |
| Fe 83 0.072005 0.129052 0.543738 0.563462 |
| Cr 84 -0.363730 0.784037 -0.196077 0.886262 |
| Ni 85 -0.506589 0.356560 -0.427615 0.752743 |
| Ni 86 -0.090219 0.264392 -0.214744 0.352360 |
| Cr 87 -0.339247 0.241486 -0.649367 0.771415 |
| Fe 88 -0.920335 -0.986520 -0.319726 1.386529 |
| Ni 89 -0.140709 -0.107986 -0.137892 0.224664 |
| Ni 90 -0.404461 0.631412 -0.079506 0.754050 |
| Cr 91 -0.314552 0.135972 -0.723750 0.800778 |
| Cr 92 -0.461907 0.145368 -0.319325 0.580050 |
| Cr 93 -0.199483 -0.132146 -0.502474 0.556540 |
| Ni 94 -0.704796 -0.163699 -0.265081 0.770586 |
| Co 95 -1.142501 -0.191077 -0.543057 1.279348 |
| Co 96 -0.988036 0.024382 -0.384261 1.060409 |
| Fe 97 -0.551307 0.725862 -0.640837 1.114220 |
| Fe 98 0.085569 0.148237 -0.533060 0.559865 |
| Ni 99 -0.144019 0.396923 -0.286143 0.510066 |
| Cr 100 -0.085803 0.186390 0.043423 0.209735 |
| Fe 101 0.058587 -0.572498 0.305784 0.651682 |
| Ni 102 -0.095947 -0.315901 0.479116 0.581851 |
| Fe 103 0.153272 -0.109980 0.410220 0.451518 |
| Co 104 -0.097475 0.223110 -0.305201 0.390419 |
| Ni 105 -0.005526 0.201366 0.088355 0.219967 |
| Ni 106 -0.043828 0.478048 0.249139 0.540852 |
| Cr 107 -0.159072 0.346295 0.322268 0.499080 |
| Fe 108 0.155295 0.176083 0.926542 0.955826 |
| Cr 109 -0.455419 -0.410363 0.416931 0.741374 |
| Fe 110 0.041792 -0.937723 0.237942 0.968343 |
| Fe 111 0.136677 -0.093468 -0.233752 0.286456 |
| Fe 112 0.173797 0.627700 0.634948 0.909600 |
| Cr 113 -0.246444 0.280945 0.546855 0.662356 |
| Cr 114 -0.013171 0.194989 0.144028 0.242772 |
| Cr 115 -0.126003 -0.037668 0.471694 0.489684 |
| Cr 116 -0.398000 -0.619509 0.366554 0.822531 |
| Ni 117 0.014914 -0.514125 0.113580 0.526732 |
| Fe 118 0.013807 -0.164468 0.336349 0.374662 |
| Cr 119 0.064715 0.204162 -0.330497 0.393825 |
| Fe 120 -0.442792 0.020774 -0.408666 0.602913 |
| Cr 121 -0.451554 0.090391 -0.558914 0.724194 |
| Cr 122 -0.424478 0.091584 -0.382722 0.578831 |
| Fe 123 -0.790548 -1.154623 0.009235 1.399359 |
| Ni 124 -0.035857 -0.277603 0.553377 0.620141 |
| Fe 125 -0.277624 0.571506 0.438994 0.772276 |
| Fe 126 -1.089338 -0.212191 -0.003958 1.109819 |
| Ni 127 -0.139547 0.223456 0.147463 0.301913 |
| Fe 128 -1.101819 1.137817 0.232867 1.600893 |
| Cr 129 -1.939184 0.344485 0.008192 1.969562 |
| Co 130 0.128815 0.017767 -0.781115 0.791864 |
| Co 131 0.044690 0.026265 -0.625300 0.627445 |
| Ni 132 0.064795 0.119972 -0.027555 0.139107 |
| Fe 133 -0.924708 -0.131152 -0.162605 0.948012 |
| Ni 134 -0.446957 -0.059463 -0.337455 0.563189 |
| Co 135 -0.464839 0.082662 -0.108248 0.484382 |
| Fe 136 0.105426 0.242154 -0.119492 0.289881 |
| Ni 137 0.036333 -0.215386 0.064408 0.227727 |
| Fe 138 -0.614528 0.188145 0.181510 0.667824 |
| Co 139 -0.133990 0.335444 0.317562 0.480959 |
| Co 140 0.117750 -0.353438 0.321988 0.492402 |
| Co 141 -0.256232 -0.106827 0.208253 0.347039 |
| Ni 142 -0.542033 -0.122099 0.115404 0.567473 |
| Cr 143 -1.550402 -0.217313 0.172792 1.575065 |
| Co 144 -0.096190 -0.611544 0.722168 0.951191 |
| Fe 145 -0.040391 -0.033167 0.908193 0.909696 |
| Cr 146 -1.518776 0.082762 -0.062260 1.522303 |
| Cr 147 -1.375112 -0.173536 0.161211 1.395363 |
| Co 148 -0.682584 -0.261980 0.041840 0.732328 |
| Fe 149 -0.987357 0.174375 -0.296656 1.045603 |
| Ni 150 -0.367329 0.108521 -0.066777 0.388801 |
| Cr 151 -2.035515 -0.119233 0.255508 2.054950 |
| Ni 152 0.382712 -0.033828 0.524574 0.650224 |
| Ni 153 0.146775 -0.099802 0.064687 0.188912 |
| Co 154 -0.637505 0.157432 -0.209867 0.689377 |
| Ni 155 -0.459646 -0.043513 0.051578 0.464573 |
| Fe 156 -1.294225 0.262759 -0.145436 1.328613 |
| Fe 157 -1.423393 1.046141 0.117197 1.770366 |
| Cr 158 -1.763962 -0.061143 0.106097 1.768207 |
| Cr 159 -1.243303 -0.314826 0.381214 1.337999 |
| Co 160 0.310540 -0.894895 -0.114753 0.954170 |
| Fe 161 -1.159430 -0.437211 0.480372 1.328981 |
| Co 162 -0.616547 0.128024 0.244627 0.675546 |
| Ni 163 -0.512923 0.289986 0.327977 0.674352 |
| Ni 164 -0.361001 0.112860 0.086525 0.388002 |
| Ni 165 -0.005316 0.059325 -0.236348 0.243737 |
| Cr 166 -1.471130 0.169234 -0.280848 1.507229 |
| Fe 167 -0.683173 -0.357405 -0.055472 0.773008 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| OPT 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -342.434 dE = 3.047397e+01 dH = 1.274988e+00 |
| 1 E = -349.778 dE = 7.344306e+00 dH = 4.447564e+00 |
| 2 E = -353.936 dE = 4.158170e+00 dH = 1.951556e+00 |
| 3 E = -352.418 dE = 1.517979e+00 dH = 1.253664e+00 |
| 4 E = -349.951 dE = 2.467789e+00 dH = 6.263621e-01 |
| 5 E = -348.111 dE = 1.839346e+00 dH = 3.783167e-01 |
| 6 E = -344.292 dE = 3.819121e+00 dH = 2.853256e-01 |
| 7 E = -338.617 dE = 5.675385e+00 dH = 3.402078e-01 |
| 8 E = -333.347 dE = 5.270170e+00 dH = 3.746780e-01 |
| 9 E = -329.167 dE = 4.179477e+00 dH = 1.798243e-01 |
| 10 E = -326.733 dE = 2.434105e+00 dH = 1.915150e-01 |
| 11 E = -325.577 dE = 1.155730e+00 dH = 1.165489e-01 |
| 12 E = -324.078 dE = 1.498819e+00 dH = 8.685687e-02 |
| 13 E = -322.247 dE = 1.831501e+00 dH = 5.317673e-02 |
| 14 E = -320.438 dE = 1.808514e+00 dH = 5.720777e-02 |
| 15 E = -318.898 dE = 1.540098e+00 dH = 5.905595e-02 |
| 16 E = -315.036 dE = 3.862236e+00 dH = 4.802713e-02 |
| 17 E = -312.384 dE = 2.651765e+00 dH = 4.885976e-02 |
| 18 E = -310.626 dE = 1.758446e+00 dH = 4.824627e-02 |
| 19 E = -309.239 dE = 1.386716e+00 dH = 2.839593e-02 |
| 20 E = -308.375 dE = 8.640207e-01 dH = 2.244724e-02 |
| 21 E = -308.37 dE = 5.343676e-03 dH = 1.871857e-02 |
| 22 E = -308.254 dE = 1.153958e-01 dH = 1.475282e-02 |
| 23 E = -308.353 dE = 9.883262e-02 dH = 1.371949e-02 |
| 24 E = -308.259 dE = 9.398787e-02 dH = 1.306927e-02 |
| 25 E = -308.616 dE = 3.562863e-01 dH = 1.365488e-02 |
| 26 E = -308.702 dE = 8.625069e-02 dH = 1.069652e-02 |
| 27 E = -308.921 dE = 2.188317e-01 dH = 1.324815e-02 |
| 28 E = -308.811 dE = 1.093625e-01 dH = 9.653204e-03 |
| 29 E = -308.959 dE = 1.473909e-01 dH = 9.348663e-03 |
| 30 E = -309.047 dE = 8.874866e-02 dH = 9.177328e-03 |
| 31 E = -309.017 dE = 3.020426e-02 dH = 9.791692e-03 |
| 32 E = -308.969 dE = 4.808123e-02 dH = 8.107313e-03 |
| 33 E = -308.976 dE = 6.448245e-03 dH = 5.642470e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.054093 0.186209 -0.079730 0.209659 |
| Fe 1 0.083958 -0.337593 0.073381 0.355532 |
| Co 2 0.140943 -0.044136 0.042545 0.153698 |
| Co 3 0.250598 0.239044 0.105129 0.361930 |
| Ni 4 0.160297 0.125483 0.214011 0.295367 |
| Fe 5 0.218166 -0.688249 0.318883 0.789284 |
| Ni 6 0.012970 -0.005469 -0.045249 0.047388 |
| Cr 7 1.419537 -0.093385 -0.475366 1.499926 |
| Cr 8 1.415899 -0.243785 -0.100216 1.440223 |
| Ni 9 0.344611 -0.241511 0.025714 0.421599 |
| Fe 10 0.091385 0.192411 0.355128 0.414112 |
| Cr 11 1.656058 0.244619 0.095479 1.676747 |
| Cr 12 1.390102 -0.001969 -0.219815 1.407376 |
| Fe 13 0.431500 -0.068665 0.162323 0.466107 |
| Co 14 -0.543031 0.098444 -0.239587 0.601645 |
| Cr 15 1.174770 0.124336 -0.211392 1.200096 |
| Cr 16 1.000360 0.041524 -0.244536 1.030651 |
| Co 17 -0.128570 0.200551 -0.334315 0.410508 |
| Cr 18 1.114050 0.112201 -0.351536 1.173573 |
| Co 19 -0.277304 -0.249604 -0.228294 0.437399 |
| Ni 20 -0.040969 0.166063 -0.130787 0.215315 |
| Fe 21 -0.164493 -0.040263 -0.456526 0.486924 |
| Co 22 -0.243281 -0.030064 -0.199818 0.316254 |
| Fe 23 0.031369 -0.233463 0.102550 0.256916 |
| Fe 24 -0.009517 0.222525 -0.269780 0.349842 |
| Cr 25 1.476409 0.213907 -0.185191 1.503275 |
| Fe 26 -0.170573 -0.000517 -0.178116 0.246618 |
| Cr 27 1.103740 0.020801 -0.074427 1.106442 |
| Co 28 -0.065703 0.286057 0.279662 0.405409 |
| Cr 29 0.711464 -0.083357 0.173534 0.737050 |
| Ni 30 0.223146 -0.267552 -0.066950 0.354769 |
| Co 31 0.215346 0.055113 -0.157251 0.272286 |
| Co 32 -0.112938 -0.102834 -0.001334 0.152746 |
| Ni 33 0.114625 0.020609 0.346687 0.365726 |
| Co 34 -0.244388 -0.216216 0.214891 0.390709 |
| Cr 35 1.032191 0.083724 0.197819 1.054306 |
| Cr 36 0.937480 -0.426795 0.153463 1.041429 |
| Ni 37 0.325343 -0.359076 -0.093325 0.493450 |
| Co 38 0.094518 0.088730 0.148170 0.196878 |
| Cr 39 1.676847 0.204184 0.106601 1.692593 |
| Cr 40 1.115970 -0.037163 0.392262 1.183486 |
| Co 41 -0.112819 -0.000296 0.240520 0.265665 |
| Ni 42 0.528549 -0.015024 -0.221288 0.573200 |
| Fe 43 0.286211 -0.064893 -0.017758 0.294012 |
| Co 44 0.228422 0.009690 0.065615 0.237857 |
| Ni 45 0.150270 0.086859 0.108963 0.204935 |
| Cr 46 0.349440 0.057023 -0.070014 0.360918 |
| Ni 47 0.292091 0.142753 -0.044176 0.328096 |
| Fe 48 0.044432 -0.059541 0.207562 0.220457 |
| Co 49 0.614103 -0.164302 -0.299533 0.702735 |
| Cr 50 0.522114 -0.002568 -0.358999 0.633632 |
| Co 51 0.317734 -0.284746 -0.215302 0.477902 |
| Co 52 0.732027 0.453781 -0.542240 1.017745 |
| Cr 53 0.342046 0.178405 -0.455332 0.596783 |
| Cr 54 -0.009701 -0.028890 -0.219165 0.221274 |
| Cr 55 0.066785 -0.140295 -0.159246 0.222491 |
| Co 56 0.371910 0.080768 -0.548464 0.667572 |
| Ni 57 0.077513 -0.010826 -0.100957 0.127741 |
| Ni 58 0.096728 0.447302 -0.154532 0.483027 |
| Co 59 0.182138 0.143289 -0.395263 0.458191 |
| Fe 60 0.468107 0.064293 -0.518631 0.701595 |
| Ni 61 -0.025100 -0.119904 -0.309429 0.332796 |
| Co 62 0.072524 0.011883 -0.491561 0.497025 |
| Ni 63 0.000749 -0.151691 -0.259277 0.300391 |
| Co 64 -0.041302 0.027349 0.045420 0.067207 |
| Co 65 0.228123 0.437273 -0.030656 0.494153 |
| Fe 66 0.439680 0.098501 0.076414 0.457012 |
| Fe 67 0.269712 -0.049421 -0.037777 0.276793 |
| Co 68 0.185443 -0.238640 -0.014708 0.302580 |
| Co 69 0.199103 -0.071817 -0.044393 0.216265 |
| Ni 70 0.353038 0.019154 0.140321 0.380385 |
| Ni 71 0.141927 0.041763 0.144224 0.206611 |
| Fe 72 0.279957 0.048023 0.154943 0.323557 |
| Co 73 0.305304 -0.057647 0.316763 0.443703 |
| Co 74 0.508173 -0.093169 -0.006669 0.516686 |
| Co 75 0.374591 -0.413039 0.263287 0.616636 |
| Co 76 0.096733 -0.150600 0.168014 0.245492 |
| Co 77 0.506403 -0.173259 0.387274 0.660639 |
| Ni 78 0.138472 -0.250904 0.176144 0.336384 |
| Ni 79 0.002963 -0.105574 0.190942 0.218205 |
| Fe 80 0.567242 0.136014 0.324802 0.667652 |
| Fe 81 0.499901 -0.054756 0.311810 0.591713 |
| Ni 82 -0.001102 -0.020216 0.479407 0.479834 |
| Fe 83 0.272402 -0.003718 0.396057 0.480706 |
| Cr 84 -0.096094 0.521152 -0.329165 0.623845 |
| Ni 85 -0.281235 0.474479 -0.348969 0.652689 |
| Ni 86 -0.031253 0.222717 -0.316565 0.388321 |
| Cr 87 -0.145122 -0.214633 -0.380829 0.460606 |
| Fe 88 -0.380419 -0.506060 -0.358439 0.727526 |
| Ni 89 -0.168932 -0.212519 -0.065546 0.279282 |
| Ni 90 -0.117678 0.517287 0.054762 0.533323 |
| Cr 91 -0.093864 0.130016 -0.547379 0.570384 |
| Cr 92 -0.269975 0.003155 -0.327318 0.424303 |
| Cr 93 -0.168512 0.133485 -0.389916 0.445252 |
| Ni 94 -0.393881 -0.130287 -0.055026 0.418503 |
| Co 95 -0.375732 -0.088772 -0.227314 0.448025 |
| Co 96 -0.410496 -0.000884 -0.191193 0.452838 |
| Fe 97 -0.392433 0.427558 -0.463908 0.742981 |
| Fe 98 -0.114836 0.226744 -0.424692 0.494938 |
| Ni 99 -0.072010 0.257031 -0.148794 0.305597 |
| Cr 100 -0.048342 0.088130 -0.120070 0.156591 |
| Fe 101 -0.080533 -0.269626 0.154169 0.320861 |
| Ni 102 -0.159644 -0.224691 0.155864 0.316648 |
| Fe 103 0.100497 -0.055729 0.266055 0.289811 |
| Co 104 -0.254131 0.003328 -0.340007 0.424498 |
| Ni 105 -0.074999 0.072205 0.038823 0.111111 |
| Ni 106 -0.229918 0.435018 0.265054 0.558889 |
| Cr 107 -0.079757 0.113100 0.350229 0.376581 |
| Fe 108 0.031875 0.069050 0.735992 0.739911 |
| Cr 109 -0.318340 -0.278606 0.399602 0.581931 |
| Fe 110 -0.073285 -0.649483 0.214038 0.687758 |
| Fe 111 -0.039782 -0.188892 -0.046746 0.198615 |
| Fe 112 0.022081 0.322100 0.378594 0.497563 |
| Cr 113 -0.105568 0.395816 0.285792 0.499492 |
| Cr 114 0.091373 0.025687 0.122751 0.155166 |
| Cr 115 -0.025397 0.005983 0.315783 0.316859 |
| Cr 116 -0.456565 -0.211689 0.300851 0.586323 |
| Ni 117 -0.283735 -0.469020 0.013222 0.548325 |
| Fe 118 -0.045634 0.105836 0.324782 0.344626 |
| Cr 119 -0.014841 0.232448 0.028321 0.234637 |
| Fe 120 -0.460228 0.091860 -0.231042 0.523095 |
| Cr 121 -0.186927 0.126604 -0.185513 0.292208 |
| Cr 122 0.002589 -0.131896 -0.014949 0.132765 |
| Fe 123 -0.522267 -0.679083 -0.138640 0.867835 |
| Ni 124 -0.058756 -0.352219 0.382516 0.523287 |
| Fe 125 -0.299754 0.339647 0.288212 0.536916 |
| Fe 126 -0.791931 -0.039577 0.022514 0.793239 |
| Ni 127 -0.242447 0.194543 0.134665 0.338766 |
| Fe 128 -0.762392 0.778498 0.148661 1.099727 |
| Cr 129 -1.633352 0.251858 0.075209 1.654366 |
| Co 130 -0.097298 0.056292 -0.515044 0.527168 |
| Co 131 -0.118232 -0.008028 -0.283115 0.306916 |
| Ni 132 -0.089064 0.056129 0.049727 0.116428 |
| Fe 133 -0.767877 -0.111183 -0.152713 0.790770 |
| Ni 134 -0.472949 -0.112372 -0.294951 0.568599 |
| Co 135 -0.404266 0.063909 -0.113725 0.424793 |
| Fe 136 -0.063173 0.306498 -0.042015 0.315748 |
| Ni 137 -0.314763 -0.093756 -0.103161 0.344250 |
| Fe 138 -0.708989 0.081112 0.162316 0.731841 |
| Co 139 -0.166537 0.212048 0.191118 0.330493 |
| Co 140 0.076411 -0.151422 0.208241 0.268574 |
| Co 141 -0.189829 -0.113461 0.088031 0.238029 |
| Ni 142 -0.111259 0.008868 0.177229 0.209445 |
| Cr 143 -1.195269 -0.236475 -0.017020 1.218555 |
| Co 144 -0.107636 -0.462703 0.523096 0.706618 |
| Fe 145 0.001611 -0.028223 0.711703 0.712264 |
| Cr 146 -1.111998 0.013034 0.126735 1.119272 |
| Cr 147 -1.018790 -0.182882 0.132161 1.043477 |
| Co 148 -0.612587 -0.174512 0.079749 0.641932 |
| Fe 149 -0.709814 0.110965 -0.092101 0.724315 |
| Ni 150 -0.109686 0.160375 0.157899 0.250367 |
| Cr 151 -1.610172 -0.007202 0.407093 1.660852 |
| Ni 152 0.327101 0.051366 0.401703 0.520575 |
| Ni 153 0.244370 -0.134879 0.128457 0.307263 |
| Co 154 -0.430678 0.024525 -0.108768 0.444877 |
| Ni 155 -0.343830 -0.033233 0.127946 0.368366 |
| Fe 156 -0.877468 0.369047 -0.044219 0.952943 |
| Fe 157 -1.133748 0.656211 0.088533 1.312949 |
| Cr 158 -1.461674 0.041904 0.150015 1.469950 |
| Cr 159 -0.857208 -0.304190 0.152262 0.922237 |
| Co 160 0.338154 -0.605952 -0.164297 0.713106 |
| Fe 161 -0.841545 -0.245323 0.277214 0.919364 |
| Co 162 -0.507684 0.127531 0.120695 0.537191 |
| Ni 163 -0.648076 0.198681 0.085131 0.683172 |
| Ni 164 -0.149605 0.122657 0.115606 0.225370 |
| Ni 165 -0.195869 0.041139 -0.129304 0.238278 |
| Cr 166 -1.116360 0.053195 -0.248182 1.144850 |
| Fe 167 -0.576830 -0.206871 -0.174761 0.637236 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| OPT 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -338.805 dE = 3.154159e+01 dH = 1.302341e+00 |
| 1 E = -346.393 dE = 7.588383e+00 dH = 4.599632e+00 |
| 2 E = -350.645 dE = 4.251225e+00 dH = 1.941936e+00 |
| 3 E = -349.351 dE = 1.293196e+00 dH = 1.187229e+00 |
| 4 E = -346.615 dE = 2.736160e+00 dH = 5.622582e-01 |
| 5 E = -344.224 dE = 2.391433e+00 dH = 2.493400e-01 |
| 6 E = -340.894 dE = 3.330364e+00 dH = 2.933518e-01 |
| 7 E = -335.254 dE = 5.639807e+00 dH = 4.181011e-01 |
| 8 E = -330.516 dE = 4.737539e+00 dH = 4.158081e-01 |
| 9 E = -326.311 dE = 4.204905e+00 dH = 1.919759e-01 |
| 10 E = -323.876 dE = 2.435183e+00 dH = 2.090019e-01 |
| 11 E = -322.368 dE = 1.508563e+00 dH = 1.332657e-01 |
| 12 E = -320.805 dE = 1.562650e+00 dH = 8.769158e-02 |
| 13 E = -318.973 dE = 1.831819e+00 dH = 5.157350e-02 |
| 14 E = -317.312 dE = 1.660697e+00 dH = 5.183801e-02 |
| 15 E = -315.889 dE = 1.423577e+00 dH = 5.263048e-02 |
| 16 E = -312.104 dE = 3.784392e+00 dH = 4.287558e-02 |
| 17 E = -309.186 dE = 2.918898e+00 dH = 4.115075e-02 |
| 18 E = -307.471 dE = 1.714165e+00 dH = 4.837056e-02 |
| 19 E = -306.077 dE = 1.393952e+00 dH = 3.082137e-02 |
| 20 E = -305.08 dE = 9.978791e-01 dH = 1.963189e-02 |
| 21 E = -305.058 dE = 2.177331e-02 dH = 1.787169e-02 |
| 22 E = -305.103 dE = 4.486138e-02 dH = 1.409954e-02 |
| 23 E = -305.017 dE = 8.580793e-02 dH = 1.153560e-02 |
| 24 E = -305 dE = 1.634207e-02 dH = 1.104624e-02 |
| 25 E = -305.368 dE = 3.673992e-01 dH = 1.222946e-02 |
| 26 E = -305.398 dE = 3.060467e-02 dH = 1.085754e-02 |
| 27 E = -305.727 dE = 3.284127e-01 dH = 1.119465e-02 |
| 28 E = -305.276 dE = 4.511345e-01 dH = 7.430702e-03 |
| 29 E = -305.51 dE = 2.338949e-01 dH = 1.072149e-02 |
| 30 E = -305.774 dE = 2.647305e-01 dH = 7.968731e-03 |
| 31 E = -305.776 dE = 1.415100e-03 dH = 6.854568e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.014935 -0.000306 -0.009200 0.017544 |
| Fe 1 0.030298 -0.264761 0.019948 0.267235 |
| Co 2 0.077646 -0.029800 0.024048 0.086575 |
| Co 3 0.196743 0.128447 0.122830 0.265130 |
| Ni 4 0.294575 0.106091 0.273438 0.415690 |
| Fe 5 0.056698 -0.436222 0.196177 0.481653 |
| Ni 6 0.019841 0.023328 -0.033855 0.045651 |
| Cr 7 1.166116 -0.022570 -0.338973 1.214594 |
| Cr 8 1.208965 -0.242851 -0.171234 1.244948 |
| Ni 9 0.422487 -0.117368 0.001555 0.438489 |
| Fe 10 0.114024 0.100170 0.239154 0.283250 |
| Cr 11 1.278515 0.098506 0.168353 1.293308 |
| Cr 12 0.948714 0.145554 -0.114637 0.966636 |
| Fe 13 0.255327 -0.068085 0.077562 0.275396 |
| Co 14 -0.453599 0.017334 -0.161124 0.481678 |
| Cr 15 0.936045 0.060169 -0.210970 0.961410 |
| Cr 16 0.797898 0.054392 -0.023728 0.800102 |
| Co 17 -0.050184 0.080798 -0.272595 0.288712 |
| Cr 18 0.871083 0.081105 -0.183161 0.893819 |
| Co 19 -0.197345 -0.092212 -0.233502 0.319329 |
| Ni 20 -0.033197 0.092826 -0.142093 0.172943 |
| Fe 21 -0.083166 0.001487 -0.235279 0.249550 |
| Co 22 -0.181993 -0.053345 -0.088186 0.209150 |
| Fe 23 0.073243 -0.078561 -0.004407 0.107498 |
| Fe 24 0.029458 0.093974 -0.216974 0.238279 |
| Cr 25 1.204792 0.036897 -0.222762 1.225768 |
| Fe 26 -0.132405 0.073165 -0.126215 0.197014 |
| Cr 27 0.956664 -0.014843 -0.068941 0.959260 |
| Co 28 0.021275 0.103226 0.063297 0.122942 |
| Cr 29 0.523312 -0.156282 0.165570 0.570695 |
| Ni 30 0.264554 -0.169981 -0.041553 0.317189 |
| Co 31 0.236447 -0.037846 -0.145283 0.280083 |
| Co 32 -0.039585 -0.041756 0.012998 0.058987 |
| Ni 33 0.069907 -0.016217 0.123661 0.142976 |
| Co 34 -0.114653 -0.010905 0.186879 0.219518 |
| Cr 35 0.873910 -0.033958 0.117450 0.882420 |
| Cr 36 0.752884 -0.213628 0.128533 0.793090 |
| Ni 37 0.109098 -0.239246 -0.105089 0.283169 |
| Co 38 0.114729 0.005737 0.143758 0.184017 |
| Cr 39 1.297550 0.111285 0.101837 1.306289 |
| Cr 40 0.976779 -0.007048 0.360453 1.041188 |
| Co 41 -0.064807 -0.015322 0.225013 0.234660 |
| Ni 42 0.492464 0.085478 -0.065644 0.504119 |
| Fe 43 0.233284 -0.087471 -0.080891 0.261947 |
| Co 44 0.114906 0.051479 -0.020609 0.127586 |
| Ni 45 0.007462 0.033578 0.098662 0.104486 |
| Cr 46 0.434851 0.083903 -0.136569 0.463450 |
| Ni 47 0.297286 -0.040722 -0.003903 0.300087 |
| Fe 48 -0.061875 0.042817 0.117004 0.139110 |
| Co 49 0.534485 -0.116807 -0.227805 0.592632 |
| Cr 50 0.476593 -0.000222 -0.258020 0.541955 |
| Co 51 0.181415 -0.099251 -0.167024 0.265818 |
| Co 52 0.556233 0.298157 -0.362828 0.727968 |
| Cr 53 0.397679 0.151949 -0.220492 0.479431 |
| Cr 54 0.014498 0.057503 0.046796 0.075543 |
| Cr 55 0.151257 -0.100241 -0.086690 0.201102 |
| Co 56 0.279141 -0.058766 -0.382120 0.476853 |
| Ni 57 0.130460 0.030937 -0.050502 0.143274 |
| Ni 58 0.018308 0.352158 -0.148899 0.382782 |
| Co 59 0.116293 0.062443 -0.337980 0.362841 |
| Fe 60 0.496613 0.021062 -0.434004 0.659869 |
| Ni 61 -0.141353 -0.072565 -0.283614 0.325089 |
| Co 62 0.083062 0.057856 -0.428928 0.440711 |
| Ni 63 -0.111990 -0.155658 -0.217166 0.289711 |
| Co 64 0.006775 0.050218 -0.062748 0.080654 |
| Co 65 0.111449 0.375500 -0.051494 0.395060 |
| Fe 66 0.368322 0.065293 0.008589 0.374163 |
| Fe 67 0.230839 -0.046581 -0.016855 0.236094 |
| Co 68 0.149004 -0.237426 -0.072133 0.289442 |
| Co 69 0.192738 -0.037587 0.001419 0.196374 |
| Ni 70 0.299090 -0.049040 0.036518 0.305276 |
| Ni 71 0.196769 0.031058 0.054915 0.206635 |
| Fe 72 0.221940 0.044637 0.118967 0.255740 |
| Co 73 0.116717 -0.017884 0.292002 0.314972 |
| Co 74 0.314778 -0.143497 -0.030846 0.347316 |
| Co 75 0.207776 -0.242937 0.151638 0.353812 |
| Co 76 -0.026089 -0.113079 0.115565 0.163777 |
| Co 77 0.444639 -0.162459 0.252395 0.536470 |
| Ni 78 0.096705 -0.119502 0.108647 0.188247 |
| Ni 79 -0.018440 -0.069327 0.114697 0.135283 |
| Fe 80 0.536895 0.032482 0.263638 0.599013 |
| Fe 81 0.439775 -0.085392 0.289297 0.533279 |
| Ni 82 -0.036279 0.152762 0.362615 0.395148 |
| Fe 83 0.270738 -0.036761 0.260882 0.377770 |
| Cr 84 -0.158826 0.422158 -0.313284 0.549172 |
| Ni 85 -0.208476 0.363657 -0.263530 0.495133 |
| Ni 86 -0.130884 -0.050783 -0.232756 0.271817 |
| Cr 87 -0.159022 -0.143210 -0.371511 0.428740 |
| Fe 88 -0.242555 -0.315675 -0.302836 0.500193 |
| Ni 89 -0.275115 -0.081233 -0.006485 0.286930 |
| Ni 90 -0.046367 0.284867 0.066142 0.296098 |
| Cr 91 -0.262570 0.040436 -0.333975 0.426752 |
| Cr 92 -0.187821 0.114988 -0.325301 0.392835 |
| Cr 93 -0.331005 0.044887 -0.184080 0.381398 |
| Ni 94 -0.283744 -0.019294 0.025754 0.285563 |
| Co 95 -0.178490 -0.114374 -0.207177 0.296416 |
| Co 96 -0.250994 0.055919 -0.080307 0.269396 |
| Fe 97 -0.312642 0.289939 -0.341169 0.546082 |
| Fe 98 -0.181922 0.160068 -0.286335 0.375106 |
| Ni 99 -0.053610 0.124616 -0.136772 0.192639 |
| Cr 100 0.138750 0.037002 -0.017307 0.144639 |
| Fe 101 -0.120135 -0.221824 0.127486 0.282650 |
| Ni 102 -0.182023 -0.058180 0.107398 0.219207 |
| Fe 103 0.035130 -0.031992 0.194505 0.200225 |
| Co 104 -0.236722 -0.083893 -0.251067 0.355120 |
| Ni 105 -0.046990 0.050910 -0.018827 0.071794 |
| Ni 106 -0.290680 0.288912 0.234057 0.471962 |
| Cr 107 -0.114863 0.158327 0.134093 0.237154 |
| Fe 108 -0.033636 -0.043976 0.518577 0.521524 |
| Cr 109 -0.276454 -0.203983 0.230745 0.413859 |
| Fe 110 -0.034381 -0.402292 0.164798 0.436095 |
| Fe 111 -0.113951 -0.156535 0.071500 0.206398 |
| Fe 112 -0.017311 0.207505 0.285376 0.353266 |
| Cr 113 -0.223226 0.203626 0.192269 0.358135 |
| Cr 114 -0.088733 -0.133522 0.162940 0.228585 |
| Cr 115 -0.117874 -0.030282 0.275419 0.301109 |
| Cr 116 -0.463888 -0.409322 0.144083 0.635214 |
| Ni 117 -0.300893 -0.203375 0.000356 0.363178 |
| Fe 118 -0.002449 0.168870 0.271372 0.319633 |
| Cr 119 0.030686 0.244981 -0.088765 0.262367 |
| Fe 120 -0.425633 0.123131 -0.104995 0.455356 |
| Cr 121 -0.279784 0.002664 -0.267551 0.387130 |
| Cr 122 -0.094079 -0.141330 -0.043232 0.175197 |
| Fe 123 -0.448886 -0.462551 -0.013271 0.644692 |
| Ni 124 -0.058232 -0.244592 0.152922 0.294281 |
| Fe 125 -0.260290 0.188756 0.213709 0.386072 |
| Fe 126 -0.550132 0.080978 -0.004041 0.556075 |
| Ni 127 -0.118736 0.305031 0.120770 0.348895 |
| Fe 128 -0.442079 0.471104 0.134509 0.659898 |
| Cr 129 -1.136389 0.223920 0.037219 1.158838 |
| Co 130 -0.128159 0.048578 -0.391204 0.414518 |
| Co 131 -0.096491 0.037559 -0.120279 0.158708 |
| Ni 132 -0.219181 -0.056953 0.070962 0.237318 |
| Fe 133 -0.581009 -0.111996 -0.040854 0.593113 |
| Ni 134 -0.414364 -0.039459 -0.183651 0.454953 |
| Co 135 -0.314067 0.011890 -0.097343 0.329021 |
| Fe 136 -0.145959 0.253665 -0.019997 0.293342 |
| Ni 137 -0.439855 -0.169193 -0.267633 0.541965 |
| Fe 138 -0.632841 0.040770 0.214093 0.669317 |
| Co 139 -0.172292 0.137021 0.180334 0.284569 |
| Co 140 0.013353 -0.084035 0.130657 0.155921 |
| Co 141 -0.156616 -0.071429 0.039679 0.176650 |
| Ni 142 -0.118216 -0.061247 0.085420 0.158186 |
| Cr 143 -0.898432 -0.121341 -0.011670 0.906664 |
| Co 144 -0.059670 -0.317421 0.411898 0.523428 |
| Fe 145 0.037949 -0.029135 0.558036 0.560084 |
| Cr 146 -0.902050 0.011628 0.035304 0.902815 |
| Cr 147 -0.749876 -0.088053 0.187318 0.777917 |
| Co 148 -0.466327 -0.172236 0.076974 0.503042 |
| Fe 149 -0.454166 0.079046 0.037112 0.462485 |
| Ni 150 -0.075825 0.262991 0.243322 0.366223 |
| Cr 151 -1.269400 0.035727 0.368625 1.322323 |
| Ni 152 0.229688 0.201455 0.325952 0.446750 |
| Ni 153 0.079546 -0.403403 -0.040736 0.413184 |
| Co 154 -0.316495 -0.092897 -0.055124 0.334422 |
| Ni 155 -0.125730 -0.009944 0.219654 0.253288 |
| Fe 156 -0.598419 0.317830 -0.012170 0.677695 |
| Fe 157 -0.838263 0.473379 0.068989 0.965159 |
| Cr 158 -1.136561 -0.047621 0.060760 1.139180 |
| Cr 159 -0.659142 -0.264725 0.160302 0.728179 |
| Co 160 0.291956 -0.393000 -0.167907 0.517571 |
| Fe 161 -0.565364 -0.100680 0.104095 0.583616 |
| Co 162 -0.407677 0.088050 -0.004444 0.417101 |
| Ni 163 -0.270454 0.218555 0.096518 0.360870 |
| Ni 164 -0.199568 -0.011001 -0.044814 0.204834 |
| Ni 165 -0.204531 0.103412 0.031201 0.231302 |
| Cr 166 -0.800825 0.020805 -0.166789 0.818274 |
| Fe 167 -0.477930 -0.124093 -0.262632 0.559278 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| OPT 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -335.334 dE = 3.252212e+01 dH = 1.321086e+00 |
| 1 E = -343.17 dE = 7.836000e+00 dH = 4.704394e+00 |
| 2 E = -347.585 dE = 4.414718e+00 dH = 1.992974e+00 |
| 3 E = -346.532 dE = 1.053410e+00 dH = 1.159432e+00 |
| 4 E = -343.878 dE = 2.653216e+00 dH = 6.109950e-01 |
| 5 E = -341.382 dE = 2.496105e+00 dH = 3.636056e-01 |
| 6 E = -338.462 dE = 2.919921e+00 dH = 3.290337e-01 |
| 7 E = -332.625 dE = 5.837714e+00 dH = 3.346571e-01 |
| 8 E = -327.723 dE = 4.901839e+00 dH = 3.478021e-01 |
| 9 E = -323.573 dE = 4.150259e+00 dH = 1.997841e-01 |
| 10 E = -321.13 dE = 2.442600e+00 dH = 1.954672e-01 |
| 11 E = -319.357 dE = 1.772449e+00 dH = 1.555839e-01 |
| 12 E = -317.673 dE = 1.684798e+00 dH = 9.452204e-02 |
| 13 E = -315.242 dE = 2.431059e+00 dH = 4.929599e-02 |
| 14 E = -314.34 dE = 9.018386e-01 dH = 4.724098e-02 |
| 15 E = -312.811 dE = 1.528615e+00 dH = 5.002417e-02 |
| 16 E = -308.401 dE = 4.410359e+00 dH = 4.142322e-02 |
| 17 E = -305.554 dE = 2.846375e+00 dH = 3.977270e-02 |
| 18 E = -304.426 dE = 1.128800e+00 dH = 3.221824e-02 |
| 19 E = -302.975 dE = 1.450745e+00 dH = 2.928426e-02 |
| 20 E = -301.964 dE = 1.010555e+00 dH = 1.790954e-02 |
| 21 E = -301.942 dE = 2.268875e-02 dH = 1.725807e-02 |
| 22 E = -302.084 dE = 1.419919e-01 dH = 1.234182e-02 |
| 23 E = -301.885 dE = 1.982952e-01 dH = 9.958199e-03 |
| 24 E = -301.938 dE = 5.283854e-02 dH = 8.868939e-03 |
| 25 E = -302.28 dE = 3.420763e-01 dH = 1.024714e-02 |
| 26 E = -302.352 dE = 7.182794e-02 dH = 9.088181e-03 |
| 27 E = -302.445 dE = 9.261922e-02 dH = 8.385234e-03 |
| 28 E = -302.384 dE = 6.041860e-02 dH = 6.647688e-03 |
| 29 E = -302.56 dE = 1.752191e-01 dH = 1.022898e-02 |
| 30 E = -302.593 dE = 3.328316e-02 dH = 6.157276e-03 |
| 31 E = -302.615 dE = 2.234875e-02 dH = 5.264674e-03 |
| 32 E = -302.581 dE = 3.400407e-02 dH = 3.955668e-03 |
| 33 E = -302.512 dE = 6.867516e-02 dH = 3.051996e-03 |
| 34 E = -302.487 dE = 2.579626e-02 dH = 2.939637e-03 |
| 35 E = -302.421 dE = 6.532516e-02 dH = 3.656731e-03 |
| 36 E = -302.4 dE = 2.129206e-02 dH = 2.774536e-03 |
| 37 E = -302.322 dE = 7.784452e-02 dH = 2.225980e-03 |
| 38 E = -302.292 dE = 2.982540e-02 dH = 2.914944e-03 |
| 39 E = -302.285 dE = 7.179258e-03 dH = 2.027887e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.009052 -0.028999 -0.005029 0.030793 |
| Fe 1 0.013987 -0.196170 -0.053526 0.203822 |
| Co 2 0.026023 -0.062826 -0.003434 0.068089 |
| Co 3 0.125362 0.089446 0.100891 0.184106 |
| Ni 4 0.134814 0.023552 0.156645 0.208007 |
| Fe 5 0.015847 -0.308204 0.208156 0.372250 |
| Ni 6 0.014567 -0.044500 -0.037987 0.060295 |
| Cr 7 0.793116 -0.031149 -0.168423 0.811400 |
| Cr 8 0.922576 -0.079061 -0.080664 0.929464 |
| Ni 9 0.276646 -0.091755 -0.009063 0.291607 |
| Fe 10 0.057229 0.014947 0.191056 0.200003 |
| Cr 11 1.012792 0.137976 0.023135 1.022409 |
| Cr 12 0.700980 -0.035531 -0.165523 0.721134 |
| Fe 13 0.109979 -0.014505 0.076536 0.134772 |
| Co 14 -0.318839 -0.028814 -0.145425 0.351621 |
| Cr 15 0.727877 0.038266 -0.230188 0.764366 |
| Cr 16 0.605628 -0.006798 0.063240 0.608959 |
| Co 17 0.002331 0.046257 -0.230928 0.235527 |
| Cr 18 0.641028 0.095191 -0.141467 0.663318 |
| Co 19 -0.173888 0.000499 -0.195819 0.261882 |
| Ni 20 -0.136676 0.048610 -0.184838 0.234964 |
| Fe 21 -0.075467 -0.006922 -0.219679 0.232383 |
| Co 22 -0.148119 -0.037188 -0.035199 0.156720 |
| Fe 23 0.049818 -0.044222 0.041013 0.078227 |
| Fe 24 0.016015 0.024734 -0.158019 0.160743 |
| Cr 25 0.924796 -0.000956 -0.184208 0.942964 |
| Fe 26 -0.148906 0.039146 -0.091555 0.179131 |
| Cr 27 0.720450 -0.018383 -0.055103 0.722788 |
| Co 28 -0.001849 0.022616 0.014655 0.027012 |
| Cr 29 0.442343 -0.042689 0.060410 0.448486 |
| Ni 30 0.200769 -0.126876 -0.046495 0.242007 |
| Co 31 0.215651 -0.037691 -0.094750 0.238544 |
| Co 32 0.002447 -0.043984 -0.016241 0.046951 |
| Ni 33 0.031864 -0.011263 0.045342 0.056552 |
| Co 34 -0.079297 -0.024296 0.108283 0.136395 |
| Cr 35 0.679055 0.030244 0.079676 0.684381 |
| Cr 36 0.580420 -0.130020 0.031656 0.595646 |
| Ni 37 0.090555 -0.105911 -0.063298 0.153049 |
| Co 38 0.109003 -0.036491 0.109483 0.158744 |
| Cr 39 0.994792 0.091587 0.076200 1.001901 |
| Cr 40 0.748681 -0.104737 0.212023 0.785141 |
| Co 41 -0.087984 -0.035185 0.241511 0.259435 |
| Ni 42 0.428167 0.086781 -0.038083 0.438529 |
| Fe 43 0.161622 -0.027642 -0.094596 0.189299 |
| Co 44 0.103430 0.023513 -0.062418 0.123072 |
| Ni 45 0.063681 0.020865 0.090548 0.112648 |
| Cr 46 0.174802 0.048539 -0.089316 0.202210 |
| Ni 47 0.180194 0.018536 0.045877 0.186864 |
| Fe 48 -0.088498 0.017150 0.136070 0.163221 |
| Co 49 0.359308 -0.136960 -0.135643 0.407749 |
| Cr 50 0.341848 0.069359 -0.182785 0.393804 |
| Co 51 0.113785 -0.010790 -0.127077 0.170915 |
| Co 52 0.333152 0.190523 -0.222090 0.443411 |
| Cr 53 0.345937 0.174394 -0.240110 0.455783 |
| Cr 54 0.046928 0.040803 0.002453 0.062235 |
| Cr 55 0.129092 -0.181549 -0.119267 0.252684 |
| Co 56 0.115916 -0.102480 -0.270032 0.311217 |
| Ni 57 0.156543 0.042514 -0.046797 0.168828 |
| Ni 58 0.037320 0.258307 -0.078548 0.272553 |
| Co 59 0.098425 0.000723 -0.256057 0.274323 |
| Fe 60 0.435210 0.005838 -0.310258 0.534511 |
| Ni 61 -0.122286 -0.029712 -0.096847 0.158795 |
| Co 62 0.039505 0.030237 -0.369403 0.372738 |
| Ni 63 -0.072600 -0.088307 -0.183404 0.216115 |
| Co 64 0.003761 0.083158 -0.081052 0.116184 |
| Co 65 0.101827 0.251870 -0.066153 0.279613 |
| Fe 66 0.258602 0.053014 -0.000887 0.263982 |
| Fe 67 0.153490 -0.060770 -0.015962 0.165852 |
| Co 68 0.139799 -0.196874 -0.089224 0.257419 |
| Co 69 0.143732 -0.045383 0.018110 0.151811 |
| Ni 70 0.241469 -0.024569 -0.012015 0.243013 |
| Ni 71 0.113307 -0.007538 -0.000296 0.113558 |
| Fe 72 0.097694 0.030116 0.077709 0.128413 |
| Co 73 0.050515 0.012929 0.240619 0.246204 |
| Co 74 0.153903 -0.130754 -0.056708 0.209758 |
| Co 75 0.132378 -0.174452 0.098758 0.240231 |
| Co 76 -0.059363 -0.075658 0.106735 0.143667 |
| Co 77 0.359354 -0.047122 0.157755 0.395275 |
| Ni 78 0.017650 -0.061029 0.052448 0.082382 |
| Ni 79 -0.087170 -0.028826 0.067906 0.114196 |
| Fe 80 0.379306 0.004016 0.211799 0.434451 |
| Fe 81 0.341762 -0.084696 0.247904 0.430617 |
| Ni 82 -0.053219 0.135258 0.168424 0.222471 |
| Fe 83 0.232382 -0.052022 0.194659 0.307571 |
| Cr 84 0.020227 0.336932 -0.207198 0.396060 |
| Ni 85 -0.107937 0.325328 -0.206008 0.399910 |
| Ni 86 -0.094165 0.008219 -0.212958 0.232993 |
| Cr 87 -0.128418 -0.160176 -0.152720 0.255872 |
| Fe 88 -0.111409 -0.194441 -0.233253 0.323460 |
| Ni 89 -0.270763 -0.073316 -0.013663 0.280846 |
| Ni 90 -0.001385 0.146804 0.012075 0.147307 |
| Cr 91 -0.058861 0.066463 -0.182924 0.203331 |
| Cr 92 -0.107673 0.042019 -0.161226 0.198376 |
| Cr 93 -0.207777 0.036987 -0.088662 0.228911 |
| Ni 94 -0.145098 -0.053441 -0.063759 0.167256 |
| Co 95 -0.080491 -0.077924 -0.145155 0.183360 |
| Co 96 -0.174252 0.038815 -0.013704 0.179048 |
| Fe 97 -0.213234 0.217549 -0.287389 0.418795 |
| Fe 98 -0.210615 0.122410 -0.196896 0.313227 |
| Ni 99 -0.021116 0.089645 -0.015210 0.093345 |
| Cr 100 -0.013355 0.004089 0.016573 0.021673 |
| Fe 101 -0.067033 -0.131877 0.115291 0.187556 |
| Ni 102 -0.123554 0.013500 0.038989 0.130261 |
| Fe 103 -0.023598 -0.047491 0.150505 0.159575 |
| Co 104 -0.154586 -0.134174 -0.175094 0.269365 |
| Ni 105 -0.001538 -0.017845 -0.060479 0.063076 |
| Ni 106 -0.256852 0.191245 0.077088 0.329378 |
| Cr 107 -0.062675 0.076888 0.081432 0.128340 |
| Fe 108 -0.044548 -0.053695 0.413098 0.418948 |
| Cr 109 -0.297886 -0.243901 0.054511 0.388839 |
| Fe 110 0.006855 -0.241283 0.155431 0.287095 |
| Fe 111 -0.135415 -0.103659 0.100074 0.197731 |
| Fe 112 -0.035844 0.136028 0.168558 0.219545 |
| Cr 113 -0.080251 0.166775 0.108681 0.214629 |
| Cr 114 -0.071652 -0.001430 0.121922 0.141425 |
| Cr 115 -0.043515 -0.116139 0.133067 0.181903 |
| Cr 116 -0.352434 -0.184436 0.054244 0.401458 |
| Ni 117 -0.235425 -0.195945 0.022668 0.307137 |
| Fe 118 0.039024 0.158889 0.219364 0.273659 |
| Cr 119 0.053984 0.205041 0.041396 0.216032 |
| Fe 120 -0.358657 0.080004 -0.041757 0.369837 |
| Cr 121 -0.242130 0.048126 -0.104169 0.267944 |
| Cr 122 -0.083106 -0.194725 0.024867 0.213174 |
| Fe 123 -0.237892 -0.282431 -0.074593 0.376728 |
| Ni 124 -0.044433 -0.182157 0.054752 0.195329 |
| Fe 125 -0.172835 0.107005 0.177213 0.269678 |
| Fe 126 -0.423923 0.114375 0.002470 0.439088 |
| Ni 127 -0.079983 0.205012 0.026051 0.221598 |
| Fe 128 -0.318273 0.339867 0.100577 0.476364 |
| Cr 129 -0.944312 0.088759 0.088000 0.952548 |
| Co 130 -0.146241 0.075375 -0.316299 0.356529 |
| Co 131 -0.074783 0.036626 -0.029415 0.088313 |
| Ni 132 -0.241872 0.033656 0.080366 0.257086 |
| Fe 133 -0.473463 -0.089930 -0.032468 0.483021 |
| Ni 134 -0.185719 0.048528 -0.054694 0.199595 |
| Co 135 -0.233490 -0.004262 -0.105135 0.256104 |
| Fe 136 -0.150722 0.154530 -0.003849 0.215897 |
| Ni 137 -0.178617 0.017640 -0.076000 0.194913 |
| Fe 138 -0.528760 -0.029524 0.246425 0.584110 |
| Co 139 -0.166372 0.080016 0.163896 0.246868 |
| Co 140 0.004316 -0.004161 0.112724 0.112883 |
| Co 141 -0.074504 -0.111859 0.043193 0.141170 |
| Ni 142 -0.027451 -0.038048 0.076520 0.089758 |
| Cr 143 -0.713234 -0.172205 0.070104 0.737069 |
| Co 144 -0.044018 -0.225089 0.304847 0.381490 |
| Fe 145 0.098221 -0.043457 0.434177 0.447264 |
| Cr 146 -0.696826 0.004689 -0.001614 0.696843 |
| Cr 147 -0.687378 -0.197060 -0.017092 0.715271 |
| Co 148 -0.353336 -0.076879 0.094860 0.373838 |
| Fe 149 -0.324820 0.057713 0.112598 0.348593 |
| Ni 150 -0.020706 0.127799 0.122434 0.178189 |
| Cr 151 -0.971145 0.061865 0.361503 1.038092 |
| Ni 152 0.065582 0.168349 0.219086 0.283974 |
| Ni 153 0.056325 -0.250950 -0.001735 0.257199 |
| Co 154 -0.176268 -0.076416 -0.027273 0.194045 |
| Ni 155 -0.074484 0.007168 0.188019 0.202362 |
| Fe 156 -0.439175 0.276316 0.013976 0.519057 |
| Fe 157 -0.638496 0.317515 0.071253 0.716637 |
| Cr 158 -0.915995 0.016160 0.073316 0.919066 |
| Cr 159 -0.514329 -0.190734 0.116837 0.560861 |
| Co 160 0.258707 -0.301267 -0.171776 0.432664 |
| Fe 161 -0.372868 -0.044348 0.046001 0.378303 |
| Co 162 -0.291650 0.123533 -0.029625 0.318116 |
| Ni 163 -0.226434 0.151652 0.021552 0.273378 |
| Ni 164 -0.128228 0.048016 0.057594 0.148542 |
| Ni 165 -0.175701 0.010867 0.001837 0.176046 |
| Cr 166 -0.628629 0.139770 -0.158616 0.663226 |
| Fe 167 -0.372868 -0.094154 -0.233566 0.449943 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| OPT 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -331.77 dE = 3.369009e+01 dH = 1.339629e+00 |
| 1 E = -339.983 dE = 8.213631e+00 dH = 4.777121e+00 |
| 2 E = -344.604 dE = 4.620919e+00 dH = 2.004663e+00 |
| 3 E = -343.797 dE = 8.070674e-01 dH = 1.109578e+00 |
| 4 E = -341.477 dE = 2.319770e+00 dH = 7.331790e-01 |
| 5 E = -339.733 dE = 1.744772e+00 dH = 4.625385e-01 |
| 6 E = -336.616 dE = 3.116326e+00 dH = 2.837964e-01 |
| 7 E = -330.469 dE = 6.147647e+00 dH = 2.726539e-01 |
| 8 E = -325.011 dE = 5.457221e+00 dH = 3.707423e-01 |
| 9 E = -320.777 dE = 4.234005e+00 dH = 2.134835e-01 |
| 10 E = -318.241 dE = 2.536088e+00 dH = 1.988667e-01 |
| 11 E = -316.362 dE = 1.879211e+00 dH = 1.700144e-01 |
| 12 E = -314.623 dE = 1.739129e+00 dH = 9.747680e-02 |
| 13 E = -312.146 dE = 2.477376e+00 dH = 5.137993e-02 |
| 14 E = -311.285 dE = 8.601561e-01 dH = 4.430001e-02 |
| 15 E = -309.803 dE = 1.482215e+00 dH = 4.733314e-02 |
| 16 E = -305.407 dE = 4.396462e+00 dH = 4.184773e-02 |
| 17 E = -302.236 dE = 3.171172e+00 dH = 3.469338e-02 |
| 18 E = -301.218 dE = 1.017840e+00 dH = 2.911435e-02 |
| 19 E = -299.893 dE = 1.325007e+00 dH = 2.638222e-02 |
| 20 E = -298.866 dE = 1.027227e+00 dH = 1.823607e-02 |
| 21 E = -298.805 dE = 6.013664e-02 dH = 1.545466e-02 |
| 22 E = -298.909 dE = 1.033166e-01 dH = 1.036161e-02 |
| 23 E = -298.817 dE = 9.143584e-02 dH = 9.544941e-03 |
| 24 E = -298.923 dE = 1.054074e-01 dH = 8.292416e-03 |
| 25 E = -299.204 dE = 2.810576e-01 dH = 9.524979e-03 |
| 26 E = -299.247 dE = 4.307130e-02 dH = 7.515801e-03 |
| 27 E = -299.321 dE = 7.391915e-02 dH = 8.449908e-03 |
| 28 E = -299.208 dE = 1.128132e-01 dH = 7.092732e-03 |
| 29 E = -299.496 dE = 2.884681e-01 dH = 6.329742e-03 |
| 30 E = -299.376 dE = 1.204293e-01 dH = 4.606851e-03 |
| 31 E = -299.454 dE = 7.769134e-02 dH = 4.185882e-03 |
| 32 E = -299.407 dE = 4.654879e-02 dH = 3.353297e-03 |
| 33 E = -299.369 dE = 3.834957e-02 dH = 3.613992e-03 |
| 34 E = -299.344 dE = 2.512854e-02 dH = 2.456027e-03 |
| 35 E = -299.359 dE = 1.571832e-02 dH = 2.929641e-03 |
| 36 E = -299.314 dE = 4.545135e-02 dH = 2.909079e-03 |
| 37 E = -299.263 dE = 5.137402e-02 dH = 3.239949e-03 |
| 38 E = -299.267 dE = 4.322410e-03 dH = 2.741349e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.036476 -0.053097 0.015315 0.066215 |
| Fe 1 0.026444 -0.164435 -0.019298 0.167662 |
| Co 2 -0.035422 -0.059292 -0.014937 0.070664 |
| Co 3 0.120011 0.050857 0.117037 0.175177 |
| Ni 4 0.278951 0.068847 0.241127 0.375094 |
| Fe 5 -0.009787 -0.182979 0.076577 0.198597 |
| Ni 6 0.024150 -0.027495 -0.004440 0.036863 |
| Cr 7 0.624409 0.026557 -0.099846 0.632899 |
| Cr 8 0.707086 -0.092051 -0.048301 0.714686 |
| Ni 9 0.246300 -0.057897 -0.026055 0.254351 |
| Fe 10 0.026219 0.006338 0.120935 0.123907 |
| Cr 11 0.691612 -0.024016 0.108078 0.700417 |
| Cr 12 0.451018 0.091322 -0.040696 0.461966 |
| Fe 13 0.027027 -0.079201 0.015417 0.085093 |
| Co 14 -0.206926 -0.040004 -0.114518 0.239860 |
| Cr 15 0.488868 0.089752 -0.161122 0.522501 |
| Cr 16 0.412727 -0.046872 -0.011675 0.415544 |
| Co 17 0.014064 0.012746 -0.183837 0.184815 |
| Cr 18 0.453564 0.023598 -0.135845 0.474058 |
| Co 19 -0.035506 0.004459 -0.173250 0.176908 |
| Ni 20 -0.148423 0.028981 -0.107888 0.185766 |
| Fe 21 -0.036938 -0.007733 -0.135019 0.140194 |
| Co 22 -0.095060 -0.029028 -0.019309 0.101252 |
| Fe 23 0.029878 0.028022 0.017248 0.044446 |
| Fe 24 0.024935 0.025799 -0.124605 0.129668 |
| Cr 25 0.679554 -0.006372 -0.145593 0.695005 |
| Fe 26 -0.116224 0.009189 -0.088546 0.146400 |
| Cr 27 0.577234 0.002459 -0.029874 0.578012 |
| Co 28 -0.015985 -0.057067 -0.046775 0.075499 |
| Cr 29 0.255093 -0.078083 0.016320 0.267275 |
| Ni 30 0.131696 -0.090118 0.003857 0.159624 |
| Co 31 0.170634 -0.018526 -0.082237 0.190321 |
| Co 32 0.020614 -0.069917 -0.120693 0.140996 |
| Ni 33 -0.017861 0.036425 -0.001445 0.040595 |
| Co 34 -0.039417 -0.025703 0.049539 0.068326 |
| Cr 35 0.572525 -0.018322 -0.008146 0.572876 |
| Cr 36 0.408349 -0.176693 -0.001938 0.444942 |
| Ni 37 0.048460 -0.021515 -0.012504 0.054476 |
| Co 38 0.092865 0.028200 0.100419 0.139654 |
| Cr 39 0.700697 -0.019992 0.025541 0.701447 |
| Cr 40 0.564445 -0.006896 0.135291 0.580474 |
| Co 41 -0.098796 -0.096235 0.174084 0.222097 |
| Ni 42 0.331457 0.001536 -0.092969 0.344252 |
| Fe 43 0.062920 -0.060916 -0.088753 0.124687 |
| Co 44 -0.009853 0.026804 -0.065066 0.071057 |
| Ni 45 0.016079 0.146039 0.132903 0.198114 |
| Cr 46 0.200980 0.056825 -0.117934 0.239855 |
| Ni 47 -0.045781 -0.147944 0.048184 0.162188 |
| Fe 48 -0.143114 0.053025 0.038954 0.157514 |
| Co 49 0.303170 -0.058278 -0.036323 0.310850 |
| Cr 50 0.424309 0.057817 -0.225314 0.483888 |
| Co 51 0.077129 0.027785 -0.095984 0.126229 |
| Co 52 0.203187 0.165368 -0.112496 0.285109 |
| Cr 53 0.339646 0.055239 -0.110470 0.361406 |
| Cr 54 0.013404 0.027610 0.033023 0.045083 |
| Cr 55 0.098883 -0.117853 -0.113609 0.191244 |
| Co 56 0.067478 -0.155052 -0.198071 0.260435 |
| Ni 57 0.202532 0.068554 -0.023363 0.215093 |
| Ni 58 0.079464 0.162150 0.016591 0.181335 |
| Co 59 0.091320 0.032167 -0.223339 0.243422 |
| Fe 60 0.352020 0.030937 -0.219890 0.416206 |
| Ni 61 -0.091734 0.009590 -0.154161 0.179646 |
| Co 62 0.017669 0.010197 -0.271485 0.272250 |
| Ni 63 -0.086867 -0.025835 -0.016858 0.092182 |
| Co 64 0.005333 0.052166 -0.114436 0.125878 |
| Co 65 0.052759 0.180249 -0.046025 0.193369 |
| Fe 66 0.167813 -0.000185 -0.041963 0.172980 |
| Fe 67 0.049679 -0.080860 -0.072948 0.119698 |
| Co 68 0.112477 -0.127858 -0.052194 0.178110 |
| Co 69 0.099740 -0.052967 0.001399 0.112941 |
| Ni 70 0.212346 -0.028943 -0.060718 0.222744 |
| Ni 71 0.166346 0.035652 0.050821 0.177552 |
| Fe 72 0.160755 0.037834 0.036640 0.169163 |
| Co 73 -0.007946 0.044527 0.186491 0.191898 |
| Co 74 0.106373 -0.070841 0.005319 0.127914 |
| Co 75 0.024271 -0.104303 0.014509 0.108068 |
| Co 76 -0.087324 -0.035517 0.073494 0.119534 |
| Co 77 0.298174 -0.024140 0.128890 0.325735 |
| Ni 78 0.043619 0.019699 -0.024082 0.053579 |
| Ni 79 0.036991 0.032195 0.028147 0.056543 |
| Fe 80 0.329489 -0.008460 0.137204 0.357014 |
| Fe 81 0.286624 -0.081569 0.165841 0.341043 |
| Ni 82 0.041544 0.089742 0.129682 0.163085 |
| Fe 83 0.177051 -0.030771 0.151213 0.234860 |
| Cr 84 0.021384 0.149393 -0.086360 0.173878 |
| Ni 85 -0.022890 0.283597 0.155947 0.324454 |
| Ni 86 -0.070133 -0.004070 -0.031167 0.076855 |
| Cr 87 -0.315578 -0.081691 -0.048770 0.329608 |
| Fe 88 -0.088268 -0.113508 -0.189088 0.237549 |
| Ni 89 -0.078101 0.007291 0.142135 0.162344 |
| Ni 90 0.062290 0.143816 0.049913 0.164483 |
| Cr 91 0.006258 0.086223 -0.196985 0.215120 |
| Cr 92 -0.028071 0.136434 -0.131596 0.191624 |
| Cr 93 0.000454 0.074468 -0.068686 0.101309 |
| Ni 94 -0.174902 -0.057467 -0.032187 0.186893 |
| Co 95 -0.035986 -0.054159 -0.075127 0.099359 |
| Co 96 -0.103608 0.002062 0.022240 0.105988 |
| Fe 97 -0.225089 0.128348 -0.197753 0.325952 |
| Fe 98 -0.202216 0.036470 -0.104465 0.230509 |
| Ni 99 -0.028204 -0.022320 -0.082727 0.090208 |
| Cr 100 0.040356 0.069148 0.081230 0.114054 |
| Fe 101 -0.039237 -0.073026 0.086550 0.119847 |
| Ni 102 -0.044308 0.098762 -0.008319 0.108565 |
| Fe 103 -0.057027 0.016591 0.094135 0.111305 |
| Co 104 -0.134031 -0.116739 -0.122060 0.215618 |
| Ni 105 -0.087871 -0.106443 -0.113926 0.178971 |
| Ni 106 -0.226898 0.106863 -0.136262 0.285429 |
| Cr 107 -0.027867 -0.021426 0.099601 0.105622 |
| Fe 108 -0.104369 -0.111141 0.174861 0.231995 |
| Cr 109 -0.008708 -0.145841 0.016995 0.147086 |
| Fe 110 0.013476 -0.151548 0.083193 0.173406 |
| Fe 111 -0.155927 -0.039410 0.110967 0.195397 |
| Fe 112 -0.009493 0.086393 0.132826 0.158735 |
| Cr 113 -0.060357 0.082786 0.116946 0.155476 |
| Cr 114 -0.067619 -0.036810 0.121360 0.143721 |
| Cr 115 -0.125959 0.046462 0.034153 0.138531 |
| Cr 116 -0.411845 -0.299741 0.170798 0.537245 |
| Ni 117 -0.123745 -0.066024 0.089589 0.166427 |
| Fe 118 0.006423 0.116614 0.125790 0.171648 |
| Cr 119 0.103865 0.235315 0.032635 0.259280 |
| Fe 120 -0.293545 0.126415 0.012535 0.319854 |
| Cr 121 -0.021243 -0.064893 -0.147565 0.162597 |
| Cr 122 -0.099161 -0.024050 -0.017398 0.103508 |
| Fe 123 -0.227421 -0.234092 0.003844 0.326396 |
| Ni 124 -0.148172 -0.200422 -0.152033 0.291956 |
| Fe 125 -0.165067 0.101538 0.104086 0.219980 |
| Fe 126 -0.238232 0.132447 -0.000180 0.272574 |
| Ni 127 -0.107366 0.084835 -0.038530 0.142158 |
| Fe 128 -0.194238 0.176842 0.089057 0.277368 |
| Cr 129 -0.622798 0.128490 0.121892 0.647491 |
| Co 130 -0.139494 0.101072 -0.150941 0.229035 |
| Co 131 -0.063021 0.016847 -0.025136 0.069909 |
| Ni 132 -0.220973 0.043483 -0.024277 0.226515 |
| Fe 133 -0.322901 -0.040434 0.019597 0.326012 |
| Ni 134 -0.130474 0.084510 0.095725 0.182562 |
| Co 135 -0.221798 -0.034471 -0.064529 0.233552 |
| Fe 136 -0.164469 0.102996 0.027980 0.196065 |
| Ni 137 -0.295336 -0.054029 0.084577 0.311923 |
| Fe 138 -0.401286 -0.019774 0.226866 0.461400 |
| Co 139 -0.164411 0.001005 0.127628 0.208137 |
| Co 140 0.014237 0.002956 0.013895 0.020112 |
| Co 141 -0.058803 -0.054446 0.003789 0.080228 |
| Ni 142 0.010724 -0.051990 0.018511 0.056219 |
| Cr 143 -0.532003 0.005126 0.034534 0.533147 |
| Co 144 -0.046910 -0.176978 0.225732 0.290649 |
| Fe 145 0.120679 -0.064263 0.270142 0.302770 |
| Cr 146 -0.533799 0.001084 -0.056747 0.536808 |
| Cr 147 -0.453106 -0.018960 0.080052 0.460514 |
| Co 148 -0.212038 -0.048207 0.121520 0.249101 |
| Fe 149 -0.216907 0.022148 0.142130 0.260270 |
| Ni 150 -0.196325 0.016722 -0.031955 0.199610 |
| Cr 151 -0.677226 0.096542 0.165665 0.703847 |
| Ni 152 -0.084380 0.022366 0.134335 0.160207 |
| Ni 153 0.082136 -0.068233 0.104318 0.149279 |
| Co 154 -0.109707 -0.106646 -0.070158 0.168318 |
| Ni 155 0.075512 0.044038 0.048732 0.100081 |
| Fe 156 -0.353598 0.213120 0.030663 0.413995 |
| Fe 157 -0.431763 0.212867 0.041277 0.483152 |
| Cr 158 -0.692091 0.016346 0.049512 0.694052 |
| Cr 159 -0.226594 -0.175710 0.072014 0.295643 |
| Co 160 0.199219 -0.157293 -0.144879 0.292266 |
| Fe 161 -0.177981 0.005563 0.007388 0.178221 |
| Co 162 -0.175181 0.151680 -0.023089 0.232870 |
| Ni 163 -0.224038 0.050457 -0.033418 0.232069 |
| Ni 164 -0.195152 0.019293 0.116724 0.228212 |
| Ni 165 -0.025764 0.010258 -0.141264 0.143960 |
| Cr 166 -0.394640 -0.010173 -0.061215 0.399489 |
| Fe 167 -0.250630 -0.034855 -0.184579 0.313208 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| OPT 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -328.292 dE = 3.481484e+01 dH = 1.359980e+00 |
| 1 E = -336.908 dE = 8.615860e+00 dH = 4.877716e+00 |
| 2 E = -341.8 dE = 4.892000e+00 dH = 2.063310e+00 |
| 3 E = -341.155 dE = 6.441068e-01 dH = 1.145289e+00 |
| 4 E = -338.988 dE = 2.167745e+00 dH = 7.627818e-01 |
| 5 E = -337.269 dE = 1.719046e+00 dH = 4.651514e-01 |
| 6 E = -334.211 dE = 3.057522e+00 dH = 2.803058e-01 |
| 7 E = -328.235 dE = 5.975957e+00 dH = 2.746887e-01 |
| 8 E = -322.444 dE = 5.790975e+00 dH = 3.507750e-01 |
| 9 E = -318.238 dE = 4.206406e+00 dH = 2.343605e-01 |
| 10 E = -315.503 dE = 2.734331e+00 dH = 2.010409e-01 |
| 11 E = -313.512 dE = 1.991395e+00 dH = 1.807761e-01 |
| 12 E = -311.726 dE = 1.786156e+00 dH = 1.014471e-01 |
| 13 E = -309.22 dE = 2.506099e+00 dH = 5.331850e-02 |
| 14 E = -308.399 dE = 8.210215e-01 dH = 4.135948e-02 |
| 15 E = -306.934 dE = 1.465071e+00 dH = 4.686891e-02 |
| 16 E = -302.542 dE = 4.391929e+00 dH = 4.220477e-02 |
| 17 E = -298.966 dE = 3.575711e+00 dH = 3.182370e-02 |
| 18 E = -297.977 dE = 9.887868e-01 dH = 2.459582e-02 |
| 19 E = -296.907 dE = 1.070272e+00 dH = 2.046065e-02 |
| 20 E = -295.983 dE = 9.239070e-01 dH = 1.947049e-02 |
| 21 E = -295.852 dE = 1.306373e-01 dH = 1.276728e-02 |
| 22 E = -295.84 dE = 1.224632e-02 dH = 1.092426e-02 |
| 23 E = -295.981 dE = 1.405144e-01 dH = 9.409558e-03 |
| 24 E = -296.042 dE = 6.167200e-02 dH = 7.898185e-03 |
| 25 E = -296.197 dE = 1.542245e-01 dH = 7.055109e-03 |
| 26 E = -296.297 dE = 1.003575e-01 dH = 7.232916e-03 |
| 27 E = -296.467 dE = 1.699777e-01 dH = 7.533630e-03 |
| 28 E = -296.325 dE = 1.420128e-01 dH = 6.282228e-03 |
| 29 E = -296.55 dE = 2.250461e-01 dH = 5.525899e-03 |
| 30 E = -296.37 dE = 1.795362e-01 dH = 5.457969e-03 |
| 31 E = -296.533 dE = 1.626749e-01 dH = 7.027402e-03 |
| 32 E = -296.443 dE = 9.050400e-02 dH = 3.204275e-03 |
| 33 E = -296.454 dE = 1.130638e-02 dH = 3.145013e-03 |
| 34 E = -296.389 dE = 6.450232e-02 dH = 3.018130e-03 |
| 35 E = -296.362 dE = 2.711980e-02 dH = 2.274265e-03 |
| 36 E = -296.322 dE = 4.075513e-02 dH = 3.256947e-03 |
| 37 E = -296.226 dE = 9.507526e-02 dH = 2.610556e-03 |
| 38 E = -296.211 dE = 1.561597e-02 dH = 2.487882e-03 |
| 39 E = -296.134 dE = 7.733607e-02 dH = 2.097153e-03 |
| 40 E = -296.174 dE = 4.022718e-02 dH = 1.500117e-03 |
| 41 E = -296.153 dE = 2.126063e-02 dH = 1.797519e-03 |
| 42 E = -296.174 dE = 2.187034e-02 dH = 1.229031e-03 |
| 43 E = -296.153 dE = 2.118748e-02 dH = 1.351198e-03 |
| 44 E = -296.168 dE = 1.493103e-02 dH = 1.325822e-03 |
| 45 E = -296.176 dE = 8.297921e-03 dH = 1.284431e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.027856 -0.030526 0.011797 0.042977 |
| Fe 1 0.022405 -0.119061 -0.076830 0.143459 |
| Co 2 -0.025931 -0.022590 -0.035477 0.049410 |
| Co 3 0.075307 0.039992 0.058002 0.103125 |
| Ni 4 -0.092909 0.039797 -0.021080 0.103249 |
| Fe 5 -0.042050 -0.145576 0.103962 0.183762 |
| Ni 6 -0.005685 -0.099760 -0.055181 0.114146 |
| Cr 7 0.369753 -0.084256 -0.171351 0.416146 |
| Cr 8 0.396590 -0.129830 -0.047709 0.420019 |
| Ni 9 0.025570 -0.110786 -0.041615 0.121075 |
| Fe 10 -0.027651 -0.057782 0.104902 0.122914 |
| Cr 11 0.442640 0.067853 0.086463 0.456082 |
| Cr 12 0.249367 -0.050213 0.040701 0.257607 |
| Fe 13 -0.042551 0.011817 0.053827 0.069624 |
| Co 14 -0.123596 -0.024281 -0.068095 0.143187 |
| Cr 15 0.474910 0.018886 -0.064454 0.479636 |
| Cr 16 0.264919 -0.030095 0.032210 0.268562 |
| Co 17 0.032868 -0.089328 -0.125146 0.157230 |
| Cr 18 0.408167 0.061252 -0.026314 0.413575 |
| Co 19 -0.003808 0.010192 -0.089199 0.089860 |
| Ni 20 -0.037388 0.047799 -0.084186 0.103778 |
| Fe 21 -0.012303 0.023486 -0.127766 0.130488 |
| Co 22 -0.056206 -0.030879 -0.041597 0.076440 |
| Fe 23 0.002404 0.024953 0.003378 0.025296 |
| Fe 24 0.029490 -0.000335 -0.070547 0.076463 |
| Cr 25 0.451587 -0.064725 -0.154868 0.481772 |
| Fe 26 -0.074487 0.017862 -0.067111 0.101839 |
| Cr 27 0.360251 -0.002142 0.072127 0.367406 |
| Co 28 -0.077939 -0.073584 -0.046482 0.116832 |
| Cr 29 0.220537 -0.039355 -0.034819 0.226710 |
| Ni 30 0.222084 0.137425 0.086006 0.274962 |
| Co 31 0.116031 -0.049970 -0.056870 0.138544 |
| Co 32 -0.032492 0.017576 -0.074774 0.083401 |
| Ni 33 0.098884 -0.120547 -0.025612 0.158005 |
| Co 34 -0.047047 0.018097 0.025659 0.056562 |
| Cr 35 0.408506 0.006323 0.048852 0.411465 |
| Cr 36 0.238261 -0.040650 0.003102 0.241724 |
| Ni 37 0.113248 -0.019422 -0.008668 0.115228 |
| Co 38 0.076789 -0.001859 0.087896 0.116729 |
| Cr 39 0.470750 0.060980 0.147172 0.496974 |
| Cr 40 0.330690 -0.123793 0.024791 0.353971 |
| Co 41 -0.076210 -0.027076 0.135528 0.157826 |
| Ni 42 0.211251 0.021706 -0.030716 0.214573 |
| Fe 43 0.066890 -0.051480 -0.096437 0.128158 |
| Co 44 0.093731 0.033634 -0.129573 0.163419 |
| Ni 45 0.003769 -0.042548 0.052165 0.067422 |
| Cr 46 0.049637 0.089599 0.016677 0.103778 |
| Ni 47 0.024453 0.006960 0.065251 0.070029 |
| Fe 48 -0.071138 -0.045666 0.007941 0.084906 |
| Co 49 0.199295 -0.062470 -0.005435 0.208927 |
| Cr 50 0.162608 0.123329 0.023012 0.205380 |
| Co 51 0.094494 0.059515 0.000516 0.111676 |
| Co 52 0.105211 0.050526 -0.010442 0.117181 |
| Cr 53 0.201739 0.057784 -0.110143 0.237000 |
| Cr 54 0.028172 -0.042253 -0.056549 0.076005 |
| Cr 55 -0.008424 -0.086532 -0.063891 0.107892 |
| Co 56 0.025371 -0.090319 -0.103690 0.139831 |
| Ni 57 0.125882 0.086213 -0.038481 0.157352 |
| Ni 58 0.120610 0.111618 -0.018063 0.165323 |
| Co 59 0.064301 0.036819 -0.103226 0.127067 |
| Fe 60 0.227880 0.031821 -0.141532 0.270135 |
| Ni 61 -0.102264 -0.096817 -0.088695 0.166428 |
| Co 62 -0.027114 -0.006167 -0.193783 0.195768 |
| Ni 63 -0.135132 -0.026751 -0.076546 0.157593 |
| Co 64 -0.037474 0.026559 -0.077222 0.089849 |
| Co 65 0.005514 0.106486 -0.020143 0.108514 |
| Fe 66 0.097138 -0.060102 -0.058286 0.128239 |
| Fe 67 0.079464 0.005201 -0.063728 0.101995 |
| Co 68 0.103868 -0.141031 -0.045488 0.180963 |
| Co 69 0.062883 -0.029858 0.014276 0.071061 |
| Ni 70 0.177045 -0.014534 -0.024738 0.179354 |
| Ni 71 0.126769 0.048745 -0.045348 0.143188 |
| Fe 72 0.062086 0.053663 0.005667 0.082259 |
| Co 73 -0.008343 0.035952 0.099693 0.106306 |
| Co 74 -0.016674 -0.008824 -0.047905 0.051486 |
| Co 75 0.050800 -0.041061 -0.007813 0.065785 |
| Co 76 -0.091234 -0.020436 0.082333 0.124580 |
| Co 77 0.243195 0.015454 0.048115 0.248391 |
| Ni 78 0.037683 0.169447 0.041219 0.178414 |
| Ni 79 -0.009687 -0.103630 0.019110 0.105822 |
| Fe 80 0.202009 -0.013035 0.120357 0.235506 |
| Fe 81 0.110752 -0.059741 0.094928 0.157627 |
| Ni 82 0.090307 0.165550 0.119539 0.223274 |
| Fe 83 0.104286 -0.059062 0.099216 0.155588 |
| Cr 84 0.010835 0.146563 -0.102750 0.179320 |
| Ni 85 0.012410 -0.204538 -0.058616 0.213133 |
| Ni 86 -0.024704 0.231529 -0.079809 0.246141 |
| Cr 87 -0.077578 -0.063464 -0.031453 0.105050 |
| Fe 88 0.036132 0.075605 -0.141762 0.164676 |
| Ni 89 -0.180533 0.154367 -0.047477 0.242230 |
| Ni 90 0.016028 0.131805 0.004463 0.132851 |
| Cr 91 0.033264 0.024764 0.014962 0.044086 |
| Cr 92 0.079264 0.100418 0.060462 0.141500 |
| Cr 93 -0.167202 -0.003419 0.178900 0.244895 |
| Ni 94 -0.034881 -0.012343 0.005450 0.037399 |
| Co 95 -0.060781 -0.038908 -0.060995 0.094491 |
| Co 96 -0.079296 0.068733 0.005166 0.105065 |
| Fe 97 -0.174041 0.049031 -0.104228 0.208705 |
| Fe 98 -0.156069 -0.015775 -0.136006 0.207615 |
| Ni 99 -0.017634 0.029189 -0.167096 0.170540 |
| Cr 100 0.024879 -0.112160 -0.085924 0.143464 |
| Fe 101 -0.001248 -0.016482 0.079572 0.081270 |
| Ni 102 -0.140563 0.008366 0.020466 0.142292 |
| Fe 103 -0.065430 0.063862 0.064908 0.112127 |
| Co 104 -0.082053 -0.102015 -0.083902 0.155497 |
| Ni 105 -0.004055 -0.013369 -0.059521 0.061139 |
| Ni 106 -0.156119 -0.046733 -0.015858 0.163734 |
| Cr 107 0.023252 -0.149084 0.039826 0.156054 |
| Fe 108 -0.151976 -0.098815 0.090282 0.202515 |
| Cr 109 -0.236089 -0.007378 0.064646 0.244891 |
| Fe 110 -0.013017 -0.124340 0.102352 0.161573 |
| Fe 111 -0.138811 -0.044077 0.091759 0.172137 |
| Fe 112 0.016578 0.024012 0.028336 0.040673 |
| Cr 113 0.029555 0.100719 -0.000904 0.104970 |
| Cr 114 -0.065858 -0.019955 0.106122 0.126480 |
| Cr 115 -0.049530 -0.189044 -0.014258 0.195945 |
| Cr 116 -0.172842 0.000976 -0.104484 0.201971 |
| Ni 117 -0.097159 -0.057215 0.018679 0.114291 |
| Fe 118 0.045914 0.056042 0.068374 0.099618 |
| Cr 119 0.008739 0.161998 0.038099 0.166647 |
| Fe 120 -0.161865 0.031097 0.120928 0.204428 |
| Cr 121 -0.128714 0.166568 0.032442 0.212990 |
| Cr 122 -0.026667 -0.232742 0.077710 0.246817 |
| Fe 123 -0.092557 -0.149604 0.033883 0.179155 |
| Ni 124 -0.225331 -0.085922 -0.001648 0.241163 |
| Fe 125 -0.064402 0.024810 0.087612 0.111530 |
| Fe 126 -0.074659 0.103594 -0.011944 0.128251 |
| Ni 127 0.098235 0.229077 0.115296 0.274627 |
| Fe 128 -0.102029 0.102462 0.049514 0.152840 |
| Cr 129 -0.494253 0.086633 -0.021804 0.502262 |
| Co 130 -0.043717 0.060490 -0.048531 0.089025 |
| Co 131 -0.014038 0.037333 0.068858 0.079575 |
| Ni 132 -0.156458 -0.049367 0.001764 0.164071 |
| Fe 133 -0.185427 0.021429 0.014087 0.187192 |
| Ni 134 -0.184161 -0.093823 -0.099789 0.229512 |
| Co 135 -0.087120 0.032811 -0.015942 0.094449 |
| Fe 136 -0.128265 0.033833 0.057260 0.144483 |
| Ni 137 -0.098756 0.059692 0.001313 0.115402 |
| Fe 138 -0.277962 -0.021763 0.129871 0.307576 |
| Co 139 -0.140561 -0.023833 0.087540 0.167298 |
| Co 140 0.005630 -0.028611 0.048257 0.056383 |
| Co 141 -0.029747 -0.013971 0.046850 0.057228 |
| Ni 142 -0.124795 -0.156119 -0.020189 0.200884 |
| Cr 143 -0.325152 -0.064848 0.049073 0.335168 |
| Co 144 0.036507 -0.050568 0.187168 0.197286 |
| Fe 145 0.113503 -0.040977 0.138132 0.183419 |
| Cr 146 -0.414563 0.084000 0.011281 0.423138 |
| Cr 147 -0.265202 0.047878 -0.027019 0.270841 |
| Co 148 -0.127423 -0.057685 0.048875 0.148165 |
| Fe 149 -0.112869 0.012529 0.078625 0.138124 |
| Ni 150 -0.105667 0.269865 0.096410 0.305430 |
| Cr 151 -0.484236 -0.064645 0.253749 0.550502 |
| Ni 152 -0.007668 -0.128316 0.045839 0.136473 |
| Ni 153 0.022388 -0.016104 0.027873 0.039210 |
| Co 154 -0.043733 -0.056435 -0.022645 0.074901 |
| Ni 155 0.054987 0.042036 0.076815 0.103398 |
| Fe 156 -0.241789 0.173800 -0.009900 0.297937 |
| Fe 157 -0.265258 0.134049 0.011839 0.297441 |
| Cr 158 -0.405096 -0.085098 -0.011978 0.414111 |
| Cr 159 -0.148027 -0.029666 0.069133 0.166047 |
| Co 160 0.101201 -0.132372 -0.064041 0.178508 |
| Fe 161 -0.054713 0.092648 -0.018735 0.109216 |
| Co 162 -0.051786 0.033568 -0.074547 0.096777 |
| Ni 163 -0.220218 0.080862 -0.055003 0.240956 |
| Ni 164 -0.250014 -0.097858 0.058705 0.274826 |
| Ni 165 -0.132131 -0.060979 -0.070007 0.161487 |
| Cr 166 -0.256763 0.019806 -0.032312 0.259545 |
| Fe 167 -0.107218 -0.037774 -0.135899 0.177176 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| OPT 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -325.028 dE = 3.585860e+01 dH = 1.366768e+00 |
| 1 E = -334.028 dE = 8.999962e+00 dH = 4.881577e+00 |
| 2 E = -339.078 dE = 5.049848e+00 dH = 2.050333e+00 |
| 3 E = -338.616 dE = 4.623855e-01 dH = 1.254734e+00 |
| 4 E = -336.633 dE = 1.982958e+00 dH = 8.171893e-01 |
| 5 E = -334.9 dE = 1.732976e+00 dH = 4.544107e-01 |
| 6 E = -331.896 dE = 3.003295e+00 dH = 2.601647e-01 |
| 7 E = -326.031 dE = 5.864979e+00 dH = 2.656031e-01 |
| 8 E = -319.959 dE = 6.071942e+00 dH = 3.581622e-01 |
| 9 E = -315.666 dE = 4.293892e+00 dH = 2.399114e-01 |
| 10 E = -312.841 dE = 2.824124e+00 dH = 2.134660e-01 |
| 11 E = -310.786 dE = 2.055975e+00 dH = 1.838049e-01 |
| 12 E = -308.949 dE = 1.836186e+00 dH = 1.077099e-01 |
| 13 E = -306.452 dE = 2.496850e+00 dH = 5.514152e-02 |
| 14 E = -305.634 dE = 8.183321e-01 dH = 5.125163e-02 |
| 15 E = -304.047 dE = 1.586891e+00 dH = 4.100149e-02 |
| 16 E = -299.853 dE = 4.194011e+00 dH = 4.270828e-02 |
| 17 E = -296.383 dE = 3.470382e+00 dH = 3.165167e-02 |
| 18 E = -294.86 dE = 1.522869e+00 dH = 3.189998e-02 |
| 19 E = -294.221 dE = 6.390041e-01 dH = 2.199378e-02 |
| 20 E = -293.36 dE = 8.606863e-01 dH = 1.816180e-02 |
| 21 E = -293.136 dE = 2.240187e-01 dH = 1.435505e-02 |
| 22 E = -293.071 dE = 6.538235e-02 dH = 1.269307e-02 |
| 23 E = -293.187 dE = 1.164922e-01 dH = 9.085264e-03 |
| 24 E = -293.313 dE = 1.260872e-01 dH = 9.122058e-03 |
| 25 E = -293.448 dE = 1.344768e-01 dH = 6.524003e-03 |
| 26 E = -293.539 dE = 9.141095e-02 dH = 6.848299e-03 |
| 27 E = -293.705 dE = 1.653974e-01 dH = 7.839989e-03 |
| 28 E = -293.573 dE = 1.316924e-01 dH = 7.837145e-03 |
| 29 E = -293.795 dE = 2.220639e-01 dH = 6.383424e-03 |
| 30 E = -293.589 dE = 2.059932e-01 dH = 5.612888e-03 |
| 31 E = -293.678 dE = 8.902672e-02 dH = 6.231754e-03 |
| 32 E = -293.644 dE = 3.401370e-02 dH = 3.297007e-03 |
| 33 E = -293.624 dE = 2.029394e-02 dH = 2.801883e-03 |
| 34 E = -293.598 dE = 2.575655e-02 dH = 2.904383e-03 |
| 35 E = -293.642 dE = 4.359919e-02 dH = 2.825450e-03 |
| 36 E = -293.685 dE = 4.374938e-02 dH = 3.159487e-03 |
| 37 E = -293.684 dE = 1.611158e-03 dH = 2.785826e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.073288 -0.029881 -0.058793 0.098594 |
| Fe 1 0.004591 -0.092199 -0.014942 0.093514 |
| Co 2 -0.029226 -0.050622 0.023389 0.062959 |
| Co 3 0.050869 0.013651 0.108528 0.120633 |
| Ni 4 0.092066 -0.013645 0.219347 0.238276 |
| Fe 5 -0.070157 -0.085147 -0.033863 0.115407 |
| Ni 6 -0.004723 -0.059230 0.060855 0.085052 |
| Cr 7 0.128347 0.162721 0.119642 0.239301 |
| Cr 8 0.276074 -0.072996 -0.011457 0.285791 |
| Ni 9 0.091489 -0.063216 -0.067886 0.130288 |
| Fe 10 -0.023619 -0.006790 0.011704 0.027220 |
| Cr 11 0.197095 -0.051380 -0.007627 0.203825 |
| Cr 12 0.091234 0.099199 -0.075496 0.154479 |
| Fe 13 -0.049907 -0.189410 -0.025891 0.197579 |
| Co 14 -0.026134 -0.034554 -0.092994 0.102590 |
| Cr 15 0.198522 0.003873 -0.098856 0.221807 |
| Cr 16 0.107554 -0.110866 -0.066252 0.168072 |
| Co 17 -0.019530 -0.007917 -0.051957 0.056068 |
| Cr 18 0.220582 -0.060877 -0.102476 0.250726 |
| Co 19 0.049038 -0.001325 -0.047028 0.067956 |
| Ni 20 -0.241833 -0.056055 -0.025752 0.249577 |
| Fe 21 -0.017782 -0.049196 -0.035274 0.063093 |
| Co 22 -0.039642 0.023851 -0.022025 0.051240 |
| Fe 23 0.011870 0.054237 0.002809 0.055591 |
| Fe 24 -0.003124 0.001342 -0.108597 0.108650 |
| Cr 25 0.208944 0.010541 0.014149 0.209688 |
| Fe 26 -0.015358 -0.019782 -0.070984 0.075272 |
| Cr 27 0.207425 -0.017993 -0.049057 0.213905 |
| Co 28 -0.094398 -0.065370 -0.031470 0.119057 |
| Cr 29 0.120989 0.007170 -0.017214 0.122417 |
| Ni 30 0.002732 -0.133937 0.006525 0.134124 |
| Co 31 0.029856 0.107683 0.008893 0.112099 |
| Co 32 -0.046086 -0.042023 -0.056286 0.084012 |
| Ni 33 -0.129661 -0.032123 -0.103380 0.168912 |
| Co 34 -0.034053 -0.028957 0.053268 0.069538 |
| Cr 35 0.242736 0.007196 -0.162988 0.292468 |
| Cr 36 0.146267 -0.126289 -0.127739 0.231646 |
| Ni 37 -0.164239 -0.010555 0.000994 0.164581 |
| Co 38 0.038198 0.041554 -0.003801 0.056571 |
| Cr 39 0.213155 -0.124344 -0.086174 0.261386 |
| Cr 40 0.205916 0.153304 -0.009607 0.256897 |
| Co 41 -0.080953 -0.158513 0.049079 0.184631 |
| Ni 42 0.083470 -0.035352 -0.078257 0.119755 |
| Fe 43 -0.081222 -0.031969 0.087245 0.123413 |
| Co 44 -0.110324 -0.096219 0.042922 0.152551 |
| Ni 45 -0.155633 0.160405 0.062041 0.231950 |
| Cr 46 0.040374 0.009071 -0.153765 0.159236 |
| Ni 47 -0.154610 -0.112785 -0.039967 0.195505 |
| Fe 48 -0.096433 0.017783 -0.047068 0.108770 |
| Co 49 0.109747 0.039249 0.078984 0.140796 |
| Cr 50 0.284363 -0.060845 -0.172319 0.338021 |
| Co 51 0.054920 0.058917 -0.062680 0.102060 |
| Co 52 0.050699 0.110700 -0.054980 0.133595 |
| Cr 53 0.219506 -0.091798 -0.104723 0.259955 |
| Cr 54 -0.050388 0.149230 0.027048 0.159813 |
| Cr 55 -0.031778 -0.075166 -0.106268 0.133988 |
| Co 56 0.060930 -0.098148 -0.041484 0.122745 |
| Ni 57 0.174211 0.068777 0.120949 0.222954 |
| Ni 58 0.025469 0.068112 0.157540 0.173513 |
| Co 59 0.131019 -0.013754 -0.062136 0.145657 |
| Fe 60 0.127829 0.015227 -0.085834 0.154724 |
| Ni 61 -0.011116 0.104127 0.082296 0.133187 |
| Co 62 -0.026738 -0.017767 -0.032427 0.045629 |
| Ni 63 -0.030621 0.024278 0.009600 0.040239 |
| Co 64 0.018761 0.002059 -0.131434 0.132783 |
| Co 65 0.070993 0.006885 -0.104333 0.126383 |
| Fe 66 0.072820 -0.031738 -0.050532 0.094147 |
| Fe 67 -0.126411 -0.080468 -0.035837 0.154075 |
| Co 68 -0.025058 0.017531 -0.059665 0.067046 |
| Co 69 0.011772 -0.037705 -0.035588 0.053167 |
| Ni 70 0.103630 -0.010558 -0.028129 0.107897 |
| Ni 71 0.060061 0.019370 0.050153 0.080609 |
| Fe 72 0.315304 0.112039 0.043158 0.337390 |
| Co 73 -0.075585 0.061777 0.063393 0.116397 |
| Co 74 0.095509 -0.128687 0.073663 0.176377 |
| Co 75 -0.038043 0.022119 -0.024712 0.050470 |
| Co 76 -0.081474 0.037549 0.053903 0.104658 |
| Co 77 0.124725 0.051960 0.017951 0.136303 |
| Ni 78 0.064472 -0.045728 -0.183766 0.200044 |
| Ni 79 0.105194 0.109352 0.065799 0.165387 |
| Fe 80 0.073207 -0.019805 -0.021558 0.078844 |
| Fe 81 0.194206 -0.018907 0.089998 0.214879 |
| Ni 82 0.132529 0.037876 0.069379 0.154311 |
| Fe 83 0.015791 0.028742 0.015971 0.036477 |
| Cr 84 0.036218 0.082893 0.163243 0.186631 |
| Ni 85 0.110327 0.239658 0.170834 0.314313 |
| Ni 86 -0.053532 -0.340834 0.261870 0.433139 |
| Cr 87 -0.308537 -0.046299 0.157021 0.349276 |
| Fe 88 -0.053730 0.047347 0.009057 0.072184 |
| Ni 89 0.076308 0.042685 0.084886 0.121863 |
| Ni 90 -0.131659 0.120036 -0.007517 0.178324 |
| Cr 91 -0.031577 -0.004105 -0.067604 0.074728 |
| Cr 92 -0.093155 0.063326 -0.350706 0.368351 |
| Cr 93 0.113650 0.091681 -0.312375 0.344819 |
| Ni 94 -0.056703 -0.021323 -0.064219 0.088283 |
| Co 95 0.046883 0.059686 -0.031211 0.082064 |
| Co 96 -0.079632 -0.000368 0.025144 0.083508 |
| Fe 97 -0.156357 0.083297 -0.095308 0.201171 |
| Fe 98 -0.143821 -0.032727 0.064599 0.161023 |
| Ni 99 -0.144501 -0.226455 -0.089309 0.283087 |
| Cr 100 0.062277 0.158958 0.256795 0.308366 |
| Fe 101 -0.011470 -0.139550 0.057303 0.151293 |
| Ni 102 -0.008025 0.099919 0.005774 0.100407 |
| Fe 103 -0.049903 -0.029011 0.012939 0.059156 |
| Co 104 -0.055410 -0.103060 0.049233 0.126947 |
| Ni 105 0.020871 -0.048978 -0.144769 0.154248 |
| Ni 106 -0.088118 0.010229 -0.057231 0.105569 |
| Cr 107 -0.097945 0.128125 0.019997 0.162508 |
| Fe 108 -0.097129 -0.077116 0.041804 0.130876 |
| Cr 109 0.078832 -0.212557 -0.124141 0.258468 |
| Fe 110 0.010082 0.088051 -0.034718 0.095184 |
| Fe 111 -0.092291 -0.034180 0.010408 0.098966 |
| Fe 112 0.070047 0.039087 0.085361 0.117136 |
| Cr 113 0.029189 -0.063084 0.166987 0.180877 |
| Cr 114 0.071980 -0.128710 -0.018660 0.148645 |
| Cr 115 -0.055201 0.196036 0.032193 0.206188 |
| Cr 116 -0.296592 -0.363445 0.212869 0.515143 |
| Ni 117 0.023149 0.020765 0.078204 0.084160 |
| Fe 118 -0.015341 -0.005241 0.018203 0.024375 |
| Cr 119 0.070831 0.073282 -0.089122 0.135388 |
| Fe 120 -0.027253 0.221817 -0.047298 0.228436 |
| Cr 121 0.113729 -0.506036 0.012436 0.518807 |
| Cr 122 -0.148911 0.340264 -0.252557 0.449154 |
| Fe 123 -0.143637 -0.155378 -0.121953 0.244226 |
| Ni 124 -0.245954 -0.135174 -0.164998 0.325561 |
| Fe 125 0.004554 0.157891 -0.034481 0.161677 |
| Fe 126 0.016780 0.080939 0.051068 0.097163 |
| Ni 127 -0.010195 0.039310 -0.123694 0.130190 |
| Fe 128 -0.087166 0.072172 0.121940 0.166361 |
| Cr 129 -0.161992 -0.008124 0.090146 0.185563 |
| Co 130 -0.059704 0.064290 -0.001513 0.087750 |
| Co 131 -0.032452 0.007591 -0.065036 0.073079 |
| Ni 132 -0.069360 0.067539 -0.045739 0.107072 |
| Fe 133 -0.020814 -0.032428 -0.003489 0.038691 |
| Ni 134 0.020279 0.110111 0.154822 0.191065 |
| Co 135 -0.031491 -0.023263 -0.048862 0.062613 |
| Fe 136 -0.045340 0.036552 -0.015803 0.060345 |
| Ni 137 0.076813 0.072618 0.142582 0.177492 |
| Fe 138 -0.138910 -0.003317 0.095034 0.168340 |
| Co 139 -0.089299 -0.062216 0.020113 0.110678 |
| Co 140 -0.064190 0.024680 -0.002655 0.068822 |
| Co 141 0.018808 -0.029274 -0.039665 0.052764 |
| Ni 142 -0.050486 -0.058171 0.012256 0.077994 |
| Cr 143 -0.159518 -0.011039 0.104127 0.190814 |
| Co 144 -0.076312 -0.019381 0.236362 0.249131 |
| Fe 145 0.082849 -0.044820 0.119760 0.152365 |
| Cr 146 -0.210610 -0.099606 0.097998 0.252748 |
| Cr 147 -0.121061 -0.061452 -0.025428 0.138125 |
| Co 148 0.050120 -0.011321 0.075821 0.091592 |
| Fe 149 -0.095973 0.026375 0.084451 0.130531 |
| Ni 150 0.071101 0.178308 -0.067881 0.203610 |
| Cr 151 -0.181401 0.037405 0.063481 0.195794 |
| Ni 152 -0.100621 0.127081 0.057764 0.172078 |
| Ni 153 0.013760 -0.072518 0.083079 0.111132 |
| Co 154 -0.057171 -0.044491 -0.040744 0.083115 |
| Ni 155 -0.045154 -0.000225 -0.094353 0.104602 |
| Fe 156 -0.226093 0.085768 0.018957 0.242556 |
| Fe 157 -0.138551 0.063046 -0.000537 0.152222 |
| Cr 158 -0.230633 0.056547 0.178330 0.296970 |
| Cr 159 -0.096107 -0.116251 -0.068777 0.165775 |
| Co 160 0.040499 -0.004185 -0.028973 0.049972 |
| Fe 161 0.033644 -0.009481 -0.005429 0.035374 |
| Co 162 -0.054314 0.184389 0.032995 0.195033 |
| Ni 163 -0.052535 -0.103616 -0.048534 0.125904 |
| Ni 164 0.114148 0.184710 0.243572 0.326305 |
| Ni 165 0.107826 0.095727 -0.054483 0.154138 |
| Cr 166 -0.140260 -0.086056 0.117564 0.202237 |
| Fe 167 -0.009344 0.031130 -0.062747 0.070666 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| OPT 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -331.817 dE = 2.759371e+01 dH = 1.025291e+01 |
| 1 E = -327.199 dE = 4.617795e+00 dH = 1.012530e+01 |
| 2 E = -334.544 dE = 7.344868e+00 dH = 1.051000e+01 |
| 3 E = -346.244 dE = 1.169982e+01 dH = 3.467818e+00 |
| 4 E = -344.606 dE = 1.638007e+00 dH = 3.105637e+00 |
| 5 E = -338.649 dE = 5.957239e+00 dH = 1.284898e+00 |
| 6 E = -335.805 dE = 2.843644e+00 dH = 9.567708e-01 |
| 7 E = -331.917 dE = 3.888006e+00 dH = 6.007458e-01 |
| 8 E = -329.945 dE = 1.972741e+00 dH = 4.433294e-01 |
| 9 E = -327.035 dE = 2.909335e+00 dH = 4.243000e-01 |
| 10 E = -319.41 dE = 7.625371e+00 dH = 3.971138e-01 |
| 11 E = -312.105 dE = 7.305086e+00 dH = 3.086789e-01 |
| 12 E = -306.396 dE = 5.709150e+00 dH = 2.823726e-01 |
| 13 E = -303.928 dE = 2.467191e+00 dH = 1.983710e-01 |
| 14 E = -302.961 dE = 9.673873e-01 dH = 9.460157e-02 |
| 15 E = -301.646 dE = 1.314615e+00 dH = 3.408626e-02 |
| 16 E = -300.076 dE = 1.570881e+00 dH = 1.658304e-02 |
| 17 E = -298.883 dE = 1.192164e+00 dH = 1.525821e-02 |
| 18 E = -297.465 dE = 1.418516e+00 dH = 1.530318e-02 |
| 19 E = -295.766 dE = 1.698386e+00 dH = 1.501599e-02 |
| 20 E = -293.705 dE = 2.061615e+00 dH = 2.070883e-02 |
| 21 E = -292.749 dE = 9.556763e-01 dH = 1.666095e-02 |
| 22 E = -292.332 dE = 4.170509e-01 dH = 1.552746e-02 |
| 23 E = -292.06 dE = 2.720903e-01 dH = 9.017542e-03 |
| 24 E = -292.293 dE = 2.331653e-01 dH = 1.067431e-02 |
| 25 E = -292.338 dE = 4.432312e-02 dH = 2.182832e-03 |
| 26 E = -292.174 dE = 1.630636e-01 dH = 2.153105e-03 |
| 27 E = -292.186 dE = 1.116689e-02 dH = 1.826689e-03 |
| 28 E = -292.327 dE = 1.410108e-01 dH = 2.325499e-03 |
| 29 E = -292.285 dE = 4.121263e-02 dH = 1.350999e-03 |
| 30 E = -292.284 dE = 1.121057e-03 dH = 1.180596e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.040465 -0.023049 0.010402 0.047717 |
| Fe 1 0.030173 -0.046684 -0.143970 0.154328 |
| Co 2 -0.044401 -0.035997 -0.073968 0.093480 |
| Co 3 0.013659 0.020406 0.013948 0.028240 |
| Ni 4 -0.037380 0.065009 -0.090106 0.117228 |
| Fe 5 -0.061217 -0.102689 0.034864 0.124531 |
| Ni 6 -0.065634 0.025298 -0.100021 0.122278 |
| Cr 7 0.080217 -0.164712 -0.183182 0.259077 |
| Cr 8 0.172174 0.063865 0.007250 0.183780 |
| Ni 9 0.012902 -0.063135 0.035558 0.073600 |
| Fe 10 -0.080340 -0.104940 0.088376 0.158988 |
| Cr 11 0.102294 0.071371 0.052074 0.135166 |
| Cr 12 0.037438 -0.235621 0.027101 0.240111 |
| Fe 13 -0.122671 0.160145 0.065039 0.211954 |
| Co 14 -0.040789 -0.042646 0.022230 0.063061 |
| Cr 15 0.195824 -0.051633 -0.067251 0.213391 |
| Cr 16 0.100822 0.022261 0.020183 0.105205 |
| Co 17 0.020244 -0.075454 -0.068388 0.103827 |
| Cr 18 0.178784 0.044997 -0.059217 0.193637 |
| Co 19 -0.001552 -0.051748 -0.020182 0.055566 |
| Ni 20 -0.028999 0.002761 -0.047820 0.055994 |
| Fe 21 -0.010604 0.005506 -0.060492 0.061660 |
| Co 22 -0.026757 -0.014777 -0.039491 0.049938 |
| Fe 23 -0.037390 0.005214 -0.005956 0.038219 |
| Fe 24 0.019884 -0.039235 0.011057 0.045354 |
| Cr 25 0.129308 -0.003413 -0.147767 0.196385 |
| Fe 26 -0.090380 0.021296 -0.047383 0.104246 |
| Cr 27 0.093741 0.005197 0.013920 0.094912 |
| Co 28 -0.052974 -0.038295 -0.060173 0.088845 |
| Cr 29 0.097276 -0.007083 -0.091135 0.133485 |
| Ni 30 0.213791 0.158551 0.022401 0.267109 |
| Co 31 0.065939 -0.098404 -0.007415 0.118686 |
| Co 32 -0.064865 0.035433 -0.008220 0.074368 |
| Ni 33 0.074788 -0.063243 -0.017859 0.099558 |
| Co 34 -0.044441 0.016450 -0.047031 0.066764 |
| Cr 35 0.173109 -0.072219 -0.022168 0.188875 |
| Cr 36 0.055445 -0.016176 0.044170 0.072710 |
| Ni 37 0.176199 0.036175 -0.049758 0.186630 |
| Co 38 0.039214 -0.069492 0.051031 0.094716 |
| Cr 39 0.124306 0.123044 0.097722 0.200353 |
| Cr 40 0.125731 -0.237758 -0.020919 0.269768 |
| Co 41 -0.035595 0.013280 0.090707 0.098342 |
| Ni 42 0.086708 0.071794 -0.012765 0.113294 |
| Fe 43 0.057708 -0.044393 -0.119098 0.139590 |
| Co 44 0.107692 0.077177 -0.043856 0.139561 |
| Ni 45 0.105761 -0.143106 -0.066036 0.189804 |
| Cr 46 0.007229 0.108983 0.033247 0.114170 |
| Ni 47 0.067953 0.111410 0.178558 0.221162 |
| Fe 48 -0.014190 -0.057969 -0.074424 0.095398 |
| Co 49 0.074763 -0.124143 -0.036695 0.149491 |
| Cr 50 0.036225 0.101168 0.104851 0.150136 |
| Co 51 -0.046062 0.029720 0.059166 0.080657 |
| Co 52 -0.009773 -0.037201 0.046673 0.060480 |
| Cr 53 0.050797 0.176779 -0.019254 0.184937 |
| Cr 54 0.064371 -0.181609 -0.062400 0.202532 |
| Cr 55 -0.159236 0.015121 0.026643 0.162156 |
| Co 56 0.008185 0.009249 -0.010907 0.016477 |
| Ni 57 0.025968 -0.018042 -0.157087 0.160238 |
| Ni 58 0.156293 0.136093 -0.067559 0.217975 |
| Co 59 0.038803 0.008335 -0.051726 0.065198 |
| Fe 60 0.107179 0.018787 -0.082820 0.136746 |
| Ni 61 -0.068754 0.010771 -0.069500 0.098353 |
| Co 62 -0.062475 -0.048812 -0.106673 0.132909 |
| Ni 63 -0.131801 -0.040567 0.008255 0.138150 |
| Co 64 -0.025485 -0.013701 0.031732 0.042944 |
| Co 65 -0.058223 0.001606 0.065819 0.087890 |
| Fe 66 -0.047531 -0.031455 -0.041538 0.070526 |
| Fe 67 0.001880 -0.012496 -0.016803 0.021024 |
| Co 68 0.035638 -0.093515 0.069079 0.121602 |
| Co 69 -0.039632 -0.006865 0.042035 0.058179 |
| Ni 70 0.093526 0.029746 -0.038011 0.105247 |
| Ni 71 0.116103 0.035489 -0.073931 0.142145 |
| Fe 72 -0.141639 0.032363 0.005907 0.145410 |
| Co 73 0.070258 -0.031958 0.027776 0.082031 |
| Co 74 -0.106592 0.057024 -0.034755 0.125783 |
| Co 75 0.021644 -0.023505 0.005256 0.032381 |
| Co 76 -0.043008 0.011461 0.044944 0.063254 |
| Co 77 0.104282 0.024142 -0.047094 0.116942 |
| Ni 78 -0.051617 0.078864 0.078421 0.122612 |
| Ni 79 -0.086230 -0.034120 0.002555 0.092771 |
| Fe 80 0.099003 -0.071544 0.107515 0.162725 |
| Fe 81 -0.124835 0.031679 0.020994 0.130492 |
| Ni 82 -0.147990 -0.029120 -0.144489 0.208869 |
| Fe 83 -0.012368 0.022293 0.009626 0.027251 |
| Cr 84 -0.010251 0.248476 -0.207409 0.323827 |
| Ni 85 0.040849 -0.253690 0.029550 0.258651 |
| Ni 86 -0.081013 0.311527 -0.438779 0.544187 |
| Cr 87 -0.015213 0.048571 -0.319925 0.323948 |
| Fe 88 0.067593 0.062361 -0.149006 0.175102 |
| Ni 89 -0.207057 0.049857 -0.142145 0.256053 |
| Ni 90 0.003541 0.074615 -0.032987 0.081658 |
| Cr 91 0.108149 0.012041 0.204010 0.231217 |
| Cr 92 0.126105 -0.123911 0.239035 0.297312 |
| Cr 93 -0.054550 -0.061193 0.492037 0.498819 |
| Ni 94 0.041802 -0.007062 0.087169 0.096931 |
| Co 95 0.021969 0.030500 0.053149 0.065098 |
| Co 96 0.031480 0.050737 -0.030462 0.067031 |
| Fe 97 -0.140076 -0.040856 -0.023389 0.147775 |
| Fe 98 -0.055656 0.025046 -0.188329 0.197971 |
| Ni 99 0.058389 0.099317 -0.143821 0.184276 |
| Cr 100 0.107123 -0.219045 -0.406138 0.473713 |
| Fe 101 0.043962 0.121402 0.004907 0.129210 |
| Ni 102 -0.041538 -0.031245 -0.060771 0.079967 |
| Fe 103 0.000350 0.067780 0.038836 0.078118 |
| Co 104 -0.004548 -0.014933 -0.067218 0.069007 |
| Ni 105 0.008470 -0.051819 0.057061 0.077543 |
| Ni 106 -0.003034 -0.007186 0.034097 0.034978 |
| Cr 107 0.123798 -0.158856 0.210274 0.291164 |
| Fe 108 -0.106251 -0.032953 0.033941 0.116306 |
| Cr 109 -0.188775 0.109536 0.076923 0.231411 |
| Fe 110 -0.020322 -0.226632 0.114903 0.254907 |
| Fe 111 -0.124831 -0.001332 0.081345 0.149002 |
| Fe 112 0.029220 -0.013438 -0.105208 0.110014 |
| Cr 113 0.071830 0.093647 -0.191161 0.224660 |
| Cr 114 -0.058516 0.254143 0.025503 0.262037 |
| Cr 115 0.045097 -0.371478 -0.030944 0.375482 |
| Cr 116 -0.060912 0.317844 -0.317146 0.453119 |
| Ni 117 -0.055811 -0.136515 -0.085444 0.170446 |
| Fe 118 0.001876 0.045620 0.011270 0.047029 |
| Cr 119 0.058948 0.171290 0.235748 0.297308 |
| Fe 120 -0.033313 -0.285567 0.093081 0.302196 |
| Cr 121 -0.180897 0.578232 0.048492 0.607805 |
| Cr 122 0.089988 -0.570276 0.458946 0.737526 |
| Fe 123 0.055506 -0.016069 0.165557 0.175352 |
| Ni 124 0.073047 0.141406 0.196840 0.253135 |
| Fe 125 0.006006 -0.106046 -0.004228 0.106300 |
| Fe 126 0.045276 0.039531 0.003937 0.060234 |
| Ni 127 0.129755 0.054123 0.070550 0.157298 |
| Fe 128 -0.001786 0.064933 -0.030037 0.071566 |
| Cr 129 -0.131675 0.066455 0.035457 0.151696 |
| Co 130 0.033792 0.002982 0.072420 0.079971 |
| Co 131 -0.074970 0.079565 0.073514 0.131740 |
| Ni 132 -0.008373 0.016238 -0.004695 0.018863 |
| Fe 133 -0.073068 0.020295 0.034693 0.083394 |
| Ni 134 0.032413 0.018488 0.029624 0.047644 |
| Co 135 -0.030493 -0.018982 0.024894 0.043702 |
| Fe 136 -0.048114 0.032599 0.064708 0.086976 |
| Ni 137 0.008447 0.060287 0.012185 0.062083 |
| Fe 138 -0.090292 0.023540 0.029496 0.097861 |
| Co 139 -0.074407 -0.046819 0.044234 0.098412 |
| Co 140 -0.021655 -0.020510 -0.022100 0.037121 |
| Co 141 -0.000615 -0.017502 0.026549 0.031805 |
| Ni 142 0.021418 -0.021061 0.027621 0.040807 |
| Cr 143 -0.128269 -0.031835 -0.018836 0.133496 |
| Co 144 0.075437 -0.032955 0.085994 0.119045 |
| Fe 145 0.087677 -0.039370 0.055293 0.110881 |
| Cr 146 -0.128180 0.054714 -0.027742 0.142103 |
| Cr 147 -0.049482 0.007463 -0.037716 0.062663 |
| Co 148 -0.062827 -0.001172 0.002268 0.062879 |
| Fe 149 -0.025065 0.050504 0.027752 0.062842 |
| Ni 150 0.058505 0.080114 0.041525 0.107543 |
| Cr 151 -0.131610 0.075979 0.206506 0.256396 |
| Ni 152 -0.009766 -0.059801 0.071423 0.093663 |
| Ni 153 -0.006231 0.053740 0.074999 0.092475 |
| Co 154 0.049499 -0.039000 -0.030154 0.069859 |
| Ni 155 0.050268 -0.030527 0.041062 0.071728 |
| Fe 156 -0.109186 0.103109 -0.022823 0.151901 |
| Fe 157 -0.064554 0.072432 0.058430 0.113260 |
| Cr 158 -0.179168 -0.037861 -0.080602 0.200079 |
| Cr 159 -0.008750 0.063950 0.136083 0.150615 |
| Co 160 0.053940 -0.075297 0.006931 0.092883 |
| Fe 161 -0.003477 0.103110 -0.000991 0.103173 |
| Co 162 0.143368 -0.094055 -0.058703 0.181237 |
| Ni 163 -0.105151 0.222215 0.050094 0.250890 |
| Ni 164 -0.179159 -0.186339 0.089232 0.273464 |
| Ni 165 -0.084025 0.088303 0.164058 0.204383 |
| Cr 166 -0.081853 0.027817 -0.104920 0.135948 |
| Fe 167 -0.005943 -0.012694 -0.030727 0.033773 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| OPT 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -332.125 dE = 2.331274e+01 dH = 1.043089e+01 |
| 1 E = -315.923 dE = 1.620251e+01 dH = 6.218540e+00 |
| 2 E = -313.66 dE = 2.263036e+00 dH = 7.118353e+00 |
| 3 E = -327.588 dE = 1.392865e+01 dH = 3.530762e+00 |
| 4 E = -329.357 dE = 1.768841e+00 dH = 2.647688e+00 |
| 5 E = -324.586 dE = 4.771369e+00 dH = 9.288050e-01 |
| 6 E = -322.815 dE = 1.770656e+00 dH = 6.300437e-01 |
| 7 E = -320.141 dE = 2.674675e+00 dH = 4.582384e-01 |
| 8 E = -317.905 dE = 2.235588e+00 dH = 3.607440e-01 |
| 9 E = -316.449 dE = 1.456045e+00 dH = 2.728764e-01 |
| 10 E = -313.277 dE = 3.171674e+00 dH = 2.209571e-01 |
| 11 E = -308.908 dE = 4.369634e+00 dH = 2.161620e-01 |
| 12 E = -304.485 dE = 4.422296e+00 dH = 1.795661e-01 |
| 13 E = -301.392 dE = 3.093753e+00 dH = 1.044518e-01 |
| 14 E = -299.809 dE = 1.582079e+00 dH = 8.250168e-02 |
| 15 E = -298.595 dE = 1.214745e+00 dH = 5.961113e-02 |
| 16 E = -297.325 dE = 1.269972e+00 dH = 2.960500e-02 |
| 17 E = -296.511 dE = 8.136488e-01 dH = 2.022135e-02 |
| 18 E = -295.648 dE = 8.629052e-01 dH = 1.493736e-02 |
| 19 E = -294.661 dE = 9.873555e-01 dH = 1.409510e-02 |
| 20 E = -293.301 dE = 1.360328e+00 dH = 1.349146e-02 |
| 21 E = -292.048 dE = 1.252247e+00 dH = 1.076574e-02 |
| 22 E = -291.623 dE = 4.256168e-01 dH = 8.774178e-03 |
| 23 E = -291.511 dE = 1.112038e-01 dH = 8.452415e-03 |
| 24 E = -291.549 dE = 3.756236e-02 dH = 8.174899e-03 |
| 25 E = -291.619 dE = 7.008681e-02 dH = 4.980065e-03 |
| 26 E = -291.64 dE = 2.056950e-02 dH = 3.893500e-03 |
| 27 E = -291.622 dE = 1.801910e-02 dH = 3.984895e-03 |
| 28 E = -291.604 dE = 1.815536e-02 dH = 3.690543e-03 |
| 29 E = -291.638 dE = 3.465138e-02 dH = 3.478266e-03 |
| 30 E = -291.645 dE = 6.506924e-03 dH = 3.439864e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.050138 -0.015109 -0.006817 0.052807 |
| Fe 1 0.020724 -0.031983 -0.086470 0.094496 |
| Co 2 -0.007959 -0.010148 -0.049559 0.051209 |
| Co 3 0.011364 0.004589 0.004649 0.013108 |
| Ni 4 0.066966 0.082091 -0.018017 0.107462 |
| Fe 5 -0.054684 -0.076945 0.027665 0.098368 |
| Ni 6 -0.054374 -0.001096 -0.048872 0.073118 |
| Cr 7 0.019394 -0.055644 -0.109058 0.123960 |
| Cr 8 0.112366 -0.054559 -0.051564 0.135135 |
| Ni 9 0.137385 0.009024 0.082238 0.160372 |
| Fe 10 -0.076604 -0.055610 0.062947 0.113679 |
| Cr 11 0.063339 -0.005367 0.030189 0.070370 |
| Cr 12 0.017168 -0.129152 0.024267 0.132528 |
| Fe 13 -0.107553 0.041781 0.030185 0.119266 |
| Co 14 -0.021157 -0.053345 -0.007243 0.057842 |
| Cr 15 0.153811 0.036406 -0.006340 0.158188 |
| Cr 16 0.103595 -0.017616 0.066227 0.124210 |
| Co 17 0.015539 -0.044188 -0.042700 0.063383 |
| Cr 18 0.139072 -0.051076 -0.015357 0.148949 |
| Co 19 0.008771 -0.054275 -0.031913 0.063570 |
| Ni 20 0.008849 0.033888 -0.008109 0.035950 |
| Fe 21 -0.012485 0.013075 -0.055272 0.058154 |
| Co 22 -0.025706 -0.028159 -0.059703 0.070839 |
| Fe 23 -0.024436 -0.002442 -0.023690 0.034122 |
| Fe 24 0.003259 -0.020737 -0.006372 0.021937 |
| Cr 25 0.082330 -0.089157 -0.116749 0.168397 |
| Fe 26 -0.077285 0.029050 -0.036316 0.090198 |
| Cr 27 0.064321 -0.000503 0.032020 0.071852 |
| Co 28 -0.046856 -0.042830 -0.063380 0.089705 |
| Cr 29 0.118869 0.004349 -0.097434 0.153759 |
| Ni 30 0.032538 0.083833 -0.006384 0.090152 |
| Co 31 0.033696 -0.040472 -0.023351 0.057608 |
| Co 32 -0.054421 0.032538 -0.013903 0.064913 |
| Ni 33 0.028826 -0.110295 -0.041957 0.121476 |
| Co 34 -0.050097 0.013840 -0.023301 0.056958 |
| Cr 35 0.107149 0.013952 0.008473 0.108386 |
| Cr 36 0.041123 0.043460 0.024496 0.064653 |
| Ni 37 0.016744 -0.067470 -0.075200 0.102409 |
| Co 38 0.008426 -0.015338 0.053866 0.056637 |
| Cr 39 0.090428 0.030249 0.069094 0.117755 |
| Cr 40 0.064194 -0.165013 -0.033577 0.180215 |
| Co 41 -0.041102 -0.019890 0.059981 0.075384 |
| Ni 42 0.083924 0.117794 0.035344 0.148889 |
| Fe 43 0.053631 -0.010028 -0.096290 0.110673 |
| Co 44 0.065243 0.025863 -0.034254 0.078095 |
| Ni 45 -0.005924 -0.208479 -0.062286 0.217665 |
| Cr 46 0.017902 0.050559 0.064317 0.083746 |
| Ni 47 -0.009479 0.130194 0.036326 0.135499 |
| Fe 48 -0.014592 -0.051397 -0.032092 0.062326 |
| Co 49 0.068405 -0.077119 -0.018387 0.104713 |
| Cr 50 0.045216 0.046914 0.130903 0.146222 |
| Co 51 0.000567 0.010749 0.044936 0.046207 |
| Co 52 0.014430 0.008044 0.013338 0.021233 |
| Cr 53 0.064692 0.196312 0.014549 0.207208 |
| Cr 54 0.026839 -0.105805 -0.014834 0.110160 |
| Cr 55 -0.080382 -0.043896 -0.029947 0.096359 |
| Co 56 -0.000210 -0.006727 -0.013870 0.015416 |
| Ni 57 -0.098061 -0.038428 -0.132729 0.169439 |
| Ni 58 0.070147 0.057945 -0.042204 0.100297 |
| Co 59 0.050760 0.021279 -0.038269 0.067037 |
| Fe 60 0.089575 0.016514 -0.044568 0.101404 |
| Ni 61 -0.050993 -0.038413 -0.068669 0.093762 |
| Co 62 -0.048610 -0.038964 -0.066248 0.090939 |
| Ni 63 -0.120473 -0.023584 -0.019972 0.124374 |
| Co 64 -0.003858 -0.003152 0.000037 0.004982 |
| Co 65 0.015242 0.017833 0.028410 0.036844 |
| Fe 66 -0.023042 -0.035666 -0.051400 0.066671 |
| Fe 67 -0.000943 0.008281 -0.032252 0.033311 |
| Co 68 0.023411 -0.085116 0.039291 0.096626 |
| Co 69 -0.015798 -0.007346 0.026274 0.031525 |
| Ni 70 0.057893 0.012103 -0.032675 0.067570 |
| Ni 71 0.097776 0.039559 -0.049046 0.116322 |
| Fe 72 -0.059083 0.021604 0.016868 0.065131 |
| Co 73 0.029139 -0.007218 0.019341 0.035711 |
| Co 74 -0.081812 0.027176 -0.025557 0.089916 |
| Co 75 -0.016196 -0.001050 -0.016519 0.023158 |
| Co 76 -0.046711 0.007979 0.037120 0.060195 |
| Co 77 0.106395 0.034126 -0.040875 0.118976 |
| Ni 78 -0.012264 0.081286 0.051450 0.096979 |
| Ni 79 -0.112879 -0.109510 -0.032437 0.160581 |
| Fe 80 0.046235 -0.036207 0.065221 0.087763 |
| Fe 81 -0.057571 -0.021100 0.002592 0.061371 |
| Ni 82 -0.113416 0.008183 -0.027610 0.117015 |
| Fe 83 -0.000812 -0.006232 0.004149 0.007531 |
| Cr 84 0.066004 0.115613 -0.041067 0.139318 |
| Ni 85 0.049408 -0.195368 -0.059653 0.210162 |
| Ni 86 0.051478 0.234844 -0.072464 0.251103 |
| Cr 87 0.005527 -0.049494 -0.017656 0.052839 |
| Fe 88 0.058244 0.027079 -0.077893 0.100960 |
| Ni 89 -0.128448 0.018369 -0.085509 0.155396 |
| Ni 90 -0.009269 0.117779 0.014590 0.119040 |
| Cr 91 0.095058 -0.032272 0.080852 0.128897 |
| Cr 92 0.155594 -0.062553 0.119806 0.206096 |
| Cr 93 -0.057279 -0.067203 0.113824 0.144059 |
| Ni 94 -0.014182 -0.005473 -0.014271 0.020851 |
| Co 95 0.019967 0.012408 0.013059 0.026892 |
| Co 96 0.001514 0.066448 -0.024106 0.070701 |
| Fe 97 -0.125774 0.002715 -0.045333 0.133722 |
| Fe 98 -0.043140 -0.007915 -0.074075 0.086086 |
| Ni 99 0.058318 0.067071 -0.005859 0.089072 |
| Cr 100 0.029550 -0.014108 -0.004616 0.033069 |
| Fe 101 0.023951 0.061325 0.021969 0.069405 |
| Ni 102 -0.053204 -0.008129 -0.018027 0.056760 |
| Fe 103 0.011147 0.051816 0.022467 0.057567 |
| Co 104 -0.012313 -0.055253 -0.022881 0.061058 |
| Ni 105 -0.017236 -0.060634 -0.011635 0.064100 |
| Ni 106 0.010497 -0.006515 -0.053488 0.054896 |
| Cr 107 0.007070 -0.103727 0.001893 0.103985 |
| Fe 108 -0.077755 0.017758 -0.004781 0.079901 |
| Cr 109 -0.142359 -0.065555 0.038157 0.161306 |
| Fe 110 -0.008134 -0.110258 0.039151 0.117285 |
| Fe 111 -0.101512 0.002558 0.037881 0.108380 |
| Fe 112 0.036132 0.007160 -0.048444 0.060857 |
| Cr 113 -0.045166 0.011264 -0.124135 0.132576 |
| Cr 114 -0.137217 0.023471 0.022541 0.141023 |
| Cr 115 0.024469 -0.163853 -0.017770 0.166620 |
| Cr 116 -0.063167 0.116635 -0.110023 0.172333 |
| Ni 117 -0.053140 -0.055889 -0.004331 0.077241 |
| Fe 118 0.005160 0.007963 0.010008 0.013791 |
| Cr 119 0.029264 0.029094 0.066347 0.078133 |
| Fe 120 -0.023662 -0.045360 0.022497 0.055889 |
| Cr 121 -0.067523 0.240941 -0.039729 0.253358 |
| Cr 122 0.053053 -0.143643 0.123877 0.196961 |
| Fe 123 0.062764 0.012485 0.080188 0.102593 |
| Ni 124 0.006581 0.080852 0.088533 0.120077 |
| Fe 125 0.003272 0.006571 0.007750 0.010674 |
| Fe 126 0.049034 0.013750 0.016237 0.053451 |
| Ni 127 0.099312 0.092093 0.104608 0.171134 |
| Fe 128 -0.024604 0.045950 -0.004021 0.052277 |
| Cr 129 -0.093429 0.009918 -0.001918 0.093973 |
| Co 130 0.048719 0.026736 0.088885 0.104828 |
| Co 131 -0.066807 0.079090 0.054521 0.117008 |
| Ni 132 -0.028179 0.031240 0.020720 0.046897 |
| Fe 133 -0.014779 0.022267 0.036555 0.045283 |
| Ni 134 -0.034171 -0.068158 -0.058391 0.096035 |
| Co 135 0.056999 0.030733 0.037580 0.074871 |
| Fe 136 -0.033506 0.016682 0.053163 0.065018 |
| Ni 137 -0.117541 0.018547 -0.020294 0.120713 |
| Fe 138 -0.072610 0.015668 0.020626 0.077092 |
| Co 139 -0.057864 -0.045284 0.043378 0.085326 |
| Co 140 -0.020639 -0.024238 -0.013920 0.034744 |
| Co 141 0.020995 -0.016455 0.043569 0.051086 |
| Ni 142 0.070924 -0.001910 0.048890 0.086163 |
| Cr 143 -0.120813 -0.005556 -0.000645 0.120942 |
| Co 144 0.073014 -0.014423 0.083302 0.111706 |
| Fe 145 0.062123 -0.032611 0.049721 0.085994 |
| Cr 146 -0.104825 0.054950 -0.021306 0.120257 |
| Cr 147 -0.017402 0.051788 -0.025928 0.060474 |
| Co 148 -0.008240 -0.013224 -0.016844 0.022945 |
| Fe 149 -0.002198 0.058131 0.031633 0.066217 |
| Ni 150 -0.144313 -0.117831 -0.047112 0.192171 |
| Cr 151 -0.107006 0.071677 0.121007 0.176722 |
| Ni 152 0.111971 0.055480 0.113827 0.169033 |
| Ni 153 0.000692 0.122378 0.077139 0.144663 |
| Co 154 0.051507 -0.023218 -0.018253 0.059373 |
| Ni 155 0.006217 -0.006253 0.050024 0.050795 |
| Fe 156 -0.080167 0.072473 -0.007938 0.108361 |
| Fe 157 -0.057467 0.060427 0.045798 0.095138 |
| Cr 158 -0.176299 -0.030572 0.005983 0.179030 |
| Cr 159 0.003293 0.030386 0.092352 0.097279 |
| Co 160 0.055122 -0.044925 0.003026 0.071175 |
| Fe 161 0.026992 0.077621 0.002811 0.082228 |
| Co 162 0.085155 -0.047439 -0.069020 0.119439 |
| Ni 163 0.067525 0.201780 0.084766 0.229041 |
| Ni 164 -0.251443 -0.164208 -0.024364 0.301300 |
| Ni 165 -0.153211 -0.038897 0.075784 0.175299 |
| Cr 166 -0.053960 0.041345 -0.072784 0.099592 |
| Fe 167 0.008311 -0.007670 -0.016501 0.020004 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| OPT 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -321.169 dE = 3.745334e+01 dH = 1.382180e+00 |
| 1 E = -330.706 dE = 9.536250e+00 dH = 4.901105e+00 |
| 2 E = -336.271 dE = 5.565724e+00 dH = 2.152555e+00 |
| 3 E = -335.917 dE = 3.544200e-01 dH = 1.228140e+00 |
| 4 E = -333.848 dE = 2.068686e+00 dH = 7.853959e-01 |
| 5 E = -332.221 dE = 1.627392e+00 dH = 4.317150e-01 |
| 6 E = -329.43 dE = 2.790729e+00 dH = 2.759308e-01 |
| 7 E = -323.742 dE = 5.688587e+00 dH = 2.799821e-01 |
| 8 E = -317.321 dE = 6.420924e+00 dH = 4.008962e-01 |
| 9 E = -312.84 dE = 4.480583e+00 dH = 2.638962e-01 |
| 10 E = -309.879 dE = 2.961246e+00 dH = 2.256052e-01 |
| 11 E = -307.701 dE = 2.177943e+00 dH = 1.856892e-01 |
| 12 E = -305.835 dE = 1.865424e+00 dH = 1.029780e-01 |
| 13 E = -303.573 dE = 2.262339e+00 dH = 6.155120e-02 |
| 14 E = -302.724 dE = 8.495033e-01 dH = 5.334434e-02 |
| 15 E = -301.353 dE = 1.370201e+00 dH = 4.359225e-02 |
| 16 E = -297.16 dE = 4.192984e+00 dH = 3.606912e-02 |
| 17 E = -293.426 dE = 3.734759e+00 dH = 4.126694e-02 |
| 18 E = -291.897 dE = 1.528989e+00 dH = 3.486284e-02 |
| 19 E = -291.198 dE = 6.985779e-01 dH = 1.733215e-02 |
| 20 E = -290.417 dE = 7.807635e-01 dH = 1.931954e-02 |
| 21 E = -290.063 dE = 3.540140e-01 dH = 1.479667e-02 |
| 22 E = -290.088 dE = 2.454356e-02 dH = 1.003475e-02 |
| 23 E = -289.898 dE = 1.900887e-01 dH = 8.523144e-03 |
| 24 E = -290.281 dE = 3.833669e-01 dH = 6.814498e-03 |
| 25 E = -290.358 dE = 7.656051e-02 dH = 6.807107e-03 |
| 26 E = -290.496 dE = 1.378260e-01 dH = 6.192063e-03 |
| 27 E = -290.52 dE = 2.426922e-02 dH = 6.258437e-03 |
| 28 E = -290.547 dE = 2.712158e-02 dH = 7.488205e-03 |
| 29 E = -290.612 dE = 6.550647e-02 dH = 7.759775e-03 |
| 30 E = -290.564 dE = 4.891376e-02 dH = 4.591730e-03 |
| 31 E = -290.549 dE = 1.484634e-02 dH = 5.456124e-03 |
| 32 E = -290.469 dE = 7.994902e-02 dH = 2.995061e-03 |
| 33 E = -290.419 dE = 4.994137e-02 dH = 2.593275e-03 |
| 34 E = -290.46 dE = 4.126205e-02 dH = 2.506184e-03 |
| 35 E = -290.48 dE = 2.033873e-02 dH = 2.358601e-03 |
| 36 E = -290.541 dE = 6.026615e-02 dH = 2.639178e-03 |
| 37 E = -290.537 dE = 3.552877e-03 dH = 2.701260e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.545 dE = 1.076717e+01 dH = 4.156701e-01 |
| 1 E = -284.762 dE = 3.782635e+00 dH = 1.757891e+00 |
| 2 E = -282.659 dE = 2.103158e+00 dH = 7.218723e-01 |
| 3 E = -282.354 dE = 3.049874e-01 dH = 3.463404e-01 |
| 4 E = -282.951 dE = 5.963790e-01 dH = 1.639066e-01 |
| 5 E = -283.899 dE = 9.479613e-01 dH = 9.134480e-02 |
| 6 E = -285.477 dE = 1.578652e+00 dH = 8.996500e-02 |
| 7 E = -286.636 dE = 1.158346e+00 dH = 4.670855e-02 |
| 8 E = -287.356 dE = 7.205443e-01 dH = 3.699267e-02 |
| 9 E = -287.901 dE = 5.449857e-01 dH = 2.105103e-02 |
| 10 E = -288.259 dE = 3.577458e-01 dH = 1.670626e-02 |
| 11 E = -288.616 dE = 3.566212e-01 dH = 1.349941e-02 |
| 12 E = -289.097 dE = 4.813009e-01 dH = 7.806399e-03 |
| 13 E = -289.572 dE = 4.756331e-01 dH = 5.440067e-03 |
| 14 E = -289.811 dE = 2.388576e-01 dH = 3.386809e-03 |
| 15 E = -290.176 dE = 3.649907e-01 dH = 2.561319e-03 |
| 16 E = -290.484 dE = 3.080782e-01 dH = 2.330895e-03 |
| 17 E = -290.699 dE = 2.149440e-01 dH = 1.881819e-03 |
| 18 E = -290.854 dE = 1.546043e-01 dH = 1.353131e-03 |
| 19 E = -290.93 dE = 7.640161e-02 dH = 1.101514e-03 |
| 20 E = -290.973 dE = 4.296190e-02 dH = 1.125905e-03 |
| 21 E = -290.99 dE = 1.668083e-02 dH = 1.006186e-03 |
| 22 E = -291.006 dE = 1.640689e-02 dH = 1.151802e-03 |
| 23 E = -291.018 dE = 1.122344e-02 dH = 8.838844e-04 |
| 24 E = -290.988 dE = 2.992870e-02 dH = 1.043809e-03 |
| 25 E = -290.981 dE = 6.620840e-03 dH = 8.681810e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -290.138 dE = 5.431174e+00 dH = 1.792549e-01 |
| 1 E = -288.252 dE = 1.885976e+00 dH = 8.152976e-01 |
| 2 E = -287.054 dE = 1.198506e+00 dH = 3.447336e-01 |
| 3 E = -286.973 dE = 8.069102e-02 dH = 1.782237e-01 |
| 4 E = -287.335 dE = 3.613956e-01 dH = 7.486374e-02 |
| 5 E = -287.963 dE = 6.287147e-01 dH = 4.475161e-02 |
| 6 E = -288.8 dE = 8.370052e-01 dH = 3.295345e-02 |
| 7 E = -289.323 dE = 5.222238e-01 dH = 1.901619e-02 |
| 8 E = -289.673 dE = 3.508650e-01 dH = 1.060514e-02 |
| 9 E = -289.927 dE = 2.535834e-01 dH = 6.837823e-03 |
| 10 E = -290.077 dE = 1.496376e-01 dH = 4.299751e-03 |
| 11 E = -290.215 dE = 1.388176e-01 dH = 2.969471e-03 |
| 12 E = -290.397 dE = 1.814757e-01 dH = 2.647241e-03 |
| 13 E = -290.662 dE = 2.646165e-01 dH = 1.900809e-03 |
| 14 E = -290.798 dE = 1.363629e-01 dH = 1.451093e-03 |
| 15 E = -291.015 dE = 2.166256e-01 dH = 1.082665e-03 |
| 16 E = -291.152 dE = 1.377249e-01 dH = 9.271106e-04 |
| 17 E = -291.226 dE = 7.370345e-02 dH = 9.542757e-04 |
| 18 E = -291.278 dE = 5.240286e-02 dH = 5.666266e-04 |
| 19 E = -291.306 dE = 2.791142e-02 dH = 4.617385e-04 |
| 20 E = -291.322 dE = 1.599914e-02 dH = 4.797762e-04 |
| 21 E = -291.33 dE = 7.466349e-03 dH = 4.469176e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.057507 -0.010389 -0.014752 0.060271 |
| Fe 1 0.011867 -0.023622 -0.066090 0.071181 |
| Co 2 -0.004234 -0.005144 -0.039031 0.039595 |
| Co 3 0.010933 0.002101 0.005768 0.012538 |
| Ni 4 0.033983 0.042951 -0.032044 0.063454 |
| Fe 5 -0.052684 -0.068844 0.021065 0.089213 |
| Ni 6 -0.054981 -0.007604 -0.032409 0.064274 |
| Cr 7 0.001882 -0.043091 -0.110024 0.118176 |
| Cr 8 0.107802 -0.070439 -0.072854 0.147954 |
| Ni 9 0.109582 -0.010120 0.054092 0.122623 |
| Fe 10 -0.066412 -0.036014 0.049805 0.090488 |
| Cr 11 0.041733 -0.024657 0.012009 0.049938 |
| Cr 12 0.003232 -0.077203 0.017150 0.079151 |
| Fe 13 -0.100443 -0.004517 0.020114 0.102537 |
| Co 14 -0.012651 -0.036538 -0.016818 0.042165 |
| Cr 15 0.120643 0.020845 0.000487 0.122432 |
| Cr 16 0.075668 -0.014811 0.071014 0.104824 |
| Co 17 0.013149 -0.047822 -0.033369 0.059777 |
| Cr 18 0.113358 -0.047594 -0.000274 0.122944 |
| Co 19 0.014941 -0.062385 -0.030054 0.070840 |
| Ni 20 0.024140 0.036732 -0.008175 0.044708 |
| Fe 21 -0.012469 0.016522 -0.049084 0.053270 |
| Co 22 -0.032256 -0.025627 -0.062525 0.074876 |
| Fe 23 -0.012464 -0.000147 -0.030281 0.032746 |
| Fe 24 0.003843 -0.021031 -0.014261 0.025699 |
| Cr 25 0.065837 -0.081476 -0.096340 0.142318 |
| Fe 26 -0.063586 0.017603 -0.037433 0.075857 |
| Cr 27 0.053333 -0.004865 0.035698 0.064361 |
| Co 28 -0.036737 -0.044838 -0.055358 0.080154 |
| Cr 29 0.100614 0.008430 -0.091163 0.136033 |
| Ni 30 0.063177 0.078629 0.010228 0.101383 |
| Co 31 0.018545 -0.021095 -0.018848 0.033826 |
| Co 32 -0.051866 0.013036 -0.027290 0.060040 |
| Ni 33 0.030096 -0.078057 -0.027257 0.087987 |
| Co 34 -0.049262 0.012465 -0.011220 0.052038 |
| Cr 35 0.073100 0.035122 0.010412 0.081766 |
| Cr 36 0.018209 0.036791 -0.000008 0.041050 |
| Ni 37 -0.008398 -0.061379 -0.058110 0.084940 |
| Co 38 -0.000361 -0.011964 0.034696 0.036702 |
| Cr 39 0.053119 0.007149 0.062686 0.082476 |
| Cr 40 0.033402 -0.129061 -0.033699 0.137506 |
| Co 41 -0.040443 -0.032237 0.048620 0.070984 |
| Ni 42 0.069832 0.091016 0.027580 0.117987 |
| Fe 43 0.044854 0.009787 -0.073016 0.086249 |
| Co 44 0.061295 -0.002430 -0.037044 0.071661 |
| Ni 45 -0.031978 -0.150241 -0.039466 0.158596 |
| Cr 46 0.015054 0.037314 0.066811 0.077992 |
| Ni 47 -0.025256 0.078628 -0.022768 0.085666 |
| Fe 48 -0.019876 -0.041716 -0.023505 0.051844 |
| Co 49 0.068612 -0.057799 -0.001558 0.089726 |
| Cr 50 0.043521 0.020282 0.078422 0.091954 |
| Co 51 0.029653 0.013565 0.041511 0.052787 |
| Co 52 0.017062 0.020739 0.003362 0.027065 |
| Cr 53 0.051115 0.137057 0.009582 0.146592 |
| Cr 54 0.012438 -0.051103 -0.012491 0.054058 |
| Cr 55 -0.069945 -0.046241 -0.043292 0.094365 |
| Co 56 0.001119 -0.019235 -0.011692 0.022537 |
| Ni 57 -0.092686 -0.032946 -0.096413 0.137738 |
| Ni 58 0.058405 0.046497 -0.028185 0.079797 |
| Co 59 0.045835 0.020931 -0.044502 0.067227 |
| Fe 60 0.069381 0.010884 -0.025576 0.074742 |
| Ni 61 -0.034245 -0.038534 -0.047318 0.069975 |
| Co 62 -0.044800 -0.030733 -0.041439 0.068328 |
| Ni 63 -0.111379 -0.014311 -0.026960 0.115486 |
| Co 64 0.006940 0.002210 -0.019365 0.020690 |
| Co 65 0.020895 0.014268 0.018265 0.031206 |
| Fe 66 -0.018506 -0.034925 -0.052374 0.065615 |
| Fe 67 -0.018794 0.011502 -0.034902 0.041276 |
| Co 68 0.023395 -0.081399 0.025741 0.088519 |
| Co 69 -0.002377 -0.010421 0.023006 0.025368 |
| Ni 70 0.034819 0.006256 -0.039891 0.053318 |
| Ni 71 0.082326 0.037597 -0.051032 0.103900 |
| Fe 72 -0.031269 0.020458 0.008793 0.038387 |
| Co 73 0.007775 0.000408 0.014577 0.016526 |
| Co 74 -0.065860 0.011581 -0.014916 0.068514 |
| Co 75 -0.032624 0.006570 -0.022938 0.040418 |
| Co 76 -0.051195 0.005965 0.036477 0.063144 |
| Co 77 0.105541 0.036495 -0.027181 0.114933 |
| Ni 78 0.007472 0.080704 0.042291 0.091419 |
| Ni 79 -0.097568 -0.109742 -0.028403 0.149565 |
| Fe 80 0.031571 -0.025869 0.048163 0.063131 |
| Fe 81 -0.028159 -0.033679 -0.008539 0.044723 |
| Ni 82 -0.095812 0.012079 0.009751 0.097062 |
| Fe 83 0.001670 -0.014915 0.001734 0.015109 |
| Cr 84 0.054618 0.086326 0.012648 0.102933 |
| Ni 85 0.047826 -0.131140 -0.073066 0.157556 |
| Ni 86 0.057245 0.159662 -0.000516 0.169615 |
| Cr 87 -0.005551 -0.032656 0.048207 0.058491 |
| Fe 88 0.044332 0.018388 -0.053942 0.072202 |
| Ni 89 -0.094272 0.029342 -0.053413 0.112255 |
| Ni 90 -0.016835 0.092922 0.016290 0.095830 |
| Cr 91 0.076484 -0.045314 0.035721 0.095808 |
| Cr 92 0.136215 0.000273 0.092959 0.164912 |
| Cr 93 -0.052561 -0.062373 0.043980 0.092668 |
| Ni 94 -0.002036 0.004323 -0.023301 0.023786 |
| Co 95 0.014439 -0.002982 -0.007467 0.016526 |
| Co 96 -0.018046 0.068395 -0.026644 0.075587 |
| Fe 97 -0.122540 0.016041 -0.051583 0.133918 |
| Fe 98 -0.048885 -0.018223 -0.031047 0.060710 |
| Ni 99 0.049549 0.061276 0.027431 0.083441 |
| Cr 100 0.014544 0.005903 0.044546 0.047231 |
| Fe 101 0.023718 0.041141 0.019236 0.051236 |
| Ni 102 -0.057664 0.009426 0.002467 0.058481 |
| Fe 103 0.011172 0.030954 0.028199 0.043337 |
| Co 104 -0.012546 -0.058761 -0.003484 0.060186 |
| Ni 105 -0.030414 -0.051639 -0.021862 0.063793 |
| Ni 106 0.011105 -0.010779 -0.063110 0.064980 |
| Cr 107 0.008832 -0.084676 -0.041439 0.094684 |
| Fe 108 -0.080361 0.013221 -0.018673 0.083554 |
| Cr 109 -0.113334 -0.047860 0.033763 0.127574 |
| Fe 110 0.002399 -0.077315 0.019494 0.079771 |
| Fe 111 -0.082680 -0.004441 0.026094 0.086814 |
| Fe 112 0.034641 0.008003 -0.034819 0.049764 |
| Cr 113 -0.047409 0.005538 -0.084823 0.097330 |
| Cr 114 -0.126712 -0.039684 0.036441 0.137691 |
| Cr 115 0.035306 -0.104189 -0.007835 0.110287 |
| Cr 116 -0.053515 0.037238 -0.052510 0.083712 |
| Ni 117 -0.061226 -0.029744 0.011010 0.068954 |
| Fe 118 0.006705 -0.005606 0.013530 0.016107 |
| Cr 119 0.034247 0.046984 0.028188 0.064614 |
| Fe 120 -0.023987 0.010237 0.001123 0.026104 |
| Cr 121 -0.034116 0.141967 -0.015948 0.146876 |
| Cr 122 0.024084 -0.041061 0.016838 0.050494 |
| Fe 123 0.038182 0.026610 0.057585 0.074041 |
| Ni 124 -0.004039 0.068168 0.061775 0.092084 |
| Fe 125 -0.003094 0.034857 0.005918 0.035490 |
| Fe 126 0.054765 0.010778 0.019737 0.059202 |
| Ni 127 0.091604 0.090558 0.091446 0.157970 |
| Fe 128 -0.019661 0.035563 0.015911 0.043640 |
| Cr 129 -0.082539 0.024155 0.005149 0.086155 |
| Co 130 0.041886 0.035511 0.077351 0.094861 |
| Co 131 -0.057845 0.078713 0.037488 0.104629 |
| Ni 132 -0.025346 0.034551 0.041333 0.059537 |
| Fe 133 0.011548 0.018346 0.035692 0.041759 |
| Ni 134 -0.023185 -0.062708 -0.067835 0.095244 |
| Co 135 0.061619 0.032832 0.039337 0.080139 |
| Fe 136 -0.027010 0.004468 0.043646 0.051522 |
| Ni 137 -0.104405 0.027869 -0.006531 0.108258 |
| Fe 138 -0.054181 0.007839 0.009680 0.055595 |
| Co 139 -0.046972 -0.051178 0.047450 0.084125 |
| Co 140 -0.014154 -0.025135 -0.012520 0.031446 |
| Co 141 0.025023 -0.012014 0.036030 0.045483 |
| Ni 142 0.057206 -0.007260 0.044698 0.072960 |
| Cr 143 -0.098136 0.008977 -0.012359 0.099318 |
| Co 144 0.068793 -0.006935 0.079514 0.105371 |
| Fe 145 0.050985 -0.027867 0.046496 0.074417 |
| Cr 146 -0.086825 0.051697 -0.009720 0.101517 |
| Cr 147 0.009514 0.055603 -0.016489 0.058772 |
| Co 148 0.001737 -0.015885 -0.016312 0.022835 |
| Fe 149 0.001242 0.046981 0.022935 0.052295 |
| Ni 150 -0.126916 -0.070336 -0.022094 0.146775 |
| Cr 151 -0.089214 0.060859 0.089279 0.140121 |
| Ni 152 0.137792 0.083591 0.118482 0.200030 |
| Ni 153 0.052525 0.131510 0.082933 0.164108 |
| Co 154 0.039804 -0.015324 -0.012866 0.044550 |
| Ni 155 -0.012443 -0.002707 0.038822 0.040857 |
| Fe 156 -0.096289 0.057854 0.002476 0.112359 |
| Fe 157 -0.040077 0.063183 0.041465 0.085543 |
| Cr 158 -0.137657 -0.039760 0.024455 0.145356 |
| Cr 159 0.009477 0.032212 0.075292 0.082439 |
| Co 160 0.055317 -0.032742 -0.001532 0.064299 |
| Fe 161 0.038052 0.060542 0.005140 0.071691 |
| Co 162 0.071920 -0.017367 -0.048895 0.088684 |
| Ni 163 0.088937 0.155594 0.068151 0.191739 |
| Ni 164 -0.201927 -0.100148 -0.026756 0.226980 |
| Ni 165 -0.123929 -0.054451 0.060274 0.148176 |
| Cr 166 -0.038796 0.049852 -0.048836 0.079846 |
| Fe 167 0.015724 -0.008774 -0.011516 0.021374 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| OPT 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -292.243 dE = 4.114559e+00 dH = 1.660712e-01 |
| 1 E = -293.371 dE = 1.127712e+00 dH = 1.022804e+00 |
| 2 E = -294.516 dE = 1.145676e+00 dH = 2.435193e-01 |
| 3 E = -294.578 dE = 6.194404e-02 dH = 1.576467e-01 |
| 4 E = -294.362 dE = 2.158071e-01 dH = 6.936615e-02 |
| 5 E = -294.061 dE = 3.016169e-01 dH = 3.487049e-02 |
| 6 E = -293.334 dE = 7.272273e-01 dH = 3.084075e-02 |
| 7 E = -292.882 dE = 4.517229e-01 dH = 2.188624e-02 |
| 8 E = -292.612 dE = 2.698922e-01 dH = 1.586157e-02 |
| 9 E = -292.287 dE = 3.247486e-01 dH = 1.056118e-02 |
| 10 E = -292.041 dE = 2.466319e-01 dH = 5.804144e-03 |
| 11 E = -291.92 dE = 1.205450e-01 dH = 4.753402e-03 |
| 12 E = -291.807 dE = 1.127494e-01 dH = 2.734989e-03 |
| 13 E = -291.697 dE = 1.099508e-01 dH = 2.056346e-03 |
| 14 E = -291.568 dE = 1.297583e-01 dH = 1.338753e-03 |
| 15 E = -291.438 dE = 1.298327e-01 dH = 1.555504e-03 |
| 16 E = -291.267 dE = 1.711713e-01 dH = 7.633670e-04 |
| 17 E = -291.136 dE = 1.311083e-01 dH = 7.271279e-04 |
| 18 E = -291.066 dE = 6.921659e-02 dH = 8.536107e-04 |
| 19 E = -291.021 dE = 4.485582e-02 dH = 7.663425e-04 |
| 20 E = -291.003 dE = 1.883914e-02 dH = 5.228001e-04 |
| 21 E = -291.006 dE = 3.721773e-03 dH = 5.069028e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -290.535 dE = 2.003561e+00 dH = 8.100783e-02 |
| 1 E = -289.964 dE = 5.708243e-01 dH = 5.162295e-01 |
| 2 E = -289.521 dE = 4.431974e-01 dH = 1.466435e-01 |
| 3 E = -289.426 dE = 9.463730e-02 dH = 9.051970e-02 |
| 4 E = -289.539 dE = 1.126489e-01 dH = 3.574796e-02 |
| 5 E = -289.704 dE = 1.646189e-01 dH = 1.851234e-02 |
| 6 E = -290.065 dE = 3.610261e-01 dH = 1.760200e-02 |
| 7 E = -290.258 dE = 1.933369e-01 dH = 9.850295e-03 |
| 8 E = -290.417 dE = 1.587960e-01 dH = 5.060432e-03 |
| 9 E = -290.564 dE = 1.476485e-01 dH = 4.294008e-03 |
| 10 E = -290.658 dE = 9.346693e-02 dH = 2.491323e-03 |
| 11 E = -290.715 dE = 5.708200e-02 dH = 1.725154e-03 |
| 12 E = -290.774 dE = 5.946194e-02 dH = 1.243174e-03 |
| 13 E = -290.838 dE = 6.405461e-02 dH = 1.071278e-03 |
| 14 E = -290.896 dE = 5.790439e-02 dH = 5.118399e-04 |
| 15 E = -290.98 dE = 8.409326e-02 dH = 6.086783e-04 |
| 16 E = -291.058 dE = 7.760435e-02 dH = 3.693591e-04 |
| 17 E = -291.12 dE = 6.172422e-02 dH = 2.655908e-04 |
| 18 E = -291.149 dE = 2.913930e-02 dH = 2.756786e-04 |
| 19 E = -291.166 dE = 1.659681e-02 dH = 2.708386e-04 |
| 20 E = -291.173 dE = 7.398633e-03 dH = 2.217798e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -290.897 dE = 9.546958e-01 dH = 4.462428e-02 |
| 1 E = -290.651 dE = 2.464306e-01 dH = 2.832577e-01 |
| 2 E = -290.437 dE = 2.134258e-01 dH = 7.854939e-02 |
| 3 E = -290.377 dE = 6.078690e-02 dH = 4.644592e-02 |
| 4 E = -290.428 dE = 5.187260e-02 dH = 1.784612e-02 |
| 5 E = -290.502 dE = 7.366981e-02 dH = 9.200366e-03 |
| 6 E = -290.687 dE = 1.845564e-01 dH = 8.022492e-03 |
| 7 E = -290.785 dE = 9.868400e-02 dH = 5.651935e-03 |
| 8 E = -290.872 dE = 8.623573e-02 dH = 3.751952e-03 |
| 9 E = -290.959 dE = 8.690586e-02 dH = 1.769029e-03 |
| 10 E = -291.011 dE = 5.242405e-02 dH = 1.295530e-03 |
| 11 E = -291.034 dE = 2.345800e-02 dH = 9.980865e-04 |
| 12 E = -291.059 dE = 2.502984e-02 dH = 4.983081e-04 |
| 13 E = -291.09 dE = 3.063314e-02 dH = 4.548510e-04 |
| 14 E = -291.12 dE = 3.007728e-02 dH = 3.541033e-04 |
| 15 E = -291.153 dE = 3.272542e-02 dH = 3.573698e-04 |
| 16 E = -291.18 dE = 2.693953e-02 dH = 2.680185e-04 |
| 17 E = -291.208 dE = 2.864607e-02 dH = 1.900362e-04 |
| 18 E = -291.239 dE = 3.042850e-02 dH = 1.662587e-04 |
| 19 E = -291.25 dE = 1.142491e-02 dH = 1.787857e-04 |
| 20 E = -291.253 dE = 2.428965e-03 dH = 1.632931e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -291.893 dE = 3.149319e+00 dH = 1.252419e-01 |
| 1 E = -292.772 dE = 8.787115e-01 dH = 7.591952e-01 |
| 2 E = -293.641 dE = 8.696610e-01 dH = 1.870641e-01 |
| 3 E = -293.683 dE = 4.171997e-02 dH = 1.206926e-01 |
| 4 E = -293.518 dE = 1.648806e-01 dH = 5.130716e-02 |
| 5 E = -293.285 dE = 2.329612e-01 dH = 2.613993e-02 |
| 6 E = -292.73 dE = 5.550254e-01 dH = 2.380192e-02 |
| 7 E = -292.377 dE = 3.532982e-01 dH = 1.405268e-02 |
| 8 E = -292.184 dE = 1.933146e-01 dH = 9.953947e-03 |
| 9 E = -291.948 dE = 2.357389e-01 dH = 7.237179e-03 |
| 10 E = -291.774 dE = 1.740073e-01 dH = 4.673446e-03 |
| 11 E = -291.682 dE = 9.209830e-02 dH = 3.386307e-03 |
| 12 E = -291.604 dE = 7.801730e-02 dH = 2.028788e-03 |
| 13 E = -291.522 dE = 8.150408e-02 dH = 1.382556e-03 |
| 14 E = -291.421 dE = 1.008713e-01 dH = 9.456236e-04 |
| 15 E = -291.316 dE = 1.050954e-01 dH = 9.756726e-04 |
| 16 E = -291.193 dE = 1.232495e-01 dH = 5.595363e-04 |
| 17 E = -291.098 dE = 9.521250e-02 dH = 3.962426e-04 |
| 18 E = -291.048 dE = 4.958677e-02 dH = 4.848296e-04 |
| 19 E = -291.016 dE = 3.216056e-02 dH = 4.254650e-04 |
| 20 E = -291.004 dE = 1.234440e-02 dH = 3.351772e-04 |
| 21 E = -291.009 dE = 4.744602e-03 dH = 2.996125e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.086769 -0.000184 -0.019628 0.088961 |
| Fe 1 -0.004995 -0.021862 -0.027990 0.035866 |
| Co 2 -0.012450 -0.017823 -0.033964 0.040327 |
| Co 3 0.003575 -0.014377 0.035846 0.038786 |
| Ni 4 0.078892 0.034828 0.120598 0.148259 |
| Fe 5 -0.054632 -0.068502 -0.002351 0.087651 |
| Ni 6 -0.075318 -0.010920 0.067522 0.101741 |
| Cr 7 -0.008236 -0.020066 -0.126237 0.128086 |
| Cr 8 0.094875 0.017065 0.010640 0.096983 |
| Ni 9 0.074471 0.008144 0.176721 0.191945 |
| Fe 10 -0.039027 -0.013998 0.024910 0.048369 |
| Cr 11 0.039056 -0.029839 0.019710 0.052955 |
| Cr 12 -0.012609 0.034839 0.027559 0.046176 |
| Fe 13 -0.070685 -0.085192 -0.006904 0.110913 |
| Co 14 -0.026484 -0.032080 -0.055246 0.069157 |
| Cr 15 0.087697 0.012116 -0.056898 0.105238 |
| Cr 16 -0.008027 -0.057645 0.009736 0.059010 |
| Co 17 -0.008212 -0.029587 -0.021371 0.037411 |
| Cr 18 0.118388 -0.014809 -0.045237 0.127598 |
| Co 19 0.019333 -0.032478 -0.043428 0.057572 |
| Ni 20 -0.144008 -0.090806 -0.152637 0.228653 |
| Fe 21 -0.033884 -0.011401 -0.052927 0.063870 |
| Co 22 -0.043015 -0.016193 -0.041166 0.061702 |
| Fe 23 0.014156 0.018266 -0.015000 0.027550 |
| Fe 24 0.002587 -0.037707 -0.049056 0.061928 |
| Cr 25 0.034577 -0.003557 -0.062344 0.071380 |
| Fe 26 -0.043810 -0.007303 -0.033858 0.055848 |
| Cr 27 0.026212 -0.013116 0.025147 0.038620 |
| Co 28 -0.041750 -0.030983 -0.001517 0.052012 |
| Cr 29 0.043412 -0.025769 0.007845 0.051090 |
| Ni 30 0.075194 -0.036351 -0.189431 0.207026 |
| Co 31 -0.009111 0.017848 -0.006010 0.020921 |
| Co 32 -0.042956 -0.033894 -0.094534 0.109228 |
| Ni 33 -0.056144 -0.043983 -0.012243 0.072364 |
| Co 34 -0.039282 -0.009978 0.012863 0.042521 |
| Cr 35 0.058714 0.045274 -0.030350 0.080113 |
| Cr 36 0.024569 -0.026644 -0.066666 0.075881 |
| Ni 37 -0.078517 0.017530 0.039611 0.089673 |
| Co 38 -0.007309 -0.014413 -0.012707 0.020558 |
| Cr 39 0.007360 -0.050944 0.007232 0.051979 |
| Cr 40 0.006310 -0.003168 -0.029991 0.030811 |
| Co 41 -0.057364 -0.032782 0.039921 0.077194 |
| Ni 42 0.059101 0.046680 0.001701 0.075332 |
| Fe 43 0.022162 0.019609 -0.007545 0.030538 |
| Co 44 0.040555 -0.061149 -0.004576 0.073518 |
| Ni 45 -0.014079 0.048358 0.054153 0.073954 |
| Cr 46 0.048420 0.004979 0.018690 0.052140 |
| Ni 47 -0.038041 -0.028318 -0.007058 0.047946 |
| Fe 48 -0.034997 -0.015037 -0.008121 0.038947 |
| Co 49 0.059685 -0.027880 0.032938 0.073651 |
| Cr 50 0.115153 -0.018020 -0.120960 0.167977 |
| Co 51 0.047699 0.011416 0.014332 0.051098 |
| Co 52 0.005927 0.040847 -0.019294 0.045561 |
| Cr 53 0.097185 -0.060872 -0.036130 0.120232 |
| Cr 54 -0.004878 0.075438 -0.006618 0.075885 |
| Cr 55 -0.029255 -0.070093 -0.030755 0.081943 |
| Co 56 0.011478 -0.048717 -0.012053 0.051481 |
| Ni 57 0.087759 0.024111 -0.049247 0.103481 |
| Ni 58 0.011598 -0.000813 -0.038471 0.040190 |
| Co 59 0.033132 0.019920 -0.034775 0.051998 |
| Fe 60 0.043481 -0.006131 -0.020004 0.048253 |
| Ni 61 -0.042499 0.027580 0.103192 0.114959 |
| Co 62 -0.014930 -0.039461 -0.002671 0.042275 |
| Ni 63 -0.006006 0.022266 -0.022442 0.032179 |
| Co 64 0.016434 0.013611 -0.041778 0.046912 |
| Co 65 0.006672 0.010749 -0.000623 0.012667 |
| Fe 66 0.013077 -0.028736 -0.051527 0.060430 |
| Fe 67 -0.073628 -0.013522 -0.030058 0.080669 |
| Co 68 0.003339 -0.031271 -0.047873 0.057278 |
| Co 69 0.006934 -0.018812 0.005496 0.020789 |
| Ni 70 0.011422 -0.002816 -0.000886 0.011798 |
| Ni 71 0.038648 -0.016827 -0.105592 0.113694 |
| Fe 72 0.018366 0.023274 -0.016017 0.033698 |
| Co 73 -0.033329 0.018149 0.010090 0.039268 |
| Co 74 0.001732 -0.055288 0.021992 0.059526 |
| Co 75 -0.033977 0.029027 0.043820 0.062588 |
| Co 76 -0.054291 0.008708 0.028374 0.061874 |
| Co 77 0.077359 0.045234 -0.021029 0.092048 |
| Ni 78 0.033311 0.058677 0.129253 0.145804 |
| Ni 79 -0.043337 -0.030251 0.013047 0.054438 |
| Fe 80 0.021236 -0.027087 -0.013260 0.036885 |
| Fe 81 0.028810 -0.020831 0.019928 0.040756 |
| Ni 82 -0.003406 -0.032212 -0.102596 0.107588 |
| Fe 83 -0.007800 0.012418 -0.010627 0.018110 |
| Cr 84 0.102180 -0.000915 -0.001177 0.102191 |
| Ni 85 0.094169 0.040434 -0.286465 0.304245 |
| Ni 86 0.045303 -0.080238 0.018356 0.093954 |
| Cr 87 -0.029353 -0.036044 0.025108 0.052831 |
| Fe 88 0.011174 0.029296 0.008744 0.032551 |
| Ni 89 0.011155 0.039985 0.004952 0.041806 |
| Ni 90 -0.030576 0.018711 0.000089 0.035847 |
| Cr 91 0.081220 -0.013119 -0.000641 0.082275 |
| Cr 92 0.020886 -0.021059 0.007547 0.030605 |
| Cr 93 0.025872 0.022288 0.032223 0.046952 |
| Ni 94 0.039132 0.028467 0.057875 0.075440 |
| Co 95 0.011443 0.020654 -0.012377 0.026660 |
| Co 96 -0.062162 0.051091 0.001038 0.080470 |
| Fe 97 -0.110507 -0.003641 -0.059531 0.125575 |
| Fe 98 -0.056128 -0.014507 0.031261 0.065864 |
| Ni 99 -0.014950 0.039434 0.190654 0.195263 |
| Cr 100 0.008236 -0.011839 -0.011802 0.018635 |
| Fe 101 0.017082 -0.012599 -0.002950 0.021429 |
| Ni 102 0.030359 0.070642 0.008477 0.077355 |
| Fe 103 -0.009173 -0.029792 0.012631 0.033634 |
| Co 104 -0.025854 -0.055356 0.030424 0.068252 |
| Ni 105 -0.002712 -0.021430 -0.041963 0.047196 |
| Ni 106 0.018343 0.001475 0.043952 0.047649 |
| Cr 107 0.072897 0.017574 -0.033480 0.082120 |
| Fe 108 -0.085770 -0.047147 -0.009061 0.098292 |
| Cr 109 -0.093662 0.049573 0.005216 0.106100 |
| Fe 110 0.053680 0.005879 0.013233 0.055598 |
| Fe 111 -0.025836 -0.038157 0.008707 0.046896 |
| Fe 112 0.042313 -0.002580 -0.021946 0.047736 |
| Cr 113 0.089192 0.003298 0.032457 0.094971 |
| Cr 114 -0.039081 -0.059984 -0.004053 0.071707 |
| Cr 115 -0.051144 0.065374 0.001045 0.083009 |
| Cr 116 -0.067062 -0.064562 0.024634 0.096293 |
| Ni 117 -0.003069 0.032389 0.095404 0.100799 |
| Fe 118 0.011004 -0.001751 0.011259 0.015840 |
| Cr 119 0.041947 0.072379 -0.007390 0.083982 |
| Fe 120 0.014200 0.070007 0.016545 0.073323 |
| Cr 121 0.030744 -0.017037 0.109760 0.115250 |
| Cr 122 -0.082221 0.054511 -0.041374 0.106975 |
| Fe 123 -0.065324 0.009842 0.013891 0.067506 |
| Ni 124 -0.074214 -0.012642 -0.068386 0.101706 |
| Fe 125 0.009293 0.075626 -0.014687 0.077597 |
| Fe 126 0.062306 0.027660 0.037935 0.078014 |
| Ni 127 0.074951 0.038220 -0.058743 0.102611 |
| Fe 128 -0.009684 0.037379 0.042931 0.057741 |
| Cr 129 -0.018139 -0.001128 0.032211 0.036985 |
| Co 130 0.012648 0.067322 0.055458 0.088135 |
| Co 131 -0.044512 0.064251 0.037534 0.086709 |
| Ni 132 0.014089 0.090899 0.105296 0.139816 |
| Fe 133 0.049197 -0.007884 0.017981 0.052970 |
| Ni 134 0.138137 0.031058 -0.007701 0.141795 |
| Co 135 0.008521 -0.008282 0.026991 0.029491 |
| Fe 136 -0.005521 0.001417 0.033552 0.034033 |
| Ni 137 0.069994 0.109207 0.148462 0.197145 |
| Fe 138 -0.043297 0.005370 0.040520 0.059543 |
| Co 139 -0.029513 -0.077785 -0.011152 0.083940 |
| Co 140 -0.008365 -0.007922 -0.004712 0.012447 |
| Co 141 0.026715 0.014372 0.012503 0.032811 |
| Ni 142 -0.059652 -0.064580 -0.008223 0.088299 |
| Cr 143 -0.071491 0.015675 -0.029774 0.079014 |
| Co 144 0.006659 -0.024181 0.036971 0.044676 |
| Fe 145 0.042808 -0.010932 0.047454 0.064837 |
| Cr 146 -0.071222 0.014154 0.052751 0.089753 |
| Cr 147 -0.029105 0.036732 0.025758 0.053477 |
| Co 148 0.016530 -0.010247 -0.027325 0.033539 |
| Fe 149 -0.042107 0.014137 0.043973 0.062502 |
| Ni 150 -0.036710 0.097822 0.133286 0.169357 |
| Cr 151 -0.068283 0.014755 0.068214 0.097639 |
| Ni 152 -0.082153 0.023099 -0.025728 0.089132 |
| Ni 153 0.046001 0.047393 0.070101 0.096314 |
| Co 154 0.016608 0.011569 -0.001439 0.020291 |
| Ni 155 -0.015040 0.045839 0.095237 0.106760 |
| Fe 156 -0.064750 0.033277 0.012210 0.073817 |
| Fe 157 -0.026140 0.026654 0.005706 0.037767 |
| Cr 158 -0.095536 0.001085 0.057158 0.111334 |
| Cr 159 -0.037793 -0.022956 -0.007818 0.044905 |
| Co 160 0.039180 -0.013649 -0.060567 0.073415 |
| Fe 161 0.044393 0.019669 0.003622 0.048690 |
| Co 162 0.019729 0.071915 0.037866 0.083635 |
| Ni 163 0.031212 0.012953 0.004922 0.034150 |
| Ni 164 0.004100 0.040729 -0.098218 0.106407 |
| Ni 165 0.007431 0.000436 -0.021566 0.022815 |
| Cr 166 -0.029020 0.009694 0.044445 0.053958 |
| Fe 167 0.013771 0.021687 0.019325 0.032147 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| OPT 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -328.802 dE = 2.295383e+01 dH = 1.036889e+01 |
| 1 E = -312.76 dE = 1.604197e+01 dH = 6.191709e+00 |
| 2 E = -310.534 dE = 2.226411e+00 dH = 7.107632e+00 |
| 3 E = -324.805 dE = 1.427091e+01 dH = 3.451002e+00 |
| 4 E = -326.512 dE = 1.707045e+00 dH = 2.475398e+00 |
| 5 E = -321.975 dE = 4.536827e+00 dH = 9.285396e-01 |
| 6 E = -320.166 dE = 1.808788e+00 dH = 6.215864e-01 |
| 7 E = -317.611 dE = 2.555048e+00 dH = 4.363387e-01 |
| 8 E = -315.621 dE = 1.989851e+00 dH = 3.121612e-01 |
| 9 E = -314.287 dE = 1.334157e+00 dH = 2.614197e-01 |
| 10 E = -311.139 dE = 3.148381e+00 dH = 2.101015e-01 |
| 11 E = -306.992 dE = 4.146181e+00 dH = 2.012909e-01 |
| 12 E = -302.959 dE = 4.033515e+00 dH = 1.751364e-01 |
| 13 E = -299.868 dE = 3.090941e+00 dH = 9.392049e-02 |
| 14 E = -298.279 dE = 1.588575e+00 dH = 8.006689e-02 |
| 15 E = -297.107 dE = 1.172179e+00 dH = 5.977640e-02 |
| 16 E = -295.854 dE = 1.252944e+00 dH = 2.801419e-02 |
| 17 E = -295.08 dE = 7.746305e-01 dH = 2.044990e-02 |
| 18 E = -294.254 dE = 8.258000e-01 dH = 1.460772e-02 |
| 19 E = -293.389 dE = 8.647259e-01 dH = 1.372353e-02 |
| 20 E = -292.072 dE = 1.316784e+00 dH = 1.329837e-02 |
| 21 E = -290.823 dE = 1.249690e+00 dH = 1.067753e-02 |
| 22 E = -290.342 dE = 4.802366e-01 dH = 8.211194e-03 |
| 23 E = -290.315 dE = 2.711981e-02 dH = 8.056994e-03 |
| 24 E = -290.362 dE = 4.722983e-02 dH = 7.859291e-03 |
| 25 E = -290.4 dE = 3.743011e-02 dH = 4.555376e-03 |
| 26 E = -290.417 dE = 1.764711e-02 dH = 3.744536e-03 |
| 27 E = -290.463 dE = 4.543653e-02 dH = 3.637090e-03 |
| 28 E = -290.431 dE = 3.212763e-02 dH = 3.577146e-03 |
| 29 E = -290.457 dE = 2.664912e-02 dH = 3.342508e-03 |
| 30 E = -290.459 dE = 2.010393e-03 dH = 3.216215e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.108063 0.010876 -0.054854 0.121676 |
| Fe 1 -0.036910 -0.024317 -0.001228 0.044218 |
| Co 2 -0.033156 -0.001118 0.053552 0.062995 |
| Co 3 0.008716 -0.055307 0.072190 0.091358 |
| Ni 4 -0.013043 -0.047109 0.078470 0.092450 |
| Fe 5 -0.035246 -0.050010 -0.007949 0.061696 |
| Ni 6 -0.134073 -0.070591 0.015027 0.152265 |
| Cr 7 -0.003276 0.041463 -0.015263 0.044304 |
| Cr 8 0.073145 0.036649 0.035002 0.088986 |
| Ni 9 0.028622 -0.008062 0.044245 0.053309 |
| Fe 10 -0.007903 -0.001771 0.017699 0.019464 |
| Cr 11 0.005212 -0.008380 0.025622 0.027457 |
| Cr 12 -0.018601 0.031766 -0.002352 0.036887 |
| Fe 13 -0.048212 -0.116412 -0.015792 0.126986 |
| Co 14 -0.030003 -0.051717 -0.083657 0.102827 |
| Cr 15 0.081018 -0.022857 -0.099654 0.130451 |
| Cr 16 -0.063681 -0.024522 -0.027788 0.073680 |
| Co 17 -0.010963 -0.010736 0.001449 0.015413 |
| Cr 18 0.096655 -0.020270 -0.062960 0.117119 |
| Co 19 0.020947 -0.017024 -0.028978 0.039602 |
| Ni 20 -0.149306 -0.080683 -0.103753 0.198914 |
| Fe 21 -0.031681 -0.035137 -0.037740 0.060519 |
| Co 22 -0.034715 -0.002284 -0.000039 0.034790 |
| Fe 23 0.034101 0.001942 -0.009850 0.035548 |
| Fe 24 -0.003710 -0.008783 -0.089899 0.090403 |
| Cr 25 -0.001219 0.028823 0.018606 0.034328 |
| Fe 26 -0.046576 -0.027861 -0.043455 0.069526 |
| Cr 27 0.008200 -0.017372 -0.035065 0.039982 |
| Co 28 -0.035147 -0.037017 0.028677 0.058549 |
| Cr 29 0.015299 -0.011882 -0.010230 0.021907 |
| Ni 30 -0.031955 -0.135457 -0.099213 0.170918 |
| Co 31 -0.023953 0.031425 -0.004367 0.039754 |
| Co 32 -0.039590 -0.054061 -0.063371 0.092226 |
| Ni 33 -0.044538 0.026055 -0.005011 0.051842 |
| Co 34 -0.027141 -0.013951 0.046158 0.055334 |
| Cr 35 0.035398 -0.004069 -0.041602 0.054775 |
| Cr 36 0.054021 -0.031031 -0.097608 0.115795 |
| Ni 37 -0.084630 0.041184 -0.002533 0.094153 |
| Co 38 -0.016574 -0.009683 -0.043585 0.047625 |
| Cr 39 -0.034437 -0.090206 -0.050308 0.108876 |
| Cr 40 -0.037631 0.104988 0.001352 0.111537 |
| Co 41 -0.069622 -0.021332 0.029226 0.078462 |
| Ni 42 0.009666 -0.050636 -0.020370 0.055429 |
| Fe 43 0.016436 0.002825 0.079416 0.081148 |
| Co 44 -0.019188 -0.072524 0.027167 0.079786 |
| Ni 45 0.018961 0.172834 0.092944 0.197155 |
| Cr 46 0.032126 -0.019765 -0.067257 0.077112 |
| Ni 47 -0.066429 -0.114474 -0.032033 0.136173 |
| Fe 48 -0.031685 0.031911 -0.004166 0.045162 |
| Co 49 0.048127 -0.025589 0.010662 0.055540 |
| Cr 50 0.171221 -0.034398 -0.146494 0.227949 |
| Co 51 0.044733 0.000002 -0.025291 0.051388 |
| Co 52 -0.007055 0.030794 -0.024398 0.039916 |
| Cr 53 0.079031 -0.103255 -0.036479 0.135049 |
| Cr 54 -0.031362 0.071167 0.002796 0.077821 |
| Cr 55 -0.072761 -0.060423 -0.099074 0.136970 |
| Co 56 0.023341 -0.056439 -0.044578 0.075614 |
| Ni 57 0.170722 0.043304 0.047877 0.182520 |
| Ni 58 -0.010048 -0.018360 0.029865 0.036468 |
| Co 59 0.025232 0.000462 -0.028191 0.037836 |
| Fe 60 0.033836 -0.007841 -0.017581 0.038929 |
| Ni 61 -0.021984 0.049296 0.068269 0.087029 |
| Co 62 -0.024601 -0.054984 0.017488 0.062724 |
| Ni 63 0.010493 0.019703 -0.008605 0.023924 |
| Co 64 0.000454 0.002590 -0.085460 0.085500 |
| Co 65 0.035301 0.002213 -0.081360 0.088716 |
| Fe 66 0.034874 -0.013048 -0.020396 0.042455 |
| Fe 67 -0.101619 -0.040238 -0.016011 0.110462 |
| Co 68 -0.057132 0.031306 -0.031436 0.072335 |
| Co 69 -0.008218 -0.032710 -0.003340 0.033892 |
| Ni 70 -0.004811 -0.019187 -0.000249 0.019783 |
| Ni 71 0.014382 -0.006321 0.056773 0.058907 |
| Fe 72 0.035682 0.001272 -0.014417 0.038505 |
| Co 73 -0.061824 0.019525 0.001532 0.064852 |
| Co 74 0.015074 -0.080660 0.034233 0.088911 |
| Co 75 -0.030516 0.000891 0.011343 0.032568 |
| Co 76 -0.052594 0.030178 0.003121 0.060717 |
| Co 77 0.027107 0.067532 -0.007867 0.073193 |
| Ni 78 0.052817 -0.018892 -0.064593 0.085550 |
| Ni 79 0.042615 0.104936 0.022055 0.115386 |
| Fe 80 -0.001382 -0.035777 -0.030917 0.047305 |
| Fe 81 0.034024 -0.003586 0.046487 0.057719 |
| Ni 82 0.050962 -0.052893 -0.015925 0.075156 |
| Fe 83 -0.039720 0.031696 -0.011862 0.052182 |
| Cr 84 0.085769 0.052156 -0.046541 0.110647 |
| Ni 85 0.109759 0.284632 0.119029 0.327460 |
| Ni 86 -0.004031 -0.277415 0.025907 0.278652 |
| Cr 87 -0.045793 0.014316 -0.017924 0.051217 |
| Fe 88 0.000823 0.039303 0.054645 0.067316 |
| Ni 89 0.076779 0.016590 0.036902 0.086787 |
| Ni 90 -0.048033 -0.050469 -0.049514 0.085474 |
| Cr 91 0.020744 0.068438 -0.002143 0.071545 |
| Cr 92 -0.025374 -0.020669 -0.136896 0.140753 |
| Cr 93 0.113561 0.066814 0.039617 0.137585 |
| Ni 94 0.036964 0.004117 0.052990 0.064740 |
| Co 95 0.020630 0.072328 0.001262 0.075223 |
| Co 96 -0.065188 -0.004390 0.017884 0.067740 |
| Fe 97 -0.083242 -0.039294 -0.011740 0.092796 |
| Fe 98 -0.037903 -0.004021 0.060834 0.071788 |
| Ni 99 -0.052709 -0.079006 -0.066039 0.115678 |
| Cr 100 0.020450 0.024438 -0.059480 0.067479 |
| Fe 101 0.000521 -0.039290 -0.005354 0.039656 |
| Ni 102 0.036029 0.073298 -0.004349 0.081790 |
| Fe 103 -0.006270 -0.025822 -0.017184 0.031644 |
| Co 104 -0.019509 -0.041182 0.032529 0.055988 |
| Ni 105 -0.022549 -0.045103 -0.059025 0.077632 |
| Ni 106 0.015460 0.001866 0.084541 0.085963 |
| Cr 107 0.001748 0.112262 0.070663 0.132661 |
| Fe 108 -0.074050 -0.059217 0.016932 0.096316 |
| Cr 109 0.024767 -0.009825 -0.053953 0.060174 |
| Fe 110 0.050676 0.068333 0.024453 0.088518 |
| Fe 111 0.044665 -0.025692 0.032680 0.061016 |
| Fe 112 0.047321 -0.005580 0.000376 0.047650 |
| Cr 113 0.074590 -0.016424 0.090382 0.118332 |
| Cr 114 0.000490 0.002293 -0.069011 0.069051 |
| Cr 115 -0.105939 0.080484 0.006114 0.133184 |
| Cr 116 -0.083324 -0.099055 0.113050 0.171858 |
| Ni 117 0.011157 0.016588 0.028371 0.034707 |
| Fe 118 0.008884 0.016229 -0.006944 0.019761 |
| Cr 119 0.030621 0.081768 -0.041469 0.096661 |
| Fe 120 0.049139 0.063866 -0.022919 0.083778 |
| Cr 121 0.099246 -0.092671 0.034621 0.140129 |
| Cr 122 -0.141219 0.102204 -0.025449 0.176170 |
| Fe 123 -0.143954 -0.035381 -0.042827 0.154301 |
| Ni 124 -0.105200 -0.042465 -0.074307 0.135617 |
| Fe 125 0.031555 0.085231 -0.024133 0.094035 |
| Fe 126 0.087914 0.048648 0.046115 0.110553 |
| Ni 127 -0.027658 -0.046550 -0.128867 0.139781 |
| Fe 128 0.026985 0.046253 0.071699 0.089489 |
| Cr 129 0.010924 0.011317 0.029547 0.033473 |
| Co 130 -0.039011 0.069453 0.013140 0.080736 |
| Co 131 -0.012332 0.027637 -0.011086 0.032230 |
| Ni 132 0.028250 0.046071 0.031779 0.062694 |
| Fe 133 0.080268 -0.035325 -0.012102 0.088528 |
| Ni 134 0.127340 0.077940 0.055578 0.159308 |
| Co 135 -0.010896 -0.035531 0.015136 0.040128 |
| Fe 136 0.028617 0.003807 -0.008059 0.029973 |
| Ni 137 0.053373 0.095383 0.100964 0.148796 |
| Fe 138 -0.028329 0.021478 0.063588 0.072851 |
| Co 139 -0.000475 -0.061320 0.023871 0.065804 |
| Co 140 -0.020005 0.031812 0.005036 0.037915 |
| Co 141 0.030902 0.025065 -0.031209 0.050568 |
| Ni 142 -0.019174 -0.021651 -0.020050 0.035191 |
| Cr 143 -0.031015 -0.006288 0.055524 0.063909 |
| Co 144 -0.053099 0.004566 0.096791 0.110493 |
| Fe 145 0.029618 0.010032 0.040766 0.051379 |
| Cr 146 -0.047478 -0.029585 0.046560 0.072782 |
| Cr 147 -0.003870 0.024749 0.015330 0.029368 |
| Co 148 0.049666 0.009968 0.038617 0.063697 |
| Fe 149 -0.076311 -0.003550 0.042861 0.087596 |
| Ni 150 -0.010982 0.113430 0.044846 0.122467 |
| Cr 151 -0.062013 -0.037788 0.017908 0.074795 |
| Ni 152 -0.183769 0.008411 -0.048837 0.190334 |
| Ni 153 -0.099354 -0.127488 -0.016152 0.162436 |
| Co 154 0.017906 0.029046 0.009736 0.035484 |
| Ni 155 -0.019738 0.055972 0.004853 0.059548 |
| Fe 156 -0.049236 -0.001531 0.023054 0.054387 |
| Fe 157 -0.015838 0.001424 -0.033428 0.037017 |
| Cr 158 -0.046260 0.062670 0.050396 0.092775 |
| Cr 159 -0.020455 -0.048292 -0.047621 0.070840 |
| Co 160 0.027044 0.021594 -0.060490 0.069690 |
| Fe 161 0.050947 -0.012764 0.019629 0.056070 |
| Co 162 0.025806 0.139898 0.081491 0.163946 |
| Ni 163 -0.020639 -0.137439 -0.057953 0.150579 |
| Ni 164 0.201503 0.230807 0.082348 0.317264 |
| Ni 165 0.124980 0.064744 -0.002256 0.140773 |
| Cr 166 -0.016149 -0.038936 0.120847 0.127988 |
| Fe 167 0.004528 0.061746 0.044969 0.076520 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| OPT 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -291.975 dE = 6.503540e+00 dH = 3.335890e-01 |
| 1 E = -293.663 dE = 1.688363e+00 dH = 1.923706e+00 |
| 2 E = -295.766 dE = 2.102456e+00 dH = 3.839495e-01 |
| 3 E = -295.573 dE = 1.929226e-01 dH = 1.101124e-01 |
| 4 E = -295.123 dE = 4.493850e-01 dH = 6.343802e-02 |
| 5 E = -294.566 dE = 5.568499e-01 dH = 4.832592e-02 |
| 6 E = -293.584 dE = 9.824774e-01 dH = 4.118774e-02 |
| 7 E = -292.867 dE = 7.170407e-01 dH = 3.258452e-02 |
| 8 E = -292.47 dE = 3.972087e-01 dH = 2.766183e-02 |
| 9 E = -291.866 dE = 6.041520e-01 dH = 1.775693e-02 |
| 10 E = -291.549 dE = 3.166004e-01 dH = 1.580058e-02 |
| 11 E = -291.313 dE = 2.360939e-01 dH = 8.041862e-03 |
| 12 E = -291.142 dE = 1.706362e-01 dH = 5.700472e-03 |
| 13 E = -290.949 dE = 1.928045e-01 dH = 3.557362e-03 |
| 14 E = -290.722 dE = 2.277899e-01 dH = 3.043310e-03 |
| 15 E = -290.532 dE = 1.893815e-01 dH = 1.764076e-03 |
| 16 E = -290.344 dE = 1.879094e-01 dH = 1.379512e-03 |
| 17 E = -290.126 dE = 2.183042e-01 dH = 1.219414e-03 |
| 18 E = -290 dE = 1.257207e-01 dH = 8.066877e-04 |
| 19 E = -289.951 dE = 4.952265e-02 dH = 9.440761e-04 |
| 20 E = -289.928 dE = 2.306179e-02 dH = 7.167646e-04 |
| 21 E = -289.917 dE = 1.068855e-02 dH = 5.474367e-04 |
| 22 E = -289.932 dE = 1.530150e-02 dH = 4.888949e-04 |
| 23 E = -289.917 dE = 1.518432e-02 dH = 3.765466e-04 |
| 24 E = -289.918 dE = 1.317938e-03 dH = 4.573899e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.089120 -0.000010 -0.055241 0.104852 |
| Fe 1 -0.012708 0.016270 -0.009958 0.022921 |
| Co 2 -0.021176 -0.011074 0.044198 0.050244 |
| Co 3 0.022772 -0.038383 0.061539 0.076018 |
| Ni 4 -0.069275 -0.083872 0.037016 0.114908 |
| Fe 5 -0.031026 -0.053437 -0.017349 0.064180 |
| Ni 6 -0.081244 -0.075488 -0.009529 0.111309 |
| Cr 7 -0.015959 0.043985 0.009102 0.047667 |
| Cr 8 0.035792 0.041693 0.049647 0.074055 |
| Ni 9 -0.077798 -0.087138 -0.057414 0.130161 |
| Fe 10 0.036015 0.003655 0.013607 0.038673 |
| Cr 11 -0.017174 0.003418 0.001832 0.017607 |
| Cr 12 -0.025744 -0.011619 -0.026714 0.038877 |
| Fe 13 -0.046853 -0.075004 -0.038672 0.096521 |
| Co 14 -0.012036 -0.048299 -0.074254 0.089394 |
| Cr 15 0.013160 -0.056006 -0.083779 0.101631 |
| Cr 16 -0.076865 -0.012845 -0.066183 0.102242 |
| Co 17 -0.006731 -0.014579 -0.000386 0.016063 |
| Cr 18 0.064281 0.009836 -0.035057 0.073876 |
| Co 19 -0.001543 -0.018341 -0.001298 0.018451 |
| Ni 20 -0.058993 -0.038161 -0.036143 0.079011 |
| Fe 21 -0.000976 -0.032650 -0.014088 0.035573 |
| Co 22 -0.009362 -0.022305 -0.022378 0.032953 |
| Fe 23 0.036152 -0.004479 0.010177 0.037823 |
| Fe 24 0.001248 -0.018997 -0.061600 0.064475 |
| Cr 25 -0.049100 0.034616 0.015730 0.062101 |
| Fe 26 -0.043188 -0.027496 -0.036489 0.062870 |
| Cr 27 -0.021028 -0.021472 -0.058340 0.065627 |
| Co 28 -0.029001 -0.011338 0.026889 0.041141 |
| Cr 29 -0.024140 -0.035184 0.048001 0.064224 |
| Ni 30 -0.023391 -0.082996 -0.064140 0.107469 |
| Co 31 -0.033364 -0.001973 -0.029398 0.044512 |
| Co 32 -0.044356 -0.024268 -0.015873 0.052994 |
| Ni 33 -0.053762 0.030739 0.008689 0.062536 |
| Co 34 -0.012896 -0.007373 0.024968 0.029053 |
| Cr 35 0.040807 -0.015367 -0.028246 0.051954 |
| Cr 36 0.092154 -0.066504 -0.084721 0.141749 |
| Ni 37 0.001501 0.068428 0.027759 0.073859 |
| Co 38 -0.026590 -0.013754 -0.031617 0.043541 |
| Cr 39 -0.047116 -0.058131 -0.051665 0.090931 |
| Cr 40 -0.062984 0.087626 0.023539 0.110451 |
| Co 41 -0.048333 -0.018232 0.032243 0.060894 |
| Ni 42 0.027853 -0.019792 -0.049144 0.059855 |
| Fe 43 0.013642 -0.005701 0.043784 0.046213 |
| Co 44 -0.012956 -0.024296 0.012788 0.030359 |
| Ni 45 0.013888 0.114605 0.101312 0.153595 |
| Cr 46 -0.039369 -0.040719 -0.080706 0.098597 |
| Ni 47 -0.026784 -0.055927 0.023832 0.066431 |
| Fe 48 -0.043872 -0.011068 -0.064775 0.079013 |
| Co 49 0.049662 -0.045538 0.013839 0.068786 |
| Cr 50 0.227802 0.004434 -0.072907 0.239226 |
| Co 51 0.021400 0.012815 -0.026438 0.036348 |
| Co 52 0.006936 -0.011800 -0.017255 0.022025 |
| Cr 53 0.035077 -0.111673 -0.046063 0.125790 |
| Cr 54 -0.020778 0.019725 -0.039372 0.048692 |
| Cr 55 -0.121022 0.017035 -0.101640 0.158957 |
| Co 56 0.016668 -0.056168 -0.040821 0.071408 |
| Ni 57 0.141031 0.019784 0.060136 0.154588 |
| Ni 58 -0.005563 -0.010547 0.020932 0.024090 |
| Co 59 0.011557 -0.018310 -0.029460 0.036561 |
| Fe 60 0.013445 -0.015855 -0.014428 0.025305 |
| Ni 61 -0.005957 0.052765 0.036789 0.064600 |
| Co 62 -0.041216 -0.047678 0.002107 0.063059 |
| Ni 63 -0.019529 -0.025122 -0.028421 0.042665 |
| Co 64 0.003334 -0.017816 -0.049063 0.052304 |
| Co 65 0.016668 -0.017952 -0.060855 0.065601 |
| Fe 66 0.002085 -0.008944 0.001454 0.009298 |
| Fe 67 -0.080739 -0.031970 0.002805 0.086883 |
| Co 68 -0.057848 0.042763 -0.006866 0.072265 |
| Co 69 -0.016288 -0.025813 -0.006978 0.031310 |
| Ni 70 -0.018136 0.009279 0.010599 0.022964 |
| Ni 71 0.000376 0.007480 0.027705 0.028699 |
| Fe 72 0.014369 -0.020325 -0.041556 0.048441 |
| Co 73 -0.078094 0.006289 -0.021915 0.081354 |
| Co 74 -0.002020 -0.059622 0.027907 0.065860 |
| Co 75 -0.011160 -0.017530 0.004253 0.021211 |
| Co 76 -0.008938 0.003421 0.003557 0.010210 |
| Co 77 0.009193 0.047853 -0.005125 0.048996 |
| Ni 78 -0.013870 -0.054869 -0.075131 0.094062 |
| Ni 79 0.059500 0.126903 0.047414 0.147962 |
| Fe 80 -0.034391 -0.024401 -0.003682 0.042329 |
| Fe 81 -0.027091 0.015915 0.019167 0.036805 |
| Ni 82 0.015978 -0.032421 -0.021442 0.042026 |
| Fe 83 -0.064122 0.029427 0.014631 0.072053 |
| Cr 84 0.057956 0.060506 -0.020255 0.086198 |
| Ni 85 0.033452 0.047717 0.059421 0.083227 |
| Ni 86 -0.039869 -0.091077 0.030880 0.104106 |
| Cr 87 -0.044930 0.024489 -0.032528 0.060634 |
| Fe 88 -0.020435 0.026867 0.044631 0.055958 |
| Ni 89 0.005962 0.021160 0.014539 0.026356 |
| Ni 90 -0.031035 0.051655 -0.033875 0.069130 |
| Cr 91 0.034848 0.051027 -0.045105 0.076502 |
| Cr 92 -0.037931 0.008852 -0.038203 0.054558 |
| Cr 93 0.108130 0.055632 -0.049738 0.131381 |
| Ni 94 0.050801 0.018357 0.028993 0.061305 |
| Co 95 0.001723 0.046039 0.022010 0.051059 |
| Co 96 -0.056384 -0.011473 0.002743 0.057604 |
| Fe 97 -0.055649 0.000558 -0.013781 0.057333 |
| Fe 98 -0.010884 0.000862 0.025592 0.027823 |
| Ni 99 -0.008944 -0.087245 -0.064002 0.108572 |
| Cr 100 0.040684 0.000747 0.007988 0.041468 |
| Fe 101 0.003254 -0.018329 -0.016607 0.024946 |
| Ni 102 0.028622 0.047860 -0.003527 0.055877 |
| Fe 103 -0.015524 -0.030901 0.007327 0.035349 |
| Co 104 -0.024207 0.003654 0.015660 0.029061 |
| Ni 105 -0.023791 0.017344 -0.020781 0.036037 |
| Ni 106 0.013515 0.020873 0.051432 0.057128 |
| Cr 107 0.000576 0.040170 0.036963 0.054591 |
| Fe 108 -0.057514 -0.011604 0.018903 0.061642 |
| Cr 109 0.034506 0.039767 -0.029246 0.060228 |
| Fe 110 0.001449 0.034144 0.026723 0.043382 |
| Fe 111 0.002137 -0.015007 0.015897 0.021965 |
| Fe 112 0.040821 -0.000523 -0.004803 0.041106 |
| Cr 113 0.108938 0.014842 0.073091 0.132023 |
| Cr 114 0.092528 0.077857 0.000537 0.120927 |
| Cr 115 -0.140285 0.053684 0.034539 0.154126 |
| Cr 116 -0.094088 -0.089480 0.062328 0.144028 |
| Ni 117 -0.026853 0.004847 -0.010215 0.029136 |
| Fe 118 -0.022642 0.005981 0.014448 0.027517 |
| Cr 119 0.006166 0.064817 -0.032987 0.072989 |
| Fe 120 0.061182 0.073847 0.008885 0.096310 |
| Cr 121 0.055931 -0.126837 -0.045082 0.145768 |
| Cr 122 -0.023194 0.017684 0.071915 0.077604 |
| Fe 123 -0.091664 -0.015312 -0.011782 0.093678 |
| Ni 124 -0.047384 -0.010181 -0.033120 0.058701 |
| Fe 125 0.035596 0.044188 -0.031761 0.065026 |
| Fe 126 0.090220 0.035645 0.030122 0.101575 |
| Ni 127 -0.007044 -0.043781 -0.094136 0.104058 |
| Fe 128 0.049205 0.013074 0.028977 0.058581 |
| Cr 129 0.006936 0.053210 0.073803 0.091249 |
| Co 130 -0.031641 0.034141 0.003616 0.046688 |
| Co 131 0.013976 0.016090 0.004886 0.021865 |
| Ni 132 0.001742 -0.003525 0.011482 0.012136 |
| Fe 133 0.077198 -0.018413 -0.021459 0.082213 |
| Ni 134 0.070488 0.068576 0.061116 0.115787 |
| Co 135 0.003465 -0.029964 -0.011676 0.032345 |
| Fe 136 0.043144 0.022132 -0.015209 0.050818 |
| Ni 137 0.056337 0.074466 0.100661 0.137301 |
| Fe 138 -0.003594 0.015944 0.053853 0.056278 |
| Co 139 -0.002318 -0.044503 0.017872 0.048014 |
| Co 140 -0.019611 0.043469 0.006651 0.048150 |
| Co 141 0.001334 0.025317 -0.051250 0.057178 |
| Ni 142 -0.036183 -0.012596 -0.018799 0.042676 |
| Cr 143 0.023675 0.000633 0.042133 0.048333 |
| Co 144 -0.052070 0.009931 0.082235 0.097839 |
| Fe 145 0.012348 0.010615 0.028705 0.033002 |
| Cr 146 -0.048491 -0.066155 0.021352 0.084757 |
| Cr 147 0.012511 -0.039579 -0.003041 0.041621 |
| Co 148 0.037241 0.047824 0.060387 0.085560 |
| Fe 149 -0.066321 -0.009528 0.033955 0.075115 |
| Ni 150 0.082746 0.132351 0.037403 0.160508 |
| Cr 151 -0.054899 -0.031192 0.029721 0.069787 |
| Ni 152 -0.122729 -0.066299 -0.048806 0.147784 |
| Ni 153 -0.072515 -0.072333 -0.014543 0.103450 |
| Co 154 0.010465 0.028638 0.017267 0.035040 |
| Ni 155 -0.023571 0.052451 -0.024754 0.062606 |
| Fe 156 -0.013527 -0.012515 0.000772 0.018444 |
| Fe 157 -0.029019 -0.020072 -0.013229 0.037683 |
| Cr 158 0.006407 0.075814 -0.004566 0.076221 |
| Cr 159 -0.011829 -0.022487 -0.015410 0.029716 |
| Co 160 0.019428 0.023948 -0.040077 0.050568 |
| Fe 161 0.051087 0.010513 0.029770 0.060056 |
| Co 162 0.036073 0.087169 0.070040 0.117496 |
| Ni 163 -0.031318 -0.026205 -0.010400 0.042139 |
| Ni 164 0.134171 0.091347 0.062176 0.173817 |
| Ni 165 0.091650 0.113463 -0.019363 0.147134 |
| Cr 166 -0.020780 -0.008538 0.091365 0.094087 |
| Fe 167 -0.006430 0.068811 0.038530 0.079125 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| OPT 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -319.19 dE = 3.883759e+01 dH = 1.393590e+00 |
| 1 E = -329.163 dE = 9.973046e+00 dH = 4.913551e+00 |
| 2 E = -335.183 dE = 6.020034e+00 dH = 2.258589e+00 |
| 3 E = -334.894 dE = 2.892456e-01 dH = 1.204213e+00 |
| 4 E = -332.721 dE = 2.172950e+00 dH = 7.066401e-01 |
| 5 E = -330.996 dE = 1.725346e+00 dH = 3.853168e-01 |
| 6 E = -328.508 dE = 2.488165e+00 dH = 2.751114e-01 |
| 7 E = -322.987 dE = 5.520924e+00 dH = 3.056913e-01 |
| 8 E = -316.451 dE = 6.535996e+00 dH = 4.334454e-01 |
| 9 E = -312.009 dE = 4.442159e+00 dH = 2.771299e-01 |
| 10 E = -308.823 dE = 3.185692e+00 dH = 2.392235e-01 |
| 11 E = -306.524 dE = 2.298884e+00 dH = 1.909905e-01 |
| 12 E = -304.592 dE = 1.931691e+00 dH = 1.017455e-01 |
| 13 E = -302.528 dE = 2.063924e+00 dH = 6.197541e-02 |
| 14 E = -301.539 dE = 9.894556e-01 dH = 6.495654e-02 |
| 15 E = -300.229 dE = 1.309413e+00 dH = 4.288042e-02 |
| 16 E = -296.51 dE = 3.719586e+00 dH = 3.713307e-02 |
| 17 E = -293.256 dE = 3.254314e+00 dH = 5.112467e-02 |
| 18 E = -290.997 dE = 2.258802e+00 dH = 2.758022e-02 |
| 19 E = -290.169 dE = 8.282886e-01 dH = 2.199603e-02 |
| 20 E = -289.261 dE = 9.074461e-01 dH = 1.623857e-02 |
| 21 E = -288.795 dE = 4.660104e-01 dH = 1.643056e-02 |
| 22 E = -288.885 dE = 9.030840e-02 dH = 1.109472e-02 |
| 23 E = -288.584 dE = 3.016918e-01 dH = 9.222817e-03 |
| 24 E = -288.894 dE = 3.105666e-01 dH = 6.718178e-03 |
| 25 E = -289.057 dE = 1.630366e-01 dH = 7.481943e-03 |
| 26 E = -289.182 dE = 1.247276e-01 dH = 6.223341e-03 |
| 27 E = -289.204 dE = 2.226074e-02 dH = 4.569080e-03 |
| 28 E = -289.34 dE = 1.353835e-01 dH = 7.420598e-03 |
| 29 E = -289.34 dE = 3.719143e-04 dH = 6.783095e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.063411 0.004805 -0.008270 0.064128 |
| Fe 1 0.032327 0.055247 -0.031125 0.071176 |
| Co 2 0.012149 -0.002203 -0.027854 0.030468 |
| Co 3 -0.015895 0.006944 0.018431 0.025310 |
| Ni 4 -0.065515 -0.024804 -0.020191 0.072905 |
| Fe 5 -0.030051 0.006202 -0.044305 0.053893 |
| Ni 6 -0.111622 -0.122427 -0.057605 0.175403 |
| Cr 7 -0.030021 0.030492 0.026240 0.050196 |
| Cr 8 0.081263 0.002698 -0.028109 0.086029 |
| Ni 9 0.004127 -0.122240 -0.057205 0.135026 |
| Fe 10 0.029460 -0.046738 -0.021603 0.059321 |
| Cr 11 -0.100910 -0.022791 -0.049948 0.114878 |
| Cr 12 -0.032280 -0.152414 -0.064631 0.168669 |
| Fe 13 -0.077146 -0.003196 -0.087344 0.116579 |
| Co 14 0.032530 -0.020561 -0.021608 0.044135 |
| Cr 15 0.031369 -0.029806 -0.009160 0.044230 |
| Cr 16 -0.025978 -0.016914 -0.056231 0.064209 |
| Co 17 -0.023807 -0.044055 0.001102 0.050089 |
| Cr 18 -0.074486 0.007970 0.006793 0.075219 |
| Co 19 0.004470 -0.044168 -0.001401 0.044416 |
| Ni 20 -0.012441 -0.008613 -0.017263 0.022956 |
| Fe 21 0.031744 -0.017388 0.031824 0.048195 |
| Co 22 0.009384 -0.021411 -0.006990 0.024400 |
| Fe 23 0.022205 -0.072737 0.007417 0.076411 |
| Fe 24 0.040423 0.001004 0.005588 0.040820 |
| Cr 25 -0.111578 0.033726 0.026452 0.119528 |
| Fe 26 0.037729 -0.045705 -0.014560 0.061028 |
| Cr 27 -0.076164 -0.021037 -0.057185 0.097538 |
| Co 28 0.027251 -0.021697 0.010566 0.036401 |
| Cr 29 -0.068389 -0.048254 -0.065178 0.106083 |
| Ni 30 -0.000321 0.013636 0.074227 0.075470 |
| Co 31 -0.032623 -0.052399 -0.052111 0.080780 |
| Co 32 -0.022881 0.041244 0.024691 0.053238 |
| Ni 33 -0.124537 -0.007065 0.002717 0.124767 |
| Co 34 0.019571 0.043571 0.001236 0.047781 |
| Cr 35 0.019487 -0.091320 -0.023350 0.096251 |
| Cr 36 0.089839 0.083647 -0.005797 0.122888 |
| Ni 37 0.112112 -0.020567 -0.047666 0.123549 |
| Co 38 -0.018639 0.017352 -0.025068 0.035734 |
| Cr 39 -0.039893 0.013979 0.016568 0.045403 |
| Cr 40 -0.078851 -0.023694 0.003678 0.082416 |
| Co 41 0.005579 -0.022217 0.043603 0.049254 |
| Ni 42 0.143857 0.073737 -0.054187 0.170494 |
| Fe 43 -0.063197 -0.057161 -0.079015 0.116210 |
| Co 44 -0.036760 0.047048 0.000140 0.059706 |
| Ni 45 -0.044850 -0.006221 -0.016982 0.048359 |
| Cr 46 -0.073616 -0.015977 -0.017685 0.077378 |
| Ni 47 -0.102952 -0.017381 -0.030321 0.108723 |
| Fe 48 -0.010775 -0.047695 -0.093792 0.105772 |
| Co 49 0.057607 0.053400 0.033940 0.085569 |
| Cr 50 -0.169236 -0.122603 -0.087125 0.226414 |
| Co 51 -0.042580 -0.008754 0.019220 0.047530 |
| Co 52 0.010082 -0.082332 0.010979 0.083671 |
| Cr 53 -0.049300 -0.058316 -0.031228 0.082501 |
| Cr 54 -0.076466 -0.020132 0.034848 0.086411 |
| Cr 55 0.027143 0.085824 0.167313 0.189990 |
| Co 56 0.002992 -0.069962 -0.023521 0.073871 |
| Ni 57 -0.033907 -0.039144 0.053992 0.074813 |
| Ni 58 0.028525 -0.030374 -0.005250 0.041998 |
| Co 59 0.030738 -0.048677 0.011272 0.058662 |
| Fe 60 -0.020653 -0.012150 0.025262 0.034818 |
| Ni 61 0.032362 0.027275 -0.041228 0.059085 |
| Co 62 0.021006 0.012418 0.018892 0.030860 |
| Ni 63 0.099450 -0.000754 0.045740 0.109467 |
| Co 64 0.009818 -0.024757 0.019258 0.032866 |
| Co 65 -0.020562 -0.047956 -0.010978 0.053321 |
| Fe 66 -0.034568 -0.016084 -0.000854 0.038136 |
| Fe 67 -0.032078 0.031880 0.017445 0.048473 |
| Co 68 -0.058848 0.003773 0.025087 0.064083 |
| Co 69 -0.032491 -0.015379 -0.027683 0.045371 |
| Ni 70 -0.016137 0.001947 -0.011145 0.019708 |
| Ni 71 -0.010800 -0.000269 -0.076611 0.077369 |
| Fe 72 0.067917 -0.027369 -0.002108 0.073254 |
| Co 73 -0.084552 -0.065558 -0.045360 0.116208 |
| Co 74 -0.077353 0.022294 -0.015492 0.081979 |
| Co 75 -0.020763 -0.013712 -0.020399 0.032175 |
| Co 76 -0.026023 0.007159 -0.000778 0.027001 |
| Co 77 0.021954 -0.001515 -0.051028 0.055571 |
| Ni 78 -0.024274 0.051481 -0.053825 0.078337 |
| Ni 79 0.041572 -0.011547 -0.035464 0.055850 |
| Fe 80 -0.077406 0.013906 0.052522 0.094571 |
| Fe 81 -0.088586 -0.022260 -0.044458 0.101585 |
| Ni 82 -0.026937 0.061042 0.029255 0.072853 |
| Fe 83 -0.037565 -0.028716 0.004094 0.047461 |
| Cr 84 -0.088613 -0.082145 0.054244 0.132448 |
| Ni 85 0.124734 0.102794 0.103601 0.191985 |
| Ni 86 -0.005739 -0.014540 -0.082851 0.084312 |
| Cr 87 -0.010548 0.140505 0.022180 0.142636 |
| Fe 88 -0.030093 -0.002480 0.006037 0.030793 |
| Ni 89 -0.063192 0.112454 0.026463 0.131679 |
| Ni 90 -0.006943 -0.008761 -0.002659 0.011490 |
| Cr 91 0.074542 0.021442 0.034467 0.084878 |
| Cr 92 0.047073 0.038226 0.047614 0.077099 |
| Cr 93 0.031330 0.053816 0.019776 0.065336 |
| Ni 94 0.088765 0.022080 0.014267 0.092576 |
| Co 95 0.010954 0.023136 0.035297 0.043602 |
| Co 96 -0.005649 0.027084 -0.040430 0.048990 |
| Fe 97 -0.051027 -0.046945 0.069157 0.097930 |
| Fe 98 0.045070 -0.055074 -0.001341 0.071178 |
| Ni 99 0.043536 0.039261 0.003347 0.058720 |
| Cr 100 0.000790 -0.060178 -0.049968 0.078223 |
| Fe 101 0.021477 0.009367 0.032827 0.040331 |
| Ni 102 0.001679 -0.008526 0.047308 0.048100 |
| Fe 103 0.041856 0.061117 -0.008651 0.074579 |
| Co 104 -0.053104 0.064208 -0.049152 0.096740 |
| Ni 105 0.044070 0.120558 0.056531 0.140257 |
| Ni 106 0.023647 -0.009623 -0.035747 0.043927 |
| Cr 107 -0.043902 0.006945 0.068879 0.081975 |
| Fe 108 0.022480 0.062800 -0.011418 0.067672 |
| Cr 109 -0.005750 -0.038345 0.059507 0.071025 |
| Fe 110 -0.061966 0.027648 0.031801 0.074937 |
| Fe 111 -0.045409 0.020420 -0.013046 0.051469 |
| Fe 112 -0.007778 0.016016 0.004204 0.018295 |
| Cr 113 0.083395 0.141192 0.003684 0.164023 |
| Cr 114 0.009070 0.079552 -0.048611 0.093668 |
| Cr 115 0.073775 0.018357 0.016144 0.077719 |
| Cr 116 0.009070 0.085577 0.004197 0.086159 |
| Ni 117 0.006194 -0.004965 -0.019495 0.021049 |
| Fe 118 -0.066070 0.012955 -0.008810 0.067902 |
| Cr 119 0.017046 -0.017121 0.019802 0.031239 |
| Fe 120 0.065157 -0.034610 -0.032625 0.080670 |
| Cr 121 0.046863 0.015292 0.143194 0.151441 |
| Cr 122 0.086438 -0.094711 0.000812 0.128228 |
| Fe 123 0.035322 0.079411 0.009401 0.087419 |
| Ni 124 -0.024661 -0.029829 -0.027393 0.047417 |
| Fe 125 0.013605 0.011342 -0.020053 0.026756 |
| Fe 126 0.128498 -0.029701 -0.011637 0.132398 |
| Ni 127 -0.050092 0.006487 0.004512 0.050712 |
| Fe 128 0.119109 -0.051781 -0.004839 0.129968 |
| Cr 129 0.051046 0.059899 -0.042085 0.089246 |
| Co 130 -0.039573 0.003355 0.055256 0.068048 |
| Co 131 -0.047236 0.001053 0.051663 0.070010 |
| Ni 132 0.072778 -0.055791 0.052506 0.105670 |
| Fe 133 0.042744 0.001126 0.003653 0.042914 |
| Ni 134 -0.055466 0.039383 0.046825 0.082584 |
| Co 135 0.039453 0.012435 -0.004305 0.041590 |
| Fe 136 0.029418 0.086750 0.043480 0.101397 |
| Ni 137 -0.057131 -0.014181 -0.000909 0.058872 |
| Fe 138 -0.009187 -0.020998 0.022653 0.032226 |
| Co 139 -0.016705 -0.022700 -0.000965 0.028201 |
| Co 140 -0.002797 -0.011164 -0.005972 0.012966 |
| Co 141 -0.003380 -0.012897 -0.001844 0.013459 |
| Ni 142 -0.031240 0.020778 -0.009647 0.038739 |
| Cr 143 -0.028069 0.048185 0.111397 0.124575 |
| Co 144 -0.028928 0.039428 0.023276 0.054159 |
| Fe 145 -0.095386 -0.024069 -0.040073 0.106225 |
| Cr 146 0.038165 -0.012745 0.077484 0.087309 |
| Cr 147 -0.000218 -0.034281 -0.042994 0.054988 |
| Co 148 0.043778 0.050273 0.018243 0.069113 |
| Fe 149 -0.011177 0.040611 -0.051532 0.066556 |
| Ni 150 0.009382 0.076472 -0.035831 0.084970 |
| Cr 151 0.019003 -0.010788 0.001278 0.021889 |
| Ni 152 -0.008565 0.015393 0.005492 0.018451 |
| Ni 153 -0.051315 -0.059107 -0.021723 0.081233 |
| Co 154 0.037250 -0.004503 0.020241 0.042633 |
| Ni 155 0.028778 0.005079 -0.023986 0.037806 |
| Fe 156 0.006934 0.000904 -0.010459 0.012581 |
| Fe 157 -0.069528 0.010104 -0.019397 0.072887 |
| Cr 158 0.037176 0.025028 0.010210 0.045964 |
| Cr 159 -0.024213 0.059546 -0.005988 0.064559 |
| Co 160 0.005425 0.039563 0.016863 0.043348 |
| Fe 161 0.043949 0.058218 0.016334 0.074750 |
| Co 162 0.026178 -0.028354 0.053344 0.065839 |
| Ni 163 -0.010781 0.025872 0.052705 0.059695 |
| Ni 164 0.010351 0.044701 0.072234 0.085575 |
| Ni 165 -0.024232 0.054882 -0.083005 0.102416 |
| Cr 166 -0.015605 0.043166 0.026684 0.053093 |
| Fe 167 -0.008862 0.058599 0.008696 0.059900 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| OPT 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -290.058 dE = 3.676886e+00 dH = 2.278165e-01 |
| 1 E = -291.073 dE = 1.015506e+00 dH = 1.116218e+00 |
| 2 E = -292.088 dE = 1.015124e+00 dH = 3.298989e-01 |
| 3 E = -292.18 dE = 9.145803e-02 dH = 1.435909e-01 |
| 4 E = -291.963 dE = 2.162901e-01 dH = 4.383589e-02 |
| 5 E = -291.771 dE = 1.924675e-01 dH = 2.874250e-02 |
| 6 E = -291.293 dE = 4.775997e-01 dH = 3.666198e-02 |
| 7 E = -290.793 dE = 5.001499e-01 dH = 2.709505e-02 |
| 8 E = -290.394 dE = 3.993785e-01 dH = 1.985088e-02 |
| 9 E = -289.976 dE = 4.181675e-01 dH = 1.476701e-02 |
| 10 E = -289.702 dE = 2.738494e-01 dH = 9.669426e-03 |
| 11 E = -289.532 dE = 1.697780e-01 dH = 6.956206e-03 |
| 12 E = -289.433 dE = 9.890433e-02 dH = 3.737714e-03 |
| 13 E = -289.339 dE = 9.372950e-02 dH = 3.461656e-03 |
| 14 E = -289.196 dE = 1.437015e-01 dH = 1.847816e-03 |
| 15 E = -289.07 dE = 1.255058e-01 dH = 2.949093e-03 |
| 16 E = -288.944 dE = 1.259121e-01 dH = 1.895646e-03 |
| 17 E = -288.773 dE = 1.717263e-01 dH = 2.057905e-03 |
| 18 E = -288.555 dE = 2.173492e-01 dH = 1.770228e-03 |
| 19 E = -288.494 dE = 6.085502e-02 dH = 1.947357e-03 |
| 20 E = -288.49 dE = 4.719114e-03 dH = 1.585154e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.031371 0.007391 -0.005892 0.032764 |
| Fe 1 -0.017290 0.012765 -0.027079 0.034571 |
| Co 2 0.030408 0.011631 -0.077401 0.083969 |
| Co 3 -0.045652 0.006542 -0.019625 0.050120 |
| Ni 4 -0.111840 -0.069251 -0.084068 0.156113 |
| Fe 5 -0.039594 -0.074238 -0.010834 0.084831 |
| Ni 6 0.049475 -0.014486 0.026558 0.057991 |
| Cr 7 0.044239 -0.028500 -0.059634 0.079533 |
| Cr 8 -0.015078 -0.094107 -0.075033 0.121300 |
| Ni 9 0.001256 0.028363 -0.042941 0.051477 |
| Fe 10 0.007995 -0.059782 -0.017369 0.062765 |
| Cr 11 -0.033176 -0.034591 -0.006033 0.048308 |
| Cr 12 0.036933 -0.047229 -0.005952 0.060250 |
| Fe 13 0.000252 0.009662 -0.050958 0.051866 |
| Co 14 0.025275 -0.022023 -0.013130 0.036003 |
| Cr 15 0.009116 -0.025560 -0.029802 0.040306 |
| Cr 16 0.042520 -0.017782 -0.006136 0.046495 |
| Co 17 0.024770 0.010275 -0.003450 0.027037 |
| Cr 18 -0.099442 -0.038989 0.048165 0.117169 |
| Co 19 -0.034123 0.032463 0.041870 0.063018 |
| Ni 20 -0.133863 -0.137671 -0.083528 0.209403 |
| Fe 21 0.028910 -0.001132 -0.037436 0.047313 |
| Co 22 0.053662 -0.022960 0.000061 0.058368 |
| Fe 23 -0.019433 -0.093497 -0.051201 0.108356 |
| Fe 24 -0.002220 0.014995 0.007021 0.016706 |
| Cr 25 -0.058604 -0.092562 -0.000321 0.109555 |
| Fe 26 0.016301 0.049292 0.007139 0.052406 |
| Cr 27 -0.053502 0.020634 0.057135 0.080948 |
| Co 28 0.025862 -0.006501 0.002566 0.026790 |
| Cr 29 -0.043743 0.015320 0.065846 0.080522 |
| Ni 30 -0.089228 -0.004243 -0.032444 0.095038 |
| Co 31 -0.065890 -0.018960 -0.024442 0.072790 |
| Co 32 -0.060339 0.024005 0.057256 0.086575 |
| Ni 33 -0.075413 0.007564 -0.032482 0.082459 |
| Co 34 0.010804 -0.045091 -0.036595 0.059069 |
| Cr 35 -0.047375 0.052316 0.033934 0.078313 |
| Cr 36 0.011683 -0.061162 0.049394 0.079480 |
| Ni 37 0.021377 0.021228 -0.044793 0.053981 |
| Co 38 -0.043454 0.007086 -0.016596 0.047052 |
| Cr 39 -0.007580 0.046336 0.058759 0.075214 |
| Cr 40 -0.033389 -0.073531 -0.054648 0.097509 |
| Co 41 -0.015610 -0.041518 -0.025718 0.051272 |
| Ni 42 -0.027392 -0.034341 -0.016804 0.047032 |
| Fe 43 0.078393 0.021648 -0.047135 0.093999 |
| Co 44 0.018320 0.043576 0.007459 0.047855 |
| Ni 45 0.040465 -0.087232 -0.055332 0.110943 |
| Cr 46 -0.011290 0.047244 0.005453 0.048879 |
| Ni 47 0.031776 0.083144 0.052871 0.103527 |
| Fe 48 -0.028472 -0.035441 0.083628 0.095186 |
| Co 49 -0.021245 -0.013417 -0.012591 0.028105 |
| Cr 50 -0.020687 0.080539 0.021873 0.085983 |
| Co 51 0.007085 -0.132875 0.001871 0.133077 |
| Co 52 0.019550 -0.043943 0.018960 0.051698 |
| Cr 53 -0.057256 0.073548 -0.040919 0.101794 |
| Cr 54 -0.080471 -0.069836 -0.084604 0.136054 |
| Cr 55 -0.055588 -0.088728 -0.078182 0.130672 |
| Co 56 0.002806 0.039880 -0.001763 0.040017 |
| Ni 57 -0.136994 -0.087922 -0.091819 0.186891 |
| Ni 58 -0.087579 -0.067929 -0.089109 0.142214 |
| Co 59 -0.002956 -0.042132 -0.003630 0.042391 |
| Fe 60 -0.055099 -0.016657 0.003055 0.057643 |
| Ni 61 0.001433 0.004266 -0.039018 0.039277 |
| Co 62 -0.002529 -0.028551 0.038148 0.047717 |
| Ni 63 0.082459 -0.009628 0.050757 0.097306 |
| Co 64 -0.004498 -0.008120 0.030134 0.031532 |
| Co 65 0.020820 0.000856 -0.007447 0.022128 |
| Fe 66 -0.020283 0.021029 -0.013348 0.032122 |
| Fe 67 0.069508 0.019596 0.016575 0.074095 |
| Co 68 -0.031756 -0.007601 0.019131 0.037844 |
| Co 69 -0.055758 -0.021071 -0.007061 0.060023 |
| Ni 70 0.003996 0.023846 0.012264 0.027111 |
| Ni 71 0.075201 0.048407 0.000008 0.089434 |
| Fe 72 0.020706 -0.026825 0.000499 0.033891 |
| Co 73 0.006003 -0.043907 -0.004741 0.044569 |
| Co 74 -0.073987 0.034737 -0.026941 0.086061 |
| Co 75 -0.080188 -0.028629 0.012138 0.086006 |
| Co 76 -0.001451 -0.050894 -0.007643 0.051485 |
| Co 77 0.034655 0.000140 -0.060580 0.069792 |
| Ni 78 0.103003 -0.010422 -0.052052 0.115878 |
| Ni 79 0.067098 0.034214 0.007925 0.075734 |
| Fe 80 -0.004049 0.024103 0.029744 0.038497 |
| Fe 81 -0.079703 -0.027293 -0.006581 0.084503 |
| Ni 82 -0.142553 -0.059138 -0.083121 0.175294 |
| Fe 83 -0.011682 -0.025078 0.003221 0.027852 |
| Cr 84 0.135909 0.016826 0.045844 0.144416 |
| Ni 85 -0.002120 -0.197110 0.006740 0.197237 |
| Ni 86 -0.007469 0.235580 0.127127 0.267796 |
| Cr 87 0.047740 -0.027725 0.045957 0.071832 |
| Fe 88 -0.039990 0.085904 -0.001753 0.094772 |
| Ni 89 -0.066901 -0.136939 -0.068885 0.167251 |
| Ni 90 -0.041803 0.008926 -0.007548 0.043406 |
| Cr 91 -0.008601 0.011701 -0.014683 0.020651 |
| Cr 92 0.058001 0.085410 0.115299 0.154767 |
| Cr 93 0.012859 0.095999 -0.118081 0.152722 |
| Ni 94 0.041065 0.018522 0.006070 0.045456 |
| Co 95 -0.074526 0.036664 -0.001238 0.083066 |
| Co 96 -0.064296 0.004365 -0.020126 0.067514 |
| Fe 97 0.035697 0.064968 0.003010 0.074191 |
| Fe 98 0.064799 0.013394 -0.046655 0.080963 |
| Ni 99 0.097544 0.068458 0.067903 0.137157 |
| Cr 100 -0.044539 0.075450 0.109162 0.139974 |
| Fe 101 0.016494 -0.027393 0.015407 0.035494 |
| Ni 102 -0.031229 -0.003002 0.023454 0.039171 |
| Fe 103 -0.094254 -0.068397 0.076035 0.139080 |
| Co 104 -0.015115 0.012943 -0.001783 0.019979 |
| Ni 105 0.024382 0.033442 0.031238 0.051852 |
| Ni 106 0.030903 0.053242 -0.002377 0.061607 |
| Cr 107 0.053339 0.064030 -0.104477 0.133643 |
| Fe 108 0.009377 0.071923 -0.004066 0.072646 |
| Cr 109 -0.173067 0.025985 0.004195 0.175057 |
| Fe 110 -0.101581 -0.014914 -0.048610 0.113596 |
| Fe 111 -0.043405 0.020613 -0.012499 0.049650 |
| Fe 112 -0.001776 0.113537 0.056060 0.126635 |
| Cr 113 -0.122721 -0.123585 -0.039422 0.178571 |
| Cr 114 0.050259 0.111223 0.121562 0.172261 |
| Cr 115 -0.019909 0.096024 -0.058424 0.114150 |
| Cr 116 0.011872 -0.022581 -0.018750 0.031661 |
| Ni 117 0.000573 0.041202 -0.011597 0.042807 |
| Fe 118 -0.070931 -0.011477 0.012402 0.072916 |
| Cr 119 0.157926 -0.004160 0.019610 0.159193 |
| Fe 120 0.030347 -0.015377 0.066980 0.075125 |
| Cr 121 -0.051727 -0.027898 -0.123988 0.137211 |
| Cr 122 0.047467 -0.017315 0.116617 0.127092 |
| Fe 123 0.053969 -0.021623 0.019759 0.061406 |
| Ni 124 0.024717 0.103094 0.128612 0.166674 |
| Fe 125 0.009828 -0.040403 -0.034132 0.053796 |
| Fe 126 0.055906 -0.094074 -0.005514 0.109571 |
| Ni 127 0.048890 0.021425 0.103122 0.116118 |
| Fe 128 -0.004303 0.043274 -0.029309 0.052441 |
| Cr 129 0.062398 0.068590 -0.085220 0.125939 |
| Co 130 -0.050928 0.045838 -0.046553 0.082837 |
| Co 131 -0.012415 -0.013097 0.010456 0.020856 |
| Ni 132 -0.038586 -0.041562 0.000788 0.056718 |
| Fe 133 0.011189 0.027058 0.000612 0.029287 |
| Ni 134 0.048264 0.021447 0.029072 0.060287 |
| Co 135 0.059396 0.068303 -0.027390 0.094570 |
| Fe 136 0.068973 0.066094 0.068670 0.117649 |
| Ni 137 0.085878 0.008356 0.055126 0.102390 |
| Fe 138 0.024549 -0.004180 0.001811 0.024968 |
| Co 139 0.014553 0.031960 -0.022573 0.041747 |
| Co 140 0.044982 -0.026375 -0.023948 0.057380 |
| Co 141 0.029290 -0.011302 0.029936 0.043380 |
| Ni 142 0.186796 0.182619 0.088783 0.275907 |
| Cr 143 0.040186 0.021480 0.041906 0.061907 |
| Co 144 0.026909 -0.012899 -0.000040 0.029840 |
| Fe 145 -0.065254 0.039806 0.014510 0.077802 |
| Cr 146 0.110007 0.038552 -0.015853 0.117640 |
| Cr 147 0.061721 -0.050198 0.019640 0.081946 |
| Co 148 0.035656 0.026356 -0.031856 0.054596 |
| Fe 149 0.051674 0.058030 -0.038709 0.086810 |
| Ni 150 0.094199 0.008165 0.037390 0.101677 |
| Cr 151 0.063772 0.045132 0.009181 0.078664 |
| Ni 152 0.051715 0.037048 0.055471 0.084404 |
| Ni 153 0.108358 0.164719 0.073856 0.210543 |
| Co 154 0.048950 0.004099 0.013274 0.050883 |
| Ni 155 -0.055211 -0.056613 -0.036886 0.087258 |
| Fe 156 0.080849 0.027882 0.016919 0.087179 |
| Fe 157 -0.008768 0.006773 0.036187 0.037845 |
| Cr 158 0.031157 -0.000492 -0.007328 0.032011 |
| Cr 159 0.050494 0.096587 0.060250 0.124534 |
| Co 160 0.006939 0.026849 0.068099 0.073529 |
| Fe 161 -0.009975 0.014741 0.041904 0.045527 |
| Co 162 0.041152 -0.068426 -0.010815 0.080577 |
| Ni 163 0.011136 0.026544 0.010032 0.030483 |
| Ni 164 0.026483 -0.000633 0.041029 0.048838 |
| Ni 165 0.015963 0.061688 0.053320 0.083086 |
| Cr 166 0.015239 0.021072 -0.054339 0.060241 |
| Fe 167 -0.010839 0.037804 0.032586 0.051074 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| OPT 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.662 dE = 4.862935e+00 dH = 2.032563e-01 |
| 1 E = -287.205 dE = 1.456964e+00 dH = 1.112101e+00 |
| 2 E = -286.012 dE = 1.192415e+00 dH = 3.230064e-01 |
| 3 E = -285.845 dE = 1.670329e-01 dH = 1.606179e-01 |
| 4 E = -286.085 dE = 2.394659e-01 dH = 5.204830e-02 |
| 5 E = -286.393 dE = 3.087703e-01 dH = 3.755405e-02 |
| 6 E = -286.844 dE = 4.501140e-01 dH = 2.449563e-02 |
| 7 E = -287.156 dE = 3.123410e-01 dH = 1.620102e-02 |
| 8 E = -287.333 dE = 1.769276e-01 dH = 1.199778e-02 |
| 9 E = -287.561 dE = 2.284281e-01 dH = 8.687106e-03 |
| 10 E = -287.766 dE = 2.045822e-01 dH = 4.113710e-03 |
| 11 E = -287.902 dE = 1.359168e-01 dH = 3.575995e-03 |
| 12 E = -288.02 dE = 1.185375e-01 dH = 3.032158e-03 |
| 13 E = -288.152 dE = 1.318136e-01 dH = 2.301190e-03 |
| 14 E = -288.217 dE = 6.470342e-02 dH = 1.194632e-03 |
| 15 E = -288.31 dE = 9.287553e-02 dH = 8.426870e-04 |
| 16 E = -288.42 dE = 1.108068e-01 dH = 7.829319e-04 |
| 17 E = -288.549 dE = 1.287030e-01 dH = 7.678848e-04 |
| 18 E = -288.62 dE = 7.088827e-02 dH = 7.947551e-04 |
| 19 E = -288.661 dE = 4.125683e-02 dH = 6.146292e-04 |
| 20 E = -288.677 dE = 1.543308e-02 dH = 7.933907e-04 |
| 21 E = -288.683 dE = 6.456694e-03 dH = 6.598058e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.026244 0.002836 -0.021586 0.034099 |
| Fe 1 -0.002085 -0.007477 -0.034798 0.035653 |
| Co 2 0.047106 0.013178 -0.071071 0.086277 |
| Co 3 -0.054752 -0.005789 -0.038762 0.067333 |
| Ni 4 -0.004460 -0.033118 -0.011438 0.035321 |
| Fe 5 -0.048042 -0.075865 -0.007102 0.090078 |
| Ni 6 0.081655 0.042015 0.031741 0.097161 |
| Cr 7 0.065556 -0.056266 -0.110398 0.140183 |
| Cr 8 -0.029631 -0.061476 -0.074286 0.100874 |
| Ni 9 -0.022565 0.057128 -0.037204 0.071812 |
| Fe 10 0.003541 -0.039681 -0.024327 0.046679 |
| Cr 11 -0.014772 -0.085835 -0.011191 0.087813 |
| Cr 12 0.019785 0.019761 0.019681 0.034195 |
| Fe 13 -0.007647 -0.004516 -0.037290 0.038333 |
| Co 14 0.005932 -0.051614 0.000237 0.051954 |
| Cr 15 -0.007050 -0.007259 -0.024490 0.026498 |
| Cr 16 0.030611 -0.033120 0.007950 0.045795 |
| Co 17 0.028627 0.010628 0.008506 0.031699 |
| Cr 18 -0.079550 -0.050080 0.022545 0.096667 |
| Co 19 -0.069697 -0.012429 0.030827 0.077217 |
| Ni 20 -0.093098 -0.069729 -0.027540 0.119531 |
| Fe 21 0.025393 0.038459 -0.033178 0.056786 |
| Co 22 0.048852 -0.039659 0.011221 0.063916 |
| Fe 23 -0.016650 -0.061578 -0.038286 0.074396 |
| Fe 24 -0.007049 -0.028181 0.003127 0.029217 |
| Cr 25 -0.021325 -0.073243 0.013300 0.077435 |
| Fe 26 -0.008289 0.029606 0.002405 0.030838 |
| Cr 27 -0.043919 0.021550 0.007410 0.049479 |
| Co 28 0.036912 -0.013075 -0.013069 0.041283 |
| Cr 29 -0.022666 0.015661 0.059624 0.065682 |
| Ni 30 0.003262 0.024020 -0.052402 0.057737 |
| Co 31 -0.030474 -0.020101 0.001036 0.036521 |
| Co 32 -0.045755 -0.003555 0.018077 0.049325 |
| Ni 33 -0.080299 -0.010095 -0.053034 0.096760 |
| Co 34 -0.023970 -0.049744 -0.024967 0.060601 |
| Cr 35 -0.022753 0.042278 0.054301 0.072483 |
| Cr 36 0.003110 -0.040114 0.032180 0.051520 |
| Ni 37 0.007799 0.022802 -0.024167 0.034130 |
| Co 38 -0.007363 0.002879 -0.011109 0.013635 |
| Cr 39 -0.023062 0.005580 0.022044 0.032387 |
| Cr 40 -0.039573 -0.033056 -0.042368 0.066736 |
| Co 41 -0.025324 -0.019199 -0.048660 0.058117 |
| Ni 42 -0.045025 -0.037276 0.008958 0.059135 |
| Fe 43 0.111840 0.041713 -0.034595 0.124278 |
| Co 44 0.048451 0.010607 -0.006712 0.050050 |
| Ni 45 0.029857 -0.044057 -0.022384 0.057737 |
| Cr 46 -0.000663 0.017295 -0.006642 0.018538 |
| Ni 47 0.036425 0.041321 0.008830 0.055787 |
| Fe 48 -0.015183 -0.008425 0.073276 0.075306 |
| Co 49 -0.016375 -0.041255 -0.050000 0.066859 |
| Cr 50 0.089801 0.115515 0.080214 0.166860 |
| Co 51 0.031896 -0.107181 -0.012264 0.112497 |
| Co 52 -0.005887 -0.013769 -0.001674 0.015068 |
| Cr 53 -0.037242 0.027550 0.025415 0.052838 |
| Cr 54 -0.026914 -0.060536 -0.066099 0.093585 |
| Cr 55 -0.056413 -0.093844 -0.126964 0.167657 |
| Co 56 0.002763 0.077774 0.013590 0.079000 |
| Ni 57 -0.032496 -0.050352 -0.056952 0.082673 |
| Ni 58 0.004419 -0.048260 -0.060345 0.077396 |
| Co 59 -0.022058 0.002603 -0.031919 0.038887 |
| Fe 60 -0.047487 -0.012576 -0.001250 0.049139 |
| Ni 61 -0.037957 -0.028609 -0.026443 0.054391 |
| Co 62 -0.047493 -0.061280 0.007140 0.077857 |
| Ni 63 -0.000345 -0.016456 0.012317 0.020558 |
| Co 64 -0.007221 -0.004169 0.012168 0.014751 |
| Co 65 -0.011715 0.015195 0.004417 0.019688 |
| Fe 66 -0.008914 0.030188 -0.006638 0.032169 |
| Fe 67 0.030798 -0.019841 0.009458 0.037837 |
| Co 68 -0.043342 -0.014253 0.005738 0.045985 |
| Co 69 -0.038402 -0.002694 0.011696 0.040234 |
| Ni 70 -0.001475 0.017954 0.010282 0.020742 |
| Ni 71 0.047776 0.043056 -0.005705 0.064567 |
| Fe 72 -0.041966 0.001893 -0.034487 0.054351 |
| Co 73 0.013916 0.006140 -0.005026 0.016019 |
| Co 74 -0.067753 0.013745 -0.009981 0.069850 |
| Co 75 -0.051482 -0.036954 0.015584 0.065260 |
| Co 76 -0.002422 -0.052067 -0.005145 0.052376 |
| Co 77 0.063944 0.004896 -0.023285 0.068227 |
| Ni 78 0.099440 -0.035277 -0.010743 0.106057 |
| Ni 79 0.004758 0.018659 0.005446 0.020011 |
| Fe 80 0.017066 0.015479 -0.009799 0.025037 |
| Fe 81 -0.031441 -0.032422 0.020189 0.049470 |
| Ni 82 -0.029473 -0.026690 -0.015475 0.042667 |
| Fe 83 -0.015992 -0.017874 0.002573 0.024121 |
| Cr 84 0.114261 0.028984 -0.001333 0.117887 |
| Ni 85 -0.021453 -0.113421 -0.006099 0.115593 |
| Ni 86 0.007299 0.108220 0.103244 0.149747 |
| Cr 87 0.064385 -0.014796 0.004377 0.066208 |
| Fe 88 -0.030704 0.038575 -0.025211 0.055374 |
| Ni 89 -0.049752 -0.080275 -0.016654 0.095899 |
| Ni 90 -0.029220 0.002943 -0.011756 0.031634 |
| Cr 91 0.010695 0.029710 0.020058 0.037408 |
| Cr 92 -0.005051 0.030297 0.039173 0.049779 |
| Cr 93 -0.043269 0.012605 -0.030924 0.054657 |
| Ni 94 0.049135 0.054241 0.043393 0.085084 |
| Co 95 -0.058189 0.016905 0.023751 0.065083 |
| Co 96 -0.037011 -0.023309 -0.006274 0.044187 |
| Fe 97 0.038535 0.037808 0.003280 0.054085 |
| Fe 98 0.057205 0.038418 -0.018573 0.071368 |
| Ni 99 -0.009779 0.040710 0.014112 0.044182 |
| Cr 100 0.026404 0.065701 0.044933 0.083862 |
| Fe 101 0.019611 0.027000 -0.011733 0.035373 |
| Ni 102 -0.019354 -0.005452 -0.013751 0.024360 |
| Fe 103 -0.071404 -0.055801 0.045416 0.101365 |
| Co 104 -0.001348 -0.008312 0.022004 0.023560 |
| Ni 105 0.026530 -0.014853 0.020796 0.036837 |
| Ni 106 0.032692 0.069568 0.009286 0.077426 |
| Cr 107 0.065778 0.010609 -0.055378 0.086638 |
| Fe 108 0.006521 0.044149 0.006948 0.045166 |
| Cr 109 -0.075377 0.070459 -0.019681 0.105041 |
| Fe 110 -0.064918 -0.004490 -0.038454 0.075586 |
| Fe 111 0.022028 0.021260 0.004764 0.030982 |
| Fe 112 0.019057 0.054079 0.025431 0.062725 |
| Cr 113 -0.073304 -0.067805 -0.043216 0.108806 |
| Cr 114 0.028839 0.000751 0.056097 0.063081 |
| Cr 115 -0.052882 0.047887 -0.001756 0.071364 |
| Cr 116 0.002052 -0.009644 0.004506 0.010841 |
| Ni 117 -0.019263 0.023468 0.018528 0.035568 |
| Fe 118 -0.028379 0.030041 0.003145 0.041445 |
| Cr 119 0.088023 -0.000600 0.002286 0.088055 |
| Fe 120 0.011635 -0.002827 0.044997 0.046563 |
| Cr 121 -0.055940 0.010334 -0.093734 0.109646 |
| Cr 122 0.008989 0.071532 0.043515 0.084209 |
| Fe 123 0.042262 -0.017403 0.022916 0.051128 |
| Ni 124 -0.031048 0.034884 0.031932 0.056573 |
| Fe 125 -0.028043 -0.006801 -0.008377 0.030047 |
| Fe 126 0.024661 -0.071124 0.006721 0.075578 |
| Ni 127 0.021173 -0.000772 0.074937 0.077875 |
| Fe 128 -0.027635 0.071625 -0.024447 0.080570 |
| Cr 129 0.029098 0.039694 0.002761 0.049294 |
| Co 130 -0.046607 0.049957 -0.021860 0.071734 |
| Co 131 -0.022729 -0.015637 -0.004706 0.027987 |
| Ni 132 -0.060358 -0.053320 -0.006942 0.080835 |
| Fe 133 0.004046 0.030184 0.004102 0.030729 |
| Ni 134 0.042405 0.019031 0.005294 0.046780 |
| Co 135 0.036523 0.095733 0.007382 0.102729 |
| Fe 136 0.069107 0.046754 0.034004 0.090100 |
| Ni 137 0.000622 0.003416 0.008141 0.008851 |
| Fe 138 0.008916 -0.012868 0.008795 0.017956 |
| Co 139 0.020112 0.034295 -0.000229 0.039758 |
| Co 140 0.050628 -0.023156 -0.027057 0.061899 |
| Co 141 0.035197 0.034459 0.044714 0.066526 |
| Ni 142 0.070957 0.087128 0.010825 0.112887 |
| Cr 143 0.072834 0.039602 0.002994 0.082959 |
| Co 144 0.012338 -0.016797 0.021243 0.029759 |
| Fe 145 -0.044047 0.052960 0.039628 0.079469 |
| Cr 146 0.110489 0.029947 -0.048064 0.124156 |
| Cr 147 0.060053 0.030139 0.042664 0.079592 |
| Co 148 0.000427 0.000262 -0.046259 0.046262 |
| Fe 149 0.053959 0.046677 0.012379 0.072413 |
| Ni 150 -0.001782 -0.080521 0.018188 0.082569 |
| Cr 151 0.036355 0.062819 0.003684 0.072674 |
| Ni 152 0.023467 0.034571 0.037757 0.056315 |
| Ni 153 0.040461 0.105403 0.045539 0.121740 |
| Co 154 0.051274 0.033674 -0.004077 0.061479 |
| Ni 155 -0.075289 -0.047587 -0.034952 0.095680 |
| Fe 156 0.080757 0.035292 0.027237 0.092245 |
| Fe 157 0.016018 0.007217 0.055011 0.057748 |
| Cr 158 0.018742 0.003660 -0.009337 0.021257 |
| Cr 159 0.026353 0.064022 0.046583 0.083446 |
| Co 160 -0.011210 0.030540 0.057788 0.066316 |
| Fe 161 0.007918 0.000632 0.035344 0.036226 |
| Co 162 0.037810 -0.040566 -0.017886 0.058268 |
| Ni 163 0.032872 0.031524 0.010597 0.046761 |
| Ni 164 -0.045132 -0.068072 -0.042537 0.092087 |
| Ni 165 -0.015333 0.044186 0.062098 0.077741 |
| Cr 166 0.009301 0.044039 -0.029307 0.053711 |
| Fe 167 0.021143 -0.014026 0.048163 0.054437 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| OPT 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -306.352 dE = 1.920198e+01 dH = 1.036493e+01 |
| 1 E = -302.168 dE = 4.184211e+00 dH = 1.010708e+01 |
| 2 E = -309.899 dE = 7.731031e+00 dH = 9.425104e+00 |
| 3 E = -322.465 dE = 1.256670e+01 dH = 2.802867e+00 |
| 4 E = -321.424 dE = 1.041529e+00 dH = 3.336097e+00 |
| 5 E = -316.03 dE = 5.394134e+00 dH = 1.308440e+00 |
| 6 E = -314.328 dE = 1.701319e+00 dH = 8.593202e-01 |
| 7 E = -313.118 dE = 1.210741e+00 dH = 5.383409e-01 |
| 8 E = -311.379 dE = 1.739029e+00 dH = 3.782632e-01 |
| 9 E = -309.876 dE = 1.502350e+00 dH = 2.590282e-01 |
| 10 E = -307.54 dE = 2.336555e+00 dH = 2.566740e-01 |
| 11 E = -302.773 dE = 4.766281e+00 dH = 1.809360e-01 |
| 12 E = -300.114 dE = 2.659662e+00 dH = 1.825031e-01 |
| 13 E = -297.045 dE = 3.068822e+00 dH = 1.195814e-01 |
| 14 E = -295.932 dE = 1.112774e+00 dH = 7.012493e-02 |
| 15 E = -294.891 dE = 1.041071e+00 dH = 3.982510e-02 |
| 16 E = -294.083 dE = 8.082407e-01 dH = 2.592848e-02 |
| 17 E = -293.415 dE = 6.680506e-01 dH = 1.214976e-02 |
| 18 E = -292.88 dE = 5.348037e-01 dH = 1.339752e-02 |
| 19 E = -291.934 dE = 9.464564e-01 dH = 9.069664e-03 |
| 20 E = -290.965 dE = 9.685828e-01 dH = 1.157593e-02 |
| 21 E = -289.804 dE = 1.160994e+00 dH = 1.516185e-02 |
| 22 E = -288.802 dE = 1.001574e+00 dH = 1.115722e-02 |
| 23 E = -288.973 dE = 1.710479e-01 dH = 8.631449e-03 |
| 24 E = -288.991 dE = 1.806311e-02 dH = 7.781680e-03 |
| 25 E = -289.112 dE = 1.204161e-01 dH = 2.729395e-03 |
| 26 E = -289.164 dE = 5.211955e-02 dH = 1.857680e-03 |
| 27 E = -289.113 dE = 5.118812e-02 dH = 9.371224e-04 |
| 28 E = -289.055 dE = 5.819921e-02 dH = 7.300865e-04 |
| 29 E = -289.046 dE = 9.054193e-03 dH = 8.596839e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.022567 -0.001577 -0.049114 0.054073 |
| Fe 1 0.060644 0.002039 -0.033481 0.069303 |
| Co 2 0.054546 -0.008993 -0.014865 0.057246 |
| Co 3 -0.024705 -0.035861 -0.067676 0.080477 |
| Ni 4 0.061263 0.030879 0.024056 0.072700 |
| Fe 5 -0.010803 -0.024646 0.002914 0.027067 |
| Ni 6 0.038727 0.016338 -0.006750 0.042571 |
| Cr 7 0.087326 -0.037184 -0.065157 0.115126 |
| Cr 8 -0.010362 0.010676 -0.013882 0.020349 |
| Ni 9 0.011356 0.047882 -0.031118 0.058223 |
| Fe 10 0.023055 -0.040452 -0.028940 0.054822 |
| Cr 11 0.037315 -0.147716 0.012644 0.152880 |
| Cr 12 0.006444 0.039258 0.033098 0.051752 |
| Fe 13 -0.009497 -0.036386 -0.010216 0.038968 |
| Co 14 0.031953 -0.037947 -0.031010 0.058503 |
| Cr 15 -0.022061 -0.019975 -0.033319 0.044675 |
| Cr 16 0.041937 -0.016517 0.019295 0.049029 |
| Co 17 0.046077 -0.022520 0.015104 0.053463 |
| Cr 18 -0.035093 -0.039070 -0.018932 0.055825 |
| Co 19 -0.086116 -0.046817 0.000379 0.098020 |
| Ni 20 0.155547 0.083860 0.089496 0.198083 |
| Fe 21 0.003247 0.029851 -0.026975 0.040365 |
| Co 22 0.011455 -0.036593 0.018088 0.042396 |
| Fe 23 0.007655 -0.008364 -0.029911 0.031988 |
| Fe 24 -0.006444 -0.037205 -0.020478 0.042955 |
| Cr 25 0.027391 -0.010096 0.013342 0.032097 |
| Fe 26 -0.045424 -0.019583 -0.020049 0.053375 |
| Cr 27 -0.034516 0.021883 -0.052795 0.066765 |
| Co 28 0.028518 -0.007557 0.013365 0.032388 |
| Cr 29 0.010279 -0.022290 0.032826 0.040989 |
| Ni 30 0.030119 -0.024788 -0.032411 0.050716 |
| Co 31 0.008158 0.025428 0.025141 0.036677 |
| Co 32 -0.025701 -0.042576 -0.018400 0.053027 |
| Ni 33 0.115048 0.060704 0.031900 0.133935 |
| Co 34 -0.051382 -0.048232 -0.040486 0.081275 |
| Cr 35 0.026724 0.007814 0.038578 0.047576 |
| Cr 36 -0.007282 0.006533 -0.018632 0.021044 |
| Ni 37 -0.006955 -0.017461 0.006218 0.019797 |
| Co 38 0.035020 0.007497 0.003299 0.035965 |
| Cr 39 -0.038804 -0.044788 -0.029203 0.066065 |
| Cr 40 -0.087257 -0.012002 -0.014483 0.089261 |
| Co 41 -0.022465 -0.002442 -0.040847 0.046681 |
| Ni 42 0.011639 -0.013389 0.006462 0.018881 |
| Fe 43 0.085539 0.051015 0.029225 0.103795 |
| Co 44 0.009156 -0.022228 -0.017991 0.030027 |
| Ni 45 0.020319 0.000238 0.027282 0.034018 |
| Cr 46 0.054061 -0.018787 0.046715 0.073877 |
| Ni 47 -0.002290 -0.042451 -0.032527 0.053529 |
| Fe 48 0.000962 0.022154 0.017945 0.028526 |
| Co 49 0.001849 -0.026258 -0.024885 0.036224 |
| Cr 50 0.070818 -0.001174 0.045897 0.084398 |
| Co 51 0.013132 0.037548 -0.025486 0.047242 |
| Co 52 -0.048610 0.015455 -0.053495 0.073916 |
| Cr 53 0.015116 -0.039401 0.040671 0.058610 |
| Cr 54 -0.035660 -0.027883 0.011744 0.046765 |
| Cr 55 -0.016404 -0.050120 -0.038606 0.065357 |
| Co 56 -0.005070 0.043242 0.003710 0.043696 |
| Ni 57 0.055525 -0.017463 -0.000976 0.058214 |
| Ni 58 0.016565 -0.011007 -0.017673 0.026606 |
| Co 59 -0.037086 0.025826 -0.026900 0.052592 |
| Fe 60 -0.043625 -0.001105 -0.009195 0.044597 |
| Ni 61 -0.076754 -0.057218 -0.003614 0.095802 |
| Co 62 -0.094488 -0.080310 -0.052764 0.134765 |
| Ni 63 -0.014322 -0.040137 -0.035195 0.055270 |
| Co 64 0.014163 0.008114 0.000433 0.016328 |
| Co 65 0.025743 0.051049 -0.048246 0.074809 |
| Fe 66 0.025813 0.014184 -0.010317 0.031208 |
| Fe 67 -0.019137 -0.028970 -0.018600 0.039388 |
| Co 68 -0.063016 -0.019974 0.008438 0.066642 |
| Co 69 -0.024252 0.028372 0.014268 0.039959 |
| Ni 70 0.024726 0.009720 -0.001750 0.026625 |
| Ni 71 0.001143 -0.000893 0.008161 0.008288 |
| Fe 72 -0.048526 0.038643 -0.032887 0.070211 |
| Co 73 0.028226 0.043773 0.015781 0.054422 |
| Co 74 -0.050360 0.006115 0.000926 0.050738 |
| Co 75 -0.034822 -0.048122 0.005691 0.059672 |
| Co 76 0.010979 -0.036488 0.000755 0.038111 |
| Co 77 0.058372 0.010831 0.033771 0.068301 |
| Ni 78 0.010672 -0.036995 0.038575 0.054503 |
| Ni 79 -0.048994 -0.013261 -0.035850 0.062141 |
| Fe 80 0.004582 -0.013832 -0.047659 0.049837 |
| Fe 81 0.037098 -0.006801 0.034230 0.050933 |
| Ni 82 0.023805 -0.033390 0.021794 0.046438 |
| Fe 83 -0.024106 -0.006916 -0.020215 0.032212 |
| Cr 84 0.040452 0.032072 -0.012344 0.053078 |
| Ni 85 -0.010624 0.029925 -0.031114 0.044458 |
| Ni 86 0.028073 -0.030520 -0.009130 0.042461 |
| Cr 87 0.067735 0.045285 0.023791 0.084881 |
| Fe 88 -0.030790 -0.015145 -0.008578 0.035369 |
| Ni 89 0.001335 -0.010082 0.003167 0.010651 |
| Ni 90 -0.009846 -0.004334 -0.011716 0.015906 |
| Cr 91 0.032166 0.018103 0.000957 0.036923 |
| Cr 92 -0.003075 -0.017642 -0.003074 0.018169 |
| Cr 93 -0.002878 -0.006344 0.044769 0.045307 |
| Ni 94 0.017763 0.058497 -0.007380 0.061579 |
| Co 95 -0.029026 -0.028346 -0.011612 0.042200 |
| Co 96 -0.026180 -0.018137 0.015723 0.035518 |
| Fe 97 -0.007585 -0.018219 -0.004926 0.020340 |
| Fe 98 0.035043 0.068325 0.046736 0.089892 |
| Ni 99 -0.024361 -0.023055 0.012344 0.035740 |
| Cr 100 0.028630 0.025814 -0.018685 0.042839 |
| Fe 101 0.009644 0.049675 0.004496 0.050802 |
| Ni 102 -0.003738 0.009628 -0.018178 0.020907 |
| Fe 103 -0.032074 0.007198 -0.041293 0.052780 |
| Co 104 -0.010282 -0.007381 0.028280 0.030983 |
| Ni 105 -0.022491 -0.010757 -0.032126 0.040665 |
| Ni 106 -0.000186 0.015226 -0.028760 0.032542 |
| Cr 107 0.026166 0.007045 -0.017949 0.032503 |
| Fe 108 0.000655 -0.020929 0.027800 0.034804 |
| Cr 109 -0.006279 0.085108 0.092096 0.125557 |
| Fe 110 -0.019125 0.023869 0.014305 0.033765 |
| Fe 111 0.084386 0.019608 0.016407 0.088174 |
| Fe 112 0.032218 -0.008150 -0.036208 0.049147 |
| Cr 113 0.015106 -0.020918 -0.018068 0.031499 |
| Cr 114 -0.019360 -0.052622 -0.023229 0.060691 |
| Cr 115 -0.056597 -0.056375 0.020002 0.082350 |
| Cr 116 -0.024316 0.043632 0.011728 0.051309 |
| Ni 117 -0.025477 0.005367 0.013500 0.029329 |
| Fe 118 0.011240 0.033870 0.003595 0.035867 |
| Cr 119 -0.005628 0.020325 0.002952 0.021296 |
| Fe 120 -0.006428 0.026118 -0.013870 0.030263 |
| Cr 121 0.042146 0.052142 0.010819 0.067913 |
| Cr 122 -0.091175 0.043761 -0.035924 0.107324 |
| Fe 123 -0.004817 0.002343 0.002947 0.006114 |
| Ni 124 -0.003769 0.036990 -0.002333 0.037255 |
| Fe 125 -0.057307 -0.011467 0.021312 0.062208 |
| Fe 126 -0.016034 -0.011770 0.022989 0.030400 |
| Ni 127 0.028257 0.006428 0.041060 0.050256 |
| Fe 128 -0.065711 0.060874 0.003614 0.089648 |
| Cr 129 -0.032144 0.023331 0.066412 0.077383 |
| Co 130 -0.036741 0.047328 -0.016526 0.062152 |
| Co 131 -0.027851 -0.031630 -0.022300 0.047680 |
| Ni 132 -0.046065 -0.016430 0.000663 0.048912 |
| Fe 133 0.000438 0.043012 0.003736 0.043176 |
| Ni 134 0.111299 0.089285 0.057030 0.153661 |
| Co 135 -0.026445 0.059780 0.026197 0.070422 |
| Fe 136 0.063258 0.050991 0.000384 0.081252 |
| Ni 137 -0.050813 0.001690 0.006018 0.051196 |
| Fe 138 -0.032557 -0.009651 0.031465 0.046294 |
| Co 139 0.021380 0.017611 0.036613 0.045910 |
| Co 140 0.021678 0.031824 0.009974 0.039777 |
| Co 141 0.013400 0.067499 0.017798 0.071080 |
| Ni 142 -0.041560 -0.003255 -0.032340 0.052761 |
| Cr 143 0.072218 0.031279 -0.073394 0.107612 |
| Co 144 -0.022475 0.001201 0.020475 0.030427 |
| Fe 145 -0.014136 0.034327 0.050482 0.062662 |
| Cr 146 0.068350 -0.000384 -0.040131 0.079261 |
| Cr 147 0.035324 0.063537 0.030573 0.078864 |
| Co 148 -0.021683 0.001456 -0.044436 0.049466 |
| Fe 149 0.042125 0.004038 0.046140 0.062608 |
| Ni 150 -0.076389 -0.040458 0.054157 0.102005 |
| Cr 151 -0.023424 0.043099 -0.002613 0.049123 |
| Ni 152 -0.027751 0.007726 -0.002589 0.028923 |
| Ni 153 -0.000900 -0.017104 -0.016726 0.023939 |
| Co 154 0.016067 0.070573 0.000201 0.072379 |
| Ni 155 0.011172 0.007485 0.009487 0.016457 |
| Fe 156 0.043804 0.005783 0.028208 0.052420 |
| Fe 157 0.038830 0.010843 0.026507 0.048249 |
| Cr 158 -0.009786 0.020832 0.018023 0.029233 |
| Cr 159 -0.028159 -0.007172 0.009468 0.030562 |
| Co 160 -0.022169 0.061335 0.054029 0.084691 |
| Fe 161 0.030869 -0.053551 0.004639 0.061984 |
| Co 162 -0.012671 0.021204 -0.014191 0.028488 |
| Ni 163 -0.023667 -0.065396 0.001321 0.069560 |
| Ni 164 -0.012439 0.041014 -0.046343 0.063123 |
| Ni 165 -0.049527 -0.027736 0.054803 0.078902 |
| Cr 166 -0.006213 0.043799 0.026062 0.051343 |
| Fe 167 0.044610 -0.037618 0.040054 0.070778 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| OPT 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -329.275 dE = 1.743567e+01 dH = 1.088882e+01 |
| 1 E = -316.266 dE = 1.300969e+01 dH = 5.321934e+00 |
| 2 E = -315.614 dE = 6.518842e-01 dH = 4.450367e+00 |
| 3 E = -318.779 dE = 3.165229e+00 dH = 2.916930e+00 |
| 4 E = -321.307 dE = 2.527577e+00 dH = 2.910687e+00 |
| 5 E = -317.343 dE = 3.963685e+00 dH = 1.191424e+00 |
| 6 E = -315.2 dE = 2.142733e+00 dH = 5.503906e-01 |
| 7 E = -313.153 dE = 2.047155e+00 dH = 2.224509e-01 |
| 8 E = -311.438 dE = 1.715063e+00 dH = 3.235738e-01 |
| 9 E = -309.548 dE = 1.890067e+00 dH = 2.558148e-01 |
| 10 E = -306.969 dE = 2.579310e+00 dH = 1.799913e-01 |
| 11 E = -302.32 dE = 4.648793e+00 dH = 1.700970e-01 |
| 12 E = -299.76 dE = 2.559793e+00 dH = 1.462357e-01 |
| 13 E = -297.208 dE = 2.552193e+00 dH = 8.048596e-02 |
| 14 E = -295.966 dE = 1.241407e+00 dH = 5.149226e-02 |
| 15 E = -294.98 dE = 9.862202e-01 dH = 3.626019e-02 |
| 16 E = -294.366 dE = 6.145926e-01 dH = 1.472848e-02 |
| 17 E = -293.942 dE = 4.232883e-01 dH = 1.238988e-02 |
| 18 E = -293.23 dE = 7.122453e-01 dH = 6.765219e-03 |
| 19 E = -292.36 dE = 8.703533e-01 dH = 8.620427e-03 |
| 20 E = -291.292 dE = 1.067864e+00 dH = 9.240683e-03 |
| 21 E = -289.874 dE = 1.417495e+00 dH = 9.641188e-03 |
| 22 E = -289.739 dE = 1.353943e-01 dH = 9.857624e-03 |
| 23 E = -289.472 dE = 2.667616e-01 dH = 6.849527e-03 |
| 24 E = -289.387 dE = 8.481551e-02 dH = 3.835764e-03 |
| 25 E = -289.435 dE = 4.707272e-02 dH = 3.198667e-03 |
| 26 E = -289.421 dE = 1.354942e-02 dH = 1.630249e-03 |
| 27 E = -289.419 dE = 2.170678e-03 dH = 1.308175e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.029728 -0.005223 -0.025545 0.039542 |
| Fe 1 0.096385 -0.014226 0.020193 0.099500 |
| Co 2 0.015808 -0.029511 0.017881 0.037954 |
| Co 3 0.024377 -0.019086 -0.060551 0.068007 |
| Ni 4 0.016489 -0.007152 -0.019740 0.026696 |
| Fe 5 0.021057 -0.011093 0.010427 0.025985 |
| Ni 6 -0.115198 -0.063271 -0.057055 0.143280 |
| Cr 7 0.057382 0.012091 0.025175 0.063818 |
| Cr 8 0.005782 0.051530 -0.005912 0.052190 |
| Ni 9 0.042050 -0.002678 -0.010342 0.043386 |
| Fe 10 0.005697 -0.032187 -0.061131 0.069322 |
| Cr 11 0.063990 -0.017261 0.067718 0.094754 |
| Cr 12 -0.046740 -0.041085 -0.009487 0.062949 |
| Fe 13 -0.006069 -0.021950 0.017089 0.028472 |
| Co 14 0.014750 0.038779 -0.023426 0.047646 |
| Cr 15 -0.028422 -0.017449 0.012565 0.035639 |
| Cr 16 0.029225 -0.031136 -0.006529 0.043199 |
| Co 17 0.017452 -0.034271 0.027586 0.047329 |
| Cr 18 -0.027827 -0.011013 -0.030268 0.042565 |
| Co 19 -0.077296 -0.011124 -0.006233 0.078341 |
| Ni 20 0.040452 0.018079 0.014342 0.046572 |
| Fe 21 -0.037360 0.016215 -0.002245 0.040789 |
| Co 22 -0.001793 -0.020717 0.016230 0.026379 |
| Fe 23 0.033789 0.011503 0.054545 0.065186 |
| Fe 24 0.011110 -0.041297 0.003810 0.042935 |
| Cr 25 0.025366 0.011456 -0.026101 0.038157 |
| Fe 26 -0.058308 -0.045640 0.015481 0.075647 |
| Cr 27 -0.033318 0.001802 -0.005903 0.033885 |
| Co 28 0.028868 -0.002535 0.016683 0.033438 |
| Cr 29 0.030358 -0.061340 -0.039842 0.079193 |
| Ni 30 0.087223 0.008401 -0.026030 0.091411 |
| Co 31 0.052327 0.008876 0.020094 0.056751 |
| Co 32 0.012204 -0.026349 -0.049527 0.057412 |
| Ni 33 0.017208 0.001687 0.003502 0.017642 |
| Co 34 -0.044333 -0.005256 -0.026810 0.052075 |
| Cr 35 0.057249 -0.013958 0.007359 0.059384 |
| Cr 36 -0.029356 0.000085 -0.029966 0.041949 |
| Ni 37 -0.012907 -0.005340 0.007977 0.016086 |
| Co 38 0.014620 -0.041117 -0.014513 0.045989 |
| Cr 39 -0.055060 -0.077325 -0.041239 0.103496 |
| Cr 40 0.010236 -0.000593 0.024429 0.026493 |
| Co 41 -0.017452 -0.007371 -0.047811 0.051427 |
| Ni 42 0.099187 0.037644 0.048713 0.116740 |
| Fe 43 0.043020 0.013632 0.065304 0.079380 |
| Co 44 0.009920 -0.036965 -0.027317 0.047021 |
| Ni 45 -0.008856 0.031163 0.034119 0.047050 |
| Cr 46 0.017006 -0.050981 -0.009149 0.054515 |
| Ni 47 -0.004632 -0.058081 -0.013214 0.059745 |
| Fe 48 0.016611 0.020159 -0.001756 0.026180 |
| Co 49 0.056266 0.004180 -0.033026 0.065376 |
| Cr 50 0.047643 0.001432 0.003451 0.047789 |
| Co 51 0.045520 0.048624 -0.024511 0.070973 |
| Co 52 -0.013354 0.027477 -0.045394 0.054717 |
| Cr 53 0.008385 -0.082259 0.056255 0.100007 |
| Cr 54 0.000695 0.033946 0.056164 0.065630 |
| Cr 55 0.098665 0.007155 -0.065368 0.118570 |
| Co 56 0.032380 -0.015479 -0.004281 0.036144 |
| Ni 57 0.086280 -0.001536 0.044929 0.097289 |
| Ni 58 0.023623 -0.025076 0.002160 0.034518 |
| Co 59 -0.000763 0.042865 -0.016101 0.045795 |
| Fe 60 -0.033341 -0.000026 -0.010726 0.035024 |
| Ni 61 -0.006767 -0.070381 0.036214 0.079440 |
| Co 62 -0.021497 -0.051939 0.008052 0.056786 |
| Ni 63 -0.033344 -0.024845 -0.030100 0.051333 |
| Co 64 -0.006003 0.008854 -0.016400 0.019580 |
| Co 65 -0.009586 0.027120 -0.020362 0.035242 |
| Fe 66 0.008992 -0.002271 0.001956 0.009478 |
| Fe 67 -0.038499 -0.015201 -0.006911 0.041964 |
| Co 68 0.007469 0.012399 -0.068495 0.070008 |
| Co 69 0.009620 0.009205 -0.016550 0.021241 |
| Ni 70 0.013637 -0.016435 -0.011642 0.024323 |
| Ni 71 -0.059419 -0.014209 -0.018113 0.063723 |
| Fe 72 -0.033713 0.039478 -0.040103 0.065600 |
| Co 73 0.020218 0.064387 -0.019578 0.070269 |
| Co 74 0.032278 -0.072573 0.020199 0.081955 |
| Co 75 0.047529 0.027626 0.028247 0.061807 |
| Co 76 0.013092 -0.035645 -0.018005 0.042025 |
| Co 77 0.031285 0.008337 0.026793 0.042025 |
| Ni 78 0.003394 0.005356 0.028468 0.029166 |
| Ni 79 0.000972 -0.023466 -0.027382 0.036075 |
| Fe 80 0.018275 -0.016154 -0.030883 0.039353 |
| Fe 81 0.031397 0.025073 0.037877 0.055219 |
| Ni 82 0.092447 -0.002162 0.057176 0.108721 |
| Fe 83 -0.013915 -0.002640 -0.038189 0.040731 |
| Cr 84 -0.019591 0.025119 -0.038749 0.050163 |
| Ni 85 0.020376 0.129433 0.003494 0.131073 |
| Ni 86 0.009732 -0.097056 -0.016463 0.098922 |
| Cr 87 0.014726 -0.027179 -0.051679 0.060219 |
| Fe 88 -0.023357 -0.001223 0.003144 0.023599 |
| Ni 89 -0.013639 0.078694 0.071676 0.107314 |
| Ni 90 0.008832 -0.028662 -0.005162 0.030433 |
| Cr 91 0.008863 0.080646 0.008953 0.081624 |
| Cr 92 -0.003659 0.020138 -0.019828 0.028497 |
| Cr 93 -0.025577 -0.049518 0.043850 0.070916 |
| Ni 94 -0.020945 0.021645 0.006583 0.030831 |
| Co 95 -0.001805 -0.005538 -0.017114 0.018078 |
| Co 96 -0.036909 -0.036682 -0.004631 0.052243 |
| Fe 97 -0.026570 -0.024099 0.002790 0.035979 |
| Fe 98 0.010155 0.024868 0.047163 0.054276 |
| Ni 99 -0.010900 0.005163 -0.036043 0.038007 |
| Cr 100 0.009520 0.004120 -0.075499 0.076208 |
| Fe 101 -0.000571 0.054260 -0.014428 0.056149 |
| Ni 102 -0.005726 0.024407 0.017045 0.030316 |
| Fe 103 -0.027278 -0.003882 -0.037858 0.046823 |
| Co 104 -0.032966 0.004029 0.011462 0.035133 |
| Ni 105 0.001768 -0.033201 -0.029995 0.044778 |
| Ni 106 -0.006856 -0.019632 -0.031487 0.037734 |
| Cr 107 -0.003853 -0.019417 0.060674 0.063821 |
| Fe 108 0.026730 0.000892 0.020555 0.033731 |
| Cr 109 0.110152 0.007564 -0.032604 0.115125 |
| Fe 110 -0.011922 0.067805 0.046253 0.082939 |
| Fe 111 0.082468 0.008172 0.009810 0.083451 |
| Fe 112 0.038829 -0.043212 -0.041221 0.071233 |
| Cr 113 0.033898 0.058821 -0.016506 0.069867 |
| Cr 114 0.005476 -0.120446 -0.073180 0.141040 |
| Cr 115 -0.049846 -0.003418 0.067219 0.083754 |
| Cr 116 -0.049270 0.081012 0.099880 0.137718 |
| Ni 117 -0.027412 0.025708 0.036067 0.052088 |
| Fe 118 0.051391 0.030903 -0.019267 0.062986 |
| Cr 119 -0.035700 -0.038521 -0.025677 0.058461 |
| Fe 120 -0.000188 0.029139 -0.056580 0.063643 |
| Cr 121 -0.029702 -0.012507 0.004562 0.032549 |
| Cr 122 -0.040453 0.109454 -0.023454 0.119024 |
| Fe 123 -0.050904 0.011342 -0.023426 0.057172 |
| Ni 124 -0.024334 -0.056422 -0.099184 0.116675 |
| Fe 125 -0.050273 0.059992 0.039281 0.087575 |
| Fe 126 -0.035334 0.077847 0.008726 0.085935 |
| Ni 127 0.002400 -0.030212 0.001797 0.030360 |
| Fe 128 -0.048589 0.019318 0.009271 0.053104 |
| Cr 129 -0.024859 0.015400 0.084824 0.089723 |
| Co 130 -0.019766 0.018732 0.005891 0.027862 |
| Co 131 -0.044898 -0.024052 0.018334 0.054134 |
| Ni 132 -0.007889 0.003019 0.026335 0.027656 |
| Fe 133 0.020013 0.044129 0.044606 0.065860 |
| Ni 134 -0.005796 0.020470 -0.010377 0.023671 |
| Co 135 -0.036769 0.066230 0.027730 0.080668 |
| Fe 136 0.010804 0.016024 -0.030395 0.036019 |
| Ni 137 -0.081079 0.017483 -0.014061 0.084126 |
| Fe 138 -0.058648 -0.004527 0.021616 0.062669 |
| Co 139 -0.005038 -0.003125 0.032625 0.033160 |
| Co 140 0.024933 0.056116 0.035818 0.071088 |
| Co 141 0.000149 0.072004 0.028184 0.077324 |
| Ni 142 0.038331 0.034176 0.022912 0.056234 |
| Cr 143 0.044098 0.008819 -0.006153 0.045390 |
| Co 144 -0.084460 0.010372 0.041193 0.094540 |
| Fe 145 -0.015938 -0.001148 0.026774 0.031180 |
| Cr 146 -0.048403 0.012925 -0.017405 0.053036 |
| Cr 147 -0.019780 0.052672 -0.016021 0.058500 |
| Co 148 -0.026667 0.014541 -0.025745 0.039816 |
| Fe 149 0.011345 -0.024971 0.053531 0.060149 |
| Ni 150 -0.102298 -0.010052 0.037301 0.109350 |
| Cr 151 -0.054369 0.008067 -0.004345 0.055136 |
| Ni 152 -0.047472 -0.016147 -0.034884 0.061084 |
| Ni 153 -0.048272 -0.041898 -0.044173 0.077697 |
| Co 154 0.001579 0.075403 0.016460 0.077195 |
| Ni 155 0.092211 0.067070 0.031866 0.118392 |
| Fe 156 0.014917 -0.015323 0.018707 0.028412 |
| Fe 157 0.015367 -0.004286 0.017615 0.023765 |
| Cr 158 -0.023605 0.025948 -0.000296 0.035080 |
| Cr 159 -0.106453 -0.015973 0.023261 0.110130 |
| Co 160 -0.039081 0.069519 0.046287 0.092211 |
| Fe 161 0.035665 -0.042634 -0.007996 0.056157 |
| Co 162 -0.028626 0.002069 0.012382 0.031258 |
| Ni 163 -0.005455 0.018391 0.010715 0.021972 |
| Ni 164 -0.073216 -0.055428 -0.088707 0.127678 |
| Ni 165 -0.045646 -0.000912 0.045342 0.064346 |
| Cr 166 0.017265 0.034476 0.034938 0.052032 |
| Fe 167 0.021357 -0.027905 0.020428 0.040646 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| OPT 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -345.836 dE = 3.073033e+01 dH = 1.463499e+01 |
| 1 E = -342.262 dE = 3.573631e+00 dH = 1.182390e+01 |
| 2 E = -359.034 dE = 1.677170e+01 dH = 1.114672e+01 |
| 3 E = -370.405 dE = 1.137076e+01 dH = 4.032470e+00 |
| 4 E = -364.068 dE = 6.336900e+00 dH = 4.033367e+00 |
| 5 E = -355.958 dE = 8.110227e+00 dH = 1.812593e+00 |
| 6 E = -352.173 dE = 3.784956e+00 dH = 1.164977e+00 |
| 7 E = -346.558 dE = 5.614587e+00 dH = 9.592623e-01 |
| 8 E = -340.248 dE = 6.310563e+00 dH = 6.726559e-01 |
| 9 E = -336.862 dE = 3.386001e+00 dH = 5.999538e-01 |
| 10 E = -329.179 dE = 7.682902e+00 dH = 5.568422e-01 |
| 11 E = -321.584 dE = 7.595123e+00 dH = 4.473952e-01 |
| 12 E = -314.399 dE = 7.184512e+00 dH = 3.600054e-01 |
| 13 E = -307.678 dE = 6.721592e+00 dH = 2.275968e-01 |
| 14 E = -304.784 dE = 2.893858e+00 dH = 1.572693e-01 |
| 15 E = -303.855 dE = 9.282385e-01 dH = 1.155309e-01 |
| 16 E = -301.845 dE = 2.009958e+00 dH = 3.889624e-02 |
| 17 E = -299.868 dE = 1.977011e+00 dH = 2.611607e-02 |
| 18 E = -297.175 dE = 2.693538e+00 dH = 1.671733e-02 |
| 19 E = -294.493 dE = 2.682354e+00 dH = 1.337144e-02 |
| 20 E = -292.324 dE = 2.168434e+00 dH = 1.139370e-02 |
| 21 E = -290.4 dE = 1.924601e+00 dH = 1.800196e-02 |
| 22 E = -290.439 dE = 3.897607e-02 dH = 1.845234e-02 |
| 23 E = -290.208 dE = 2.304934e-01 dH = 1.453463e-02 |
| 24 E = -289.766 dE = 4.417091e-01 dH = 7.858616e-03 |
| 25 E = -289.992 dE = 2.258041e-01 dH = 5.038388e-03 |
| 26 E = -289.695 dE = 2.968810e-01 dH = 3.108220e-03 |
| 27 E = -289.553 dE = 1.424352e-01 dH = 2.748225e-03 |
| 28 E = -289.442 dE = 1.108225e-01 dH = 1.849392e-03 |
| 29 E = -289.412 dE = 3.011388e-02 dH = 1.752963e-03 |
| 30 E = -289.403 dE = 8.466620e-03 dH = 1.388672e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.044645 -0.012205 0.028127 0.054160 |
| Fe 1 0.122619 -0.015788 0.050465 0.133534 |
| Co 2 0.004560 -0.032097 0.017912 0.037039 |
| Co 3 0.041633 -0.034117 -0.050777 0.073997 |
| Ni 4 0.010210 -0.008672 0.016703 0.021411 |
| Fe 5 0.032880 -0.017425 -0.016612 0.040752 |
| Ni 6 0.173250 0.029878 0.103800 0.204163 |
| Cr 7 0.068697 0.035201 0.036317 0.085307 |
| Cr 8 0.020070 -0.015914 -0.003433 0.025843 |
| Ni 9 0.041387 -0.035817 -0.007258 0.055213 |
| Fe 10 -0.005000 0.031930 -0.061627 0.069587 |
| Cr 11 0.059836 0.010274 0.020744 0.064158 |
| Cr 12 -0.120737 -0.037191 -0.061271 0.140410 |
| Fe 13 0.009483 -0.019466 0.010105 0.023895 |
| Co 14 0.034456 0.051392 0.023555 0.066206 |
| Cr 15 -0.029067 -0.021021 0.059091 0.069127 |
| Cr 16 0.013789 -0.011497 -0.023938 0.029922 |
| Co 17 0.015056 -0.028379 0.032250 0.045521 |
| Cr 18 0.013650 -0.059679 0.004238 0.061367 |
| Co 19 -0.051570 0.015815 -0.008653 0.054630 |
| Ni 20 -0.113710 -0.055179 -0.097840 0.159835 |
| Fe 21 -0.032691 -0.020020 0.032421 0.050206 |
| Co 22 -0.006485 -0.007594 -0.014486 0.017595 |
| Fe 23 0.035525 -0.006210 0.053565 0.064574 |
| Fe 24 0.007297 0.010073 0.005795 0.013722 |
| Cr 25 0.003166 0.003576 -0.041204 0.041480 |
| Fe 26 -0.043083 -0.028336 0.030030 0.059673 |
| Cr 27 -0.035871 -0.076112 -0.004051 0.084239 |
| Co 28 0.050299 -0.027806 0.007389 0.057946 |
| Cr 29 0.074328 -0.080302 -0.099110 0.147634 |
| Ni 30 0.028632 -0.014699 0.020563 0.038193 |
| Co 31 0.059465 0.010054 0.003592 0.060416 |
| Co 32 0.053787 -0.004433 -0.037584 0.065767 |
| Ni 33 0.019803 -0.030237 0.014428 0.038918 |
| Co 34 0.002602 0.013792 0.004180 0.014645 |
| Cr 35 -0.008634 0.013517 -0.059944 0.062053 |
| Cr 36 -0.021071 -0.044204 -0.048225 0.068728 |
| Ni 37 -0.011270 -0.038514 -0.006326 0.040625 |
| Co 38 0.032125 -0.052180 -0.004987 0.061479 |
| Cr 39 -0.035409 0.005055 -0.090979 0.097757 |
| Cr 40 0.080382 0.056415 0.025092 0.101358 |
| Co 41 0.003255 -0.025491 -0.028418 0.038314 |
| Ni 42 0.002814 -0.044403 -0.054593 0.070427 |
| Fe 43 0.004101 0.003413 0.044487 0.044806 |
| Co 44 0.020584 -0.006857 -0.009342 0.023622 |
| Ni 45 -0.001434 0.016672 0.004013 0.017208 |
| Cr 46 -0.029575 -0.068753 -0.019168 0.077260 |
| Ni 47 -0.065250 -0.029893 -0.010413 0.072523 |
| Fe 48 -0.075962 -0.004672 -0.071297 0.104285 |
| Co 49 0.080697 0.038440 0.036733 0.096639 |
| Cr 50 -0.054347 0.008027 -0.006694 0.055343 |
| Co 51 0.029629 0.039047 -0.016388 0.051683 |
| Co 52 0.030010 0.010906 0.001105 0.031950 |
| Cr 53 0.000410 -0.084399 0.046648 0.096434 |
| Cr 54 0.036321 0.022371 0.067404 0.079768 |
| Cr 55 -0.069799 0.003523 0.156997 0.171850 |
| Co 56 0.011931 -0.055470 -0.015337 0.058775 |
| Ni 57 0.081151 -0.017369 0.064409 0.105051 |
| Ni 58 0.024155 -0.015310 0.015984 0.032762 |
| Co 59 0.015033 0.022138 0.012719 0.029628 |
| Fe 60 -0.025642 -0.003833 -0.003597 0.026176 |
| Ni 61 -0.014290 -0.022780 0.015594 0.031086 |
| Co 62 0.002820 0.008726 -0.024075 0.025763 |
| Ni 63 -0.001039 -0.012223 -0.009297 0.015392 |
| Co 64 0.009766 0.006584 -0.035878 0.037762 |
| Co 65 0.024374 -0.001097 -0.000807 0.024412 |
| Fe 66 0.024378 0.004803 -0.007023 0.025820 |
| Fe 67 -0.010012 0.013500 0.008133 0.018672 |
| Co 68 0.024989 -0.007821 -0.018392 0.031998 |
| Co 69 -0.000178 -0.017357 -0.011341 0.020734 |
| Ni 70 0.036193 -0.027767 -0.007592 0.046245 |
| Ni 71 -0.095164 -0.035642 -0.023060 0.104204 |
| Fe 72 0.026082 0.025660 -0.018797 0.041135 |
| Co 73 0.031126 0.017637 -0.021564 0.041772 |
| Co 74 0.058353 -0.000208 0.028271 0.064841 |
| Co 75 0.017805 0.045886 -0.025146 0.055271 |
| Co 76 -0.000139 0.000939 -0.039633 0.039645 |
| Co 77 -0.012771 0.001796 0.020153 0.023926 |
| Ni 78 0.060063 0.035866 -0.000134 0.069957 |
| Ni 79 0.005194 -0.005206 -0.033787 0.034578 |
| Fe 80 -0.011309 -0.008185 -0.000128 0.013961 |
| Fe 81 -0.008640 0.016855 -0.003322 0.019230 |
| Ni 82 0.053312 0.022752 0.064453 0.086683 |
| Fe 83 -0.033289 -0.018087 -0.003160 0.038017 |
| Cr 84 -0.040850 -0.011538 -0.066009 0.078480 |
| Ni 85 0.020217 0.133638 0.048237 0.143508 |
| Ni 86 0.000293 -0.065998 -0.074785 0.099743 |
| Cr 87 -0.053527 -0.054532 0.018051 0.078515 |
| Fe 88 -0.022902 -0.030045 -0.011110 0.039378 |
| Ni 89 -0.016685 0.034573 -0.004628 0.038667 |
| Ni 90 0.044058 0.077427 0.001108 0.089091 |
| Cr 91 0.005251 -0.079997 0.014744 0.081514 |
| Cr 92 -0.095320 -0.056071 -0.052417 0.122382 |
| Cr 93 -0.014544 0.001935 0.045821 0.048112 |
| Ni 94 0.004351 -0.034240 0.006281 0.035082 |
| Co 95 0.006570 0.012962 0.013932 0.020132 |
| Co 96 -0.027652 -0.039542 0.009579 0.049193 |
| Fe 97 -0.006518 0.023424 0.051661 0.057097 |
| Fe 98 -0.012544 -0.006916 0.015551 0.021143 |
| Ni 99 0.016335 0.047110 -0.022000 0.054500 |
| Cr 100 0.069900 0.024366 -0.057270 0.093593 |
| Fe 101 0.005210 0.024723 -0.024094 0.034913 |
| Ni 102 -0.007100 -0.033541 0.003346 0.034448 |
| Fe 103 0.017845 0.045143 -0.022739 0.053604 |
| Co 104 -0.029091 0.018234 -0.035479 0.049371 |
| Ni 105 0.003222 0.001580 -0.034743 0.034928 |
| Ni 106 -0.010587 -0.016438 -0.027674 0.033884 |
| Cr 107 -0.007135 0.002144 -0.037249 0.037986 |
| Fe 108 0.060886 -0.023023 0.025312 0.069842 |
| Cr 109 0.047533 -0.024956 0.035460 0.064339 |
| Fe 110 -0.011336 0.034280 0.047806 0.059908 |
| Fe 111 0.016072 -0.002940 -0.011211 0.019815 |
| Fe 112 -0.015327 -0.021369 -0.035623 0.044278 |
| Cr 113 -0.009813 -0.010397 -0.011731 0.018494 |
| Cr 114 -0.004875 -0.005696 -0.055489 0.055993 |
| Cr 115 -0.016070 0.087602 0.128703 0.156514 |
| Cr 116 0.012470 -0.033947 -0.020167 0.041408 |
| Ni 117 0.010042 0.025670 -0.014696 0.031237 |
| Fe 118 0.035437 0.035594 -0.025531 0.056343 |
| Cr 119 0.160952 0.079203 -0.166223 0.244559 |
| Fe 120 0.024639 -0.054263 -0.042408 0.073144 |
| Cr 121 0.022642 0.039416 0.050799 0.068168 |
| Cr 122 -0.096436 0.033760 -0.045698 0.111928 |
| Fe 123 -0.024235 0.035470 0.041092 0.059448 |
| Ni 124 -0.012697 -0.005613 0.017353 0.022223 |
| Fe 125 -0.012273 -0.043386 -0.005349 0.045405 |
| Fe 126 -0.031374 0.094503 0.019029 0.101377 |
| Ni 127 -0.076368 -0.025984 -0.069654 0.106579 |
| Fe 128 -0.021210 -0.030031 0.007354 0.037494 |
| Cr 129 -0.031052 -0.056071 -0.032532 0.071878 |
| Co 130 -0.009848 0.001863 0.000962 0.010069 |
| Co 131 -0.033502 -0.018452 0.032107 0.049937 |
| Ni 132 0.001929 0.010017 0.038420 0.039751 |
| Fe 133 0.025630 0.039341 0.060801 0.076820 |
| Ni 134 -0.028606 0.032065 -0.012259 0.044685 |
| Co 135 -0.062244 0.041390 0.046353 0.087955 |
| Fe 136 -0.046527 -0.002565 0.005133 0.046879 |
| Ni 137 -0.078867 -0.038999 -0.001080 0.087989 |
| Fe 138 -0.070118 -0.005311 0.020660 0.073291 |
| Co 139 -0.072239 0.002403 -0.001883 0.072303 |
| Co 140 0.022436 0.081056 0.025188 0.087794 |
| Co 141 -0.007819 0.096898 -0.000705 0.097215 |
| Ni 142 0.023044 0.019271 0.033559 0.045040 |
| Cr 143 0.005542 0.019841 0.031426 0.037576 |
| Co 144 -0.051696 0.029481 -0.015693 0.061546 |
| Fe 145 -0.059136 -0.011584 -0.022251 0.064237 |
| Cr 146 -0.089554 0.006073 0.017450 0.091441 |
| Cr 147 -0.043059 0.069751 -0.026685 0.086205 |
| Co 148 -0.013744 0.015617 0.009042 0.022684 |
| Fe 149 0.003738 -0.000433 0.033488 0.033699 |
| Ni 150 -0.060017 0.018242 0.023176 0.066873 |
| Cr 151 -0.038308 -0.042836 -0.009358 0.058224 |
| Ni 152 -0.037095 0.028785 -0.011101 0.048248 |
| Ni 153 -0.037017 -0.049185 -0.065740 0.090062 |
| Co 154 0.004144 0.084347 0.007647 0.084795 |
| Ni 155 0.084941 0.043569 0.029160 0.099818 |
| Fe 156 -0.010633 -0.003029 0.022220 0.024819 |
| Fe 157 -0.026028 -0.010709 -0.008755 0.029475 |
| Cr 158 -0.056765 0.042287 -0.015591 0.072481 |
| Cr 159 -0.125680 -0.008382 0.001618 0.125969 |
| Co 160 -0.018072 0.072456 0.059618 0.095555 |
| Fe 161 0.014468 -0.010299 -0.023135 0.029166 |
| Co 162 -0.052075 0.035188 0.017949 0.065362 |
| Ni 163 -0.088675 -0.054793 -0.028835 0.108153 |
| Ni 164 -0.001138 0.041183 0.005644 0.041583 |
| Ni 165 -0.077176 -0.051593 -0.009842 0.093353 |
| Cr 166 -0.029765 -0.038433 0.005827 0.048959 |
| Fe 167 0.016590 0.002326 0.021258 0.027065 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| OPT 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -312.287 dE = 1.847775e+01 dH = 9.484669e+00 |
| 1 E = -304.727 dE = 7.560090e+00 dH = 1.070280e+01 |
| 2 E = -316.75 dE = 1.202332e+01 dH = 1.038151e+01 |
| 3 E = -330.338 dE = 1.358818e+01 dH = 2.958636e+00 |
| 4 E = -326.787 dE = 3.551716e+00 dH = 1.806480e+00 |
| 5 E = -321.647 dE = 5.139243e+00 dH = 1.422673e+00 |
| 6 E = -319.968 dE = 1.679782e+00 dH = 7.313664e-01 |
| 7 E = -317.555 dE = 2.412620e+00 dH = 6.718768e-01 |
| 8 E = -315.331 dE = 2.224111e+00 dH = 4.390888e-01 |
| 9 E = -312.802 dE = 2.528542e+00 dH = 2.841530e-01 |
| 10 E = -309.498 dE = 3.304273e+00 dH = 2.528828e-01 |
| 11 E = -304.521 dE = 4.977100e+00 dH = 2.175084e-01 |
| 12 E = -301.514 dE = 3.006485e+00 dH = 1.919106e-01 |
| 13 E = -298.105 dE = 3.409098e+00 dH = 1.091069e-01 |
| 14 E = -297.317 dE = 7.883253e-01 dH = 6.687983e-02 |
| 15 E = -296.379 dE = 9.376567e-01 dH = 3.061019e-02 |
| 16 E = -295.447 dE = 9.324509e-01 dH = 2.462948e-02 |
| 17 E = -294.613 dE = 8.334846e-01 dH = 1.763183e-02 |
| 18 E = -293.694 dE = 9.190902e-01 dH = 1.010358e-02 |
| 19 E = -292.585 dE = 1.108879e+00 dH = 1.536040e-02 |
| 20 E = -291.074 dE = 1.511276e+00 dH = 9.710777e-03 |
| 21 E = -289.783 dE = 1.290722e+00 dH = 1.237147e-02 |
| 22 E = -289.269 dE = 5.140748e-01 dH = 1.078922e-02 |
| 23 E = -289.349 dE = 7.994872e-02 dH = 7.326432e-03 |
| 24 E = -289.398 dE = 4.827843e-02 dH = 3.937212e-03 |
| 25 E = -289.457 dE = 5.918951e-02 dH = 6.403940e-03 |
| 26 E = -289.57 dE = 1.137073e-01 dH = 5.138717e-03 |
| 27 E = -289.56 dE = 1.003008e-02 dH = 1.511674e-03 |
| 28 E = -289.519 dE = 4.101223e-02 dH = 1.195446e-03 |
| 29 E = -289.501 dE = 1.894050e-02 dH = 1.228320e-03 |
| 30 E = -289.466 dE = 3.494405e-02 dH = 1.106328e-03 |
| 31 E = -289.493 dE = 2.699463e-02 dH = 1.152396e-03 |
| 32 E = -289.477 dE = 1.578326e-02 dH = 1.081050e-03 |
| 33 E = -289.462 dE = 1.500449e-02 dH = 8.194955e-04 |
| 34 E = -289.458 dE = 4.111170e-03 dH = 8.283589e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.027215 0.017744 0.055493 0.064304 |
| Fe 1 0.110332 -0.029118 -0.013788 0.114940 |
| Co 2 0.007725 -0.022033 0.000901 0.023365 |
| Co 3 0.026662 -0.008169 -0.034271 0.044182 |
| Ni 4 0.098108 0.041160 0.049650 0.117407 |
| Fe 5 0.039287 0.017798 -0.018869 0.047077 |
| Ni 6 -0.044364 -0.063554 -0.036829 0.085812 |
| Cr 7 -0.007315 0.030358 0.073075 0.079468 |
| Cr 8 0.031166 0.008576 0.046292 0.056461 |
| Ni 9 -0.004019 -0.031191 0.007730 0.032385 |
| Fe 10 -0.005339 0.024058 -0.021424 0.032654 |
| Cr 11 0.052582 0.033067 -0.024699 0.066846 |
| Cr 12 -0.071847 0.038204 -0.018939 0.083548 |
| Fe 13 0.008601 -0.033110 0.010775 0.035866 |
| Co 14 -0.000843 -0.008101 0.067268 0.067760 |
| Cr 15 0.041264 0.012780 0.052272 0.067811 |
| Cr 16 0.030988 -0.126940 -0.077973 0.152164 |
| Co 17 0.004300 -0.033046 0.033779 0.047451 |
| Cr 18 0.026418 -0.057961 0.009495 0.064402 |
| Co 19 -0.015161 0.003977 -0.037037 0.040217 |
| Ni 20 -0.001625 0.026016 0.071018 0.075651 |
| Fe 21 -0.030157 -0.058354 0.060222 0.089114 |
| Co 22 0.015320 0.009213 -0.054190 0.057063 |
| Fe 23 0.029749 -0.008853 0.016128 0.034979 |
| Fe 24 0.015848 0.011944 0.024905 0.031845 |
| Cr 25 0.003893 -0.013626 0.012730 0.019049 |
| Fe 26 0.001351 -0.011438 0.039070 0.040733 |
| Cr 27 0.014855 -0.062080 -0.034654 0.072632 |
| Co 28 0.052445 -0.043355 -0.006919 0.068396 |
| Cr 29 0.032622 0.056130 -0.020909 0.068205 |
| Ni 30 -0.016976 -0.044667 0.026239 0.054514 |
| Co 31 0.046913 0.005392 -0.017947 0.050518 |
| Co 32 0.072235 -0.008132 -0.029522 0.078457 |
| Ni 33 -0.111248 -0.112044 -0.057256 0.167954 |
| Co 34 0.019074 0.008376 -0.000070 0.020832 |
| Cr 35 -0.006081 -0.080230 -0.025934 0.084536 |
| Cr 36 -0.001123 -0.013276 0.018381 0.022702 |
| Ni 37 0.028307 -0.066717 -0.024364 0.076460 |
| Co 38 0.027434 -0.033042 -0.014547 0.045343 |
| Cr 39 0.027399 0.042954 -0.065642 0.083095 |
| Cr 40 0.099404 0.040389 -0.003899 0.107367 |
| Co 41 0.048105 0.025610 0.016046 0.056811 |
| Ni 42 0.129735 -0.030716 -0.057154 0.145056 |
| Fe 43 -0.006295 -0.005422 0.000473 0.008322 |
| Co 44 0.014008 0.020575 -0.009680 0.026707 |
| Ni 45 -0.024213 -0.009974 -0.056674 0.062432 |
| Cr 46 -0.025617 -0.031612 -0.002560 0.040768 |
| Ni 47 0.031492 -0.026246 0.067569 0.079032 |
| Fe 48 0.048901 0.008164 0.016412 0.052223 |
| Co 49 0.058689 0.069427 0.038204 0.098611 |
| Cr 50 -0.022389 -0.057643 0.070860 0.094049 |
| Co 51 -0.007509 0.030163 0.013395 0.033847 |
| Co 52 0.029640 -0.029833 0.042113 0.059515 |
| Cr 53 -0.022910 0.073407 -0.036709 0.085211 |
| Cr 54 -0.157531 -0.097550 -0.084528 0.203659 |
| Cr 55 0.022642 0.046332 0.024055 0.056903 |
| Co 56 0.001569 -0.030438 0.012584 0.032974 |
| Ni 57 0.029046 -0.013797 0.060382 0.068411 |
| Ni 58 0.042805 0.024556 0.037578 0.062028 |
| Co 59 0.046932 -0.052832 0.050962 0.087127 |
| Fe 60 -0.015035 0.005310 0.013442 0.020855 |
| Ni 61 -0.061360 0.021708 0.013544 0.066481 |
| Co 62 0.001704 0.015611 0.020011 0.025437 |
| Ni 63 0.042082 -0.011667 0.012876 0.045528 |
| Co 64 0.039723 -0.016328 -0.032477 0.053845 |
| Co 65 0.045082 -0.017536 0.011579 0.049739 |
| Fe 66 0.029466 0.015544 -0.012711 0.035658 |
| Fe 67 0.034758 0.037053 0.011117 0.052007 |
| Co 68 0.032956 -0.007052 0.017368 0.037914 |
| Co 69 -0.025419 -0.018606 -0.037636 0.049080 |
| Ni 70 0.052672 -0.021026 -0.001508 0.056734 |
| Ni 71 -0.043807 -0.030806 -0.021114 0.057566 |
| Fe 72 0.062377 -0.009483 0.005143 0.063303 |
| Co 73 0.037742 -0.016881 0.004383 0.041577 |
| Co 74 0.040861 0.059621 0.037943 0.081633 |
| Co 75 0.015451 0.021982 -0.010934 0.029008 |
| Co 76 -0.000920 0.020354 -0.011974 0.023633 |
| Co 77 -0.019489 -0.017193 -0.025607 0.036485 |
| Ni 78 -0.002607 0.012804 -0.061514 0.062886 |
| Ni 79 0.048403 0.013307 0.002247 0.050249 |
| Fe 80 -0.023985 0.008406 -0.000911 0.025432 |
| Fe 81 -0.044313 0.023851 -0.055868 0.075191 |
| Ni 82 0.014057 0.031463 0.002531 0.034553 |
| Fe 83 0.023721 -0.019441 -0.037203 0.048215 |
| Cr 84 -0.041528 -0.024517 -0.048853 0.068646 |
| Ni 85 -0.023043 -0.014308 0.035324 0.044536 |
| Ni 86 -0.016194 0.036968 -0.002988 0.040470 |
| Cr 87 -0.071438 -0.023238 -0.014184 0.076450 |
| Fe 88 -0.043439 -0.041436 0.022834 0.064229 |
| Ni 89 -0.048636 0.043020 -0.012088 0.066048 |
| Ni 90 -0.056911 -0.012272 -0.021875 0.062193 |
| Cr 91 -0.037031 0.041768 -0.015267 0.057870 |
| Cr 92 0.078882 0.021362 -0.067311 0.105875 |
| Cr 93 0.010442 -0.033474 0.000635 0.035071 |
| Ni 94 -0.080678 -0.072350 -0.047997 0.118521 |
| Co 95 -0.002422 -0.003463 -0.013441 0.014089 |
| Co 96 -0.003742 0.019979 -0.009558 0.022462 |
| Fe 97 -0.019587 0.013990 0.005754 0.024748 |
| Fe 98 -0.006687 -0.012551 -0.013692 0.019741 |
| Ni 99 0.022745 0.049176 0.020431 0.057906 |
| Cr 100 0.142270 0.077555 -0.103740 0.192400 |
| Fe 101 0.001884 -0.001616 -0.013478 0.013705 |
| Ni 102 -0.019881 -0.044664 0.042687 0.064902 |
| Fe 103 -0.006359 -0.008099 0.021400 0.023748 |
| Co 104 -0.030391 -0.009661 0.013466 0.034616 |
| Ni 105 0.014351 0.024189 -0.025082 0.037685 |
| Ni 106 -0.025153 0.000514 -0.048474 0.054614 |
| Cr 107 0.006848 0.024362 -0.038567 0.046128 |
| Fe 108 0.067658 -0.022863 0.050601 0.087526 |
| Cr 109 -0.049112 -0.023780 -0.009250 0.055345 |
| Fe 110 0.013843 -0.001418 0.024215 0.027929 |
| Fe 111 -0.082897 -0.006446 -0.027352 0.087531 |
| Fe 112 -0.059018 0.009529 -0.054931 0.081187 |
| Cr 113 -0.004944 0.060178 -0.084941 0.104215 |
| Cr 114 0.012978 0.071551 0.008706 0.073237 |
| Cr 115 0.060692 -0.112586 -0.046456 0.136078 |
| Cr 116 0.044056 0.042575 -0.013346 0.062703 |
| Ni 117 -0.044782 -0.025564 -0.021655 0.055928 |
| Fe 118 -0.017813 0.038523 -0.015151 0.045065 |
| Cr 119 -0.010347 -0.054728 0.021632 0.059750 |
| Fe 120 0.041607 -0.012441 -0.030982 0.053346 |
| Cr 121 -0.015631 -0.000613 0.031769 0.035411 |
| Cr 122 0.034903 -0.091378 -0.023901 0.100695 |
| Fe 123 -0.054727 0.002241 0.013573 0.056429 |
| Ni 124 -0.048048 0.007900 0.031667 0.058084 |
| Fe 125 -0.030327 -0.034163 -0.014914 0.048055 |
| Fe 126 -0.030880 0.051266 -0.001535 0.059867 |
| Ni 127 -0.029305 0.037505 -0.001975 0.047637 |
| Fe 128 0.011392 -0.063457 -0.012059 0.065589 |
| Cr 129 -0.073490 -0.030245 0.000051 0.079470 |
| Co 130 -0.026956 -0.046112 0.017411 0.056179 |
| Co 131 -0.013959 -0.004268 0.027293 0.030951 |
| Ni 132 0.037062 0.051866 0.058795 0.086721 |
| Fe 133 -0.003964 0.044716 0.037669 0.058602 |
| Ni 134 -0.171636 -0.023913 -0.074920 0.188795 |
| Co 135 -0.036834 0.022884 0.004913 0.043641 |
| Fe 136 -0.073376 -0.010055 0.020376 0.076814 |
| Ni 137 -0.002219 -0.033911 0.011663 0.035929 |
| Fe 138 -0.078977 -0.017204 -0.002898 0.080881 |
| Co 139 -0.068705 0.032218 -0.015705 0.077492 |
| Co 140 0.024859 0.068773 0.005726 0.073351 |
| Co 141 0.019345 0.066076 0.014602 0.070381 |
| Ni 142 -0.050055 -0.026921 0.012823 0.058264 |
| Cr 143 -0.035521 0.121908 0.092768 0.157255 |
| Co 144 -0.016123 0.019357 -0.062631 0.067508 |
| Fe 145 -0.064112 0.004721 -0.035593 0.073481 |
| Cr 146 -0.078360 -0.001879 0.007168 0.078709 |
| Cr 147 -0.097356 0.042314 0.017818 0.107639 |
| Co 148 -0.008314 0.026586 0.063464 0.069308 |
| Fe 149 0.005646 0.005346 0.006039 0.009845 |
| Ni 150 0.002173 0.012499 0.022524 0.025851 |
| Cr 151 -0.036248 -0.010696 0.046753 0.060118 |
| Ni 152 -0.011440 0.025362 -0.006940 0.028675 |
| Ni 153 0.006456 0.043595 -0.019298 0.048110 |
| Co 154 0.043430 0.077656 -0.042390 0.098558 |
| Ni 155 -0.003137 0.008785 0.010125 0.013768 |
| Fe 156 -0.018801 0.006601 0.002840 0.020127 |
| Fe 157 -0.052533 -0.005806 -0.008965 0.053607 |
| Cr 158 -0.081799 0.056094 0.022622 0.101732 |
| Cr 159 -0.080346 -0.009916 -0.041711 0.091069 |
| Co 160 0.003235 0.103876 0.070505 0.125585 |
| Fe 161 0.017431 0.036298 -0.007814 0.041017 |
| Co 162 -0.036059 0.016889 -0.009134 0.040852 |
| Ni 163 -0.068486 0.005269 -0.019313 0.071352 |
| Ni 164 0.007520 0.028303 0.045344 0.053978 |
| Ni 165 0.018052 -0.014977 -0.027916 0.036462 |
| Cr 166 -0.102210 -0.077493 -0.014236 0.129053 |
| Fe 167 0.020449 -0.002223 0.023745 0.031416 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| OPT 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -345.312 dE = 2.516273e+01 dH = 1.180124e+01 |
| 1 E = -330.567 dE = 1.474510e+01 dH = 5.453477e+00 |
| 2 E = -328.052 dE = 2.514652e+00 dH = 5.419488e+00 |
| 3 E = -332.35 dE = 4.297558e+00 dH = 3.420900e+00 |
| 4 E = -332.093 dE = 2.567042e-01 dH = 5.374790e+00 |
| 5 E = -327.827 dE = 4.266008e+00 dH = 1.659259e+00 |
| 6 E = -325.262 dE = 2.564446e+00 dH = 6.422045e-01 |
| 7 E = -322.412 dE = 2.850139e+00 dH = 5.358436e-01 |
| 8 E = -320.089 dE = 2.323346e+00 dH = 4.515014e-01 |
| 9 E = -317.107 dE = 2.982352e+00 dH = 2.478642e-01 |
| 10 E = -312.936 dE = 4.170402e+00 dH = 2.075672e-01 |
| 11 E = -308.91 dE = 4.026750e+00 dH = 2.518891e-01 |
| 12 E = -304.083 dE = 4.826686e+00 dH = 2.030375e-01 |
| 13 E = -300.336 dE = 3.746468e+00 dH = 1.544342e-01 |
| 14 E = -298.392 dE = 1.944608e+00 dH = 8.056036e-02 |
| 15 E = -297.068 dE = 1.323265e+00 dH = 5.079217e-02 |
| 16 E = -296.025 dE = 1.043058e+00 dH = 3.770909e-02 |
| 17 E = -295.123 dE = 9.023135e-01 dH = 2.087954e-02 |
| 18 E = -294.102 dE = 1.021126e+00 dH = 1.015474e-02 |
| 19 E = -292.819 dE = 1.282490e+00 dH = 1.212167e-02 |
| 20 E = -290.795 dE = 2.024391e+00 dH = 1.307027e-02 |
| 21 E = -289.52 dE = 1.275052e+00 dH = 1.164274e-02 |
| 22 E = -288.916 dE = 6.038935e-01 dH = 1.381084e-02 |
| 23 E = -288.827 dE = 8.962727e-02 dH = 7.902783e-03 |
| 24 E = -289.359 dE = 5.325686e-01 dH = 5.127524e-03 |
| 25 E = -289.423 dE = 6.358720e-02 dH = 3.664059e-03 |
| 26 E = -289.401 dE = 2.167830e-02 dH = 1.879876e-03 |
| 27 E = -289.339 dE = 6.223536e-02 dH = 1.183629e-03 |
| 28 E = -289.378 dE = 3.878687e-02 dH = 1.681951e-03 |
| 29 E = -289.384 dE = 6.681131e-03 dH = 1.604605e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.032182 0.017506 0.058411 0.068949 |
| Fe 1 0.058576 -0.053926 -0.019763 0.082035 |
| Co 2 0.027823 -0.004726 -0.016611 0.032747 |
| Co 3 -0.007715 0.014562 -0.011222 0.019938 |
| Ni 4 0.008133 0.047874 -0.039445 0.062562 |
| Fe 5 0.038095 0.018972 0.002059 0.042607 |
| Ni 6 0.036477 -0.002501 -0.022564 0.042965 |
| Cr 7 0.101190 0.006543 -0.024966 0.104429 |
| Cr 8 0.004878 0.006378 0.061195 0.061720 |
| Ni 9 -0.006371 -0.018889 -0.023163 0.030560 |
| Fe 10 0.012460 -0.006223 0.016718 0.021759 |
| Cr 11 0.004447 0.050326 -0.042034 0.065722 |
| Cr 12 -0.022865 0.018447 0.017134 0.034010 |
| Fe 13 -0.002407 0.031699 0.008943 0.033024 |
| Co 14 0.008214 -0.030720 0.059570 0.067526 |
| Cr 15 0.027590 -0.031855 0.025835 0.049430 |
| Cr 16 0.026755 -0.035420 0.010804 0.045685 |
| Co 17 0.003690 -0.069479 0.010413 0.070352 |
| Cr 18 -0.007197 0.018848 0.000670 0.020187 |
| Co 19 -0.005975 -0.001683 -0.018278 0.019303 |
| Ni 20 -0.081942 -0.029705 0.039501 0.095694 |
| Fe 21 -0.011595 -0.062920 0.019368 0.066846 |
| Co 22 0.037247 0.003778 -0.005188 0.037796 |
| Fe 23 0.010684 -0.009500 -0.061298 0.062943 |
| Fe 24 0.022753 -0.001175 0.043657 0.049245 |
| Cr 25 0.011043 -0.020445 0.038998 0.045396 |
| Fe 26 0.041329 -0.009806 0.012729 0.044343 |
| Cr 27 0.026773 -0.002188 -0.016796 0.031681 |
| Co 28 0.040382 0.002800 -0.013955 0.042817 |
| Cr 29 -0.009012 0.031723 0.019777 0.038454 |
| Ni 30 -0.016950 -0.010580 0.043510 0.047878 |
| Co 31 0.035593 -0.032968 -0.019326 0.052223 |
| Co 32 0.061374 -0.022381 0.007972 0.065812 |
| Ni 33 -0.113906 -0.068947 -0.080203 0.155438 |
| Co 34 0.017769 -0.029919 -0.022158 0.041253 |
| Cr 35 -0.018824 -0.061243 0.010996 0.065007 |
| Cr 36 -0.022826 0.002620 0.069674 0.073365 |
| Ni 37 0.078685 -0.029864 -0.020632 0.086653 |
| Co 38 0.015077 -0.013076 -0.020031 0.028276 |
| Cr 39 0.030609 0.014250 0.013538 0.036376 |
| Cr 40 0.065499 -0.033309 -0.035047 0.081412 |
| Co 41 0.049773 0.013576 0.040245 0.065432 |
| Ni 42 0.113292 -0.006179 -0.017797 0.114847 |
| Fe 43 0.002718 -0.011991 -0.022948 0.026034 |
| Co 44 -0.027499 0.010985 0.029024 0.041464 |
| Ni 45 -0.014101 -0.037581 -0.064811 0.076234 |
| Cr 46 -0.010267 -0.001944 -0.009277 0.013974 |
| Ni 47 0.028549 -0.027556 0.028148 0.048649 |
| Fe 48 0.046021 -0.016904 0.038300 0.062213 |
| Co 49 -0.006643 0.030099 0.013742 0.033748 |
| Cr 50 -0.017231 -0.078464 0.058375 0.099304 |
| Co 51 -0.018210 -0.002888 0.015370 0.024004 |
| Co 52 -0.007242 -0.042738 0.052126 0.067795 |
| Cr 53 -0.051158 0.057668 -0.045375 0.089452 |
| Cr 54 -0.066090 -0.010296 -0.061433 0.090818 |
| Cr 55 0.047150 0.041415 0.032170 0.070521 |
| Co 56 -0.015656 0.003770 0.055072 0.057378 |
| Ni 57 0.022612 -0.000645 0.017977 0.028894 |
| Ni 58 0.056766 0.039753 0.041262 0.080655 |
| Co 59 0.050786 -0.064620 0.046544 0.094453 |
| Fe 60 -0.005877 0.015118 0.011836 0.020079 |
| Ni 61 -0.070771 0.040408 -0.045614 0.093392 |
| Co 62 0.011363 0.017813 0.022259 0.030690 |
| Ni 63 0.025193 -0.003541 0.010428 0.027495 |
| Co 64 0.024231 -0.046804 0.006980 0.053165 |
| Co 65 0.063612 -0.018438 0.005529 0.066461 |
| Fe 66 0.028932 0.026143 0.000865 0.039003 |
| Fe 67 0.040756 0.024730 0.003867 0.047828 |
| Co 68 -0.013081 -0.009567 0.066920 0.068854 |
| Co 69 -0.046377 -0.035538 -0.026984 0.064358 |
| Ni 70 0.029896 0.007732 -0.014371 0.034060 |
| Ni 71 -0.017604 -0.037424 -0.031152 0.051777 |
| Fe 72 0.032759 -0.015729 0.001722 0.036381 |
| Co 73 0.035819 -0.024018 0.005711 0.043503 |
| Co 74 0.012216 0.069908 0.013694 0.072277 |
| Co 75 -0.011332 -0.007786 -0.028354 0.031511 |
| Co 76 0.010295 0.018293 -0.004698 0.021510 |
| Co 77 -0.024309 -0.035177 -0.044854 0.061969 |
| Ni 78 -0.019931 -0.041964 -0.093091 0.104039 |
| Ni 79 0.040323 0.005713 0.017323 0.044257 |
| Fe 80 -0.004717 0.027509 -0.016222 0.032283 |
| Fe 81 -0.012900 0.005766 -0.064827 0.066349 |
| Ni 82 -0.033577 0.025494 -0.015826 0.045031 |
| Fe 83 0.025990 -0.002790 0.002579 0.026266 |
| Cr 84 0.047265 0.015704 0.059892 0.077896 |
| Ni 85 -0.091439 -0.093576 -0.002674 0.130861 |
| Ni 86 -0.045278 0.073803 0.022911 0.089565 |
| Cr 87 -0.025164 0.010955 -0.066262 0.071721 |
| Fe 88 -0.019039 -0.018859 0.033623 0.042996 |
| Ni 89 -0.036600 -0.028853 0.037241 0.059657 |
| Ni 90 -0.086704 -0.040407 -0.029683 0.100157 |
| Cr 91 -0.057456 0.065327 -0.009372 0.087502 |
| Cr 92 0.089694 0.046885 0.047235 0.111689 |
| Cr 93 -0.005801 -0.025883 -0.064203 0.069467 |
| Ni 94 -0.070780 -0.007707 -0.064622 0.096152 |
| Co 95 -0.047185 0.014865 -0.024615 0.055256 |
| Co 96 -0.048294 -0.006255 -0.011114 0.049950 |
| Fe 97 -0.043903 0.003635 -0.007286 0.044651 |
| Fe 98 0.013461 0.030089 -0.048610 0.058732 |
| Ni 99 0.033926 0.037180 0.024586 0.056016 |
| Cr 100 -0.114463 0.020470 0.088968 0.146411 |
| Fe 101 -0.008714 0.016607 0.005614 0.019577 |
| Ni 102 -0.032374 -0.027565 0.017333 0.045917 |
| Fe 103 -0.056994 -0.029875 0.024507 0.068858 |
| Co 104 -0.040922 -0.004927 -0.003252 0.041346 |
| Ni 105 0.025990 0.032858 -0.017812 0.045524 |
| Ni 106 -0.021153 0.041442 -0.088158 0.099683 |
| Cr 107 -0.008597 0.023525 -0.019361 0.031657 |
| Fe 108 0.043645 -0.002828 0.011981 0.045347 |
| Cr 109 -0.033398 -0.017071 -0.010743 0.039016 |
| Fe 110 0.002419 -0.048887 -0.014461 0.051038 |
| Fe 111 -0.083382 0.000864 -0.007818 0.083752 |
| Fe 112 -0.052270 0.053698 0.000022 0.074937 |
| Cr 113 0.010773 0.083316 -0.046070 0.095812 |
| Cr 114 0.032495 0.009572 0.023629 0.041302 |
| Cr 115 0.092545 -0.035889 -0.075414 0.124660 |
| Cr 116 0.008306 0.013690 0.014058 0.021308 |
| Ni 117 -0.073419 -0.046479 -0.009930 0.087460 |
| Fe 118 -0.025700 -0.005122 -0.013995 0.029708 |
| Cr 119 -0.051238 -0.079634 -0.004763 0.094814 |
| Fe 120 0.014613 -0.001706 -0.029218 0.032713 |
| Cr 121 -0.044822 -0.036720 0.023431 0.062501 |
| Cr 122 0.064883 -0.033700 -0.009565 0.073736 |
| Fe 123 -0.022896 -0.022632 0.008068 0.033190 |
| Ni 124 -0.035109 -0.026270 0.006708 0.044360 |
| Fe 125 -0.018313 -0.014090 -0.039668 0.045907 |
| Fe 126 -0.028661 0.008233 -0.016568 0.034113 |
| Ni 127 0.061548 0.070576 0.023919 0.096650 |
| Fe 128 0.026527 -0.035576 -0.024141 0.050519 |
| Cr 129 -0.067223 -0.036148 -0.021404 0.079270 |
| Co 130 -0.040264 -0.061810 0.019377 0.076270 |
| Co 131 -0.004029 0.000091 -0.002079 0.004535 |
| Ni 132 0.110260 0.081219 0.086288 0.161863 |
| Fe 133 -0.009958 0.033798 0.008090 0.036151 |
| Ni 134 -0.124125 -0.031877 -0.049199 0.137272 |
| Co 135 0.021773 -0.001422 -0.058949 0.062858 |
| Fe 136 -0.078616 -0.005571 0.039914 0.088344 |
| Ni 137 0.014823 -0.028535 -0.005466 0.032617 |
| Fe 138 -0.045602 -0.005669 -0.029303 0.054501 |
| Co 139 -0.045301 0.055144 -0.012509 0.072454 |
| Co 140 0.015767 0.024433 -0.018977 0.034723 |
| Co 141 0.052454 -0.002592 0.024830 0.058092 |
| Ni 142 0.067285 0.068209 0.057075 0.111522 |
| Cr 143 -0.000277 0.084104 0.101972 0.132181 |
| Co 144 -0.007336 0.031216 -0.038416 0.050040 |
| Fe 145 -0.047745 0.005081 -0.028808 0.055994 |
| Cr 146 -0.004786 -0.001331 -0.022849 0.023382 |
| Cr 147 -0.098670 0.016295 0.003327 0.100062 |
| Co 148 0.009094 0.021741 0.067115 0.071132 |
| Fe 149 0.014417 0.021706 -0.022065 0.034145 |
| Ni 150 0.054573 -0.019113 0.000698 0.057828 |
| Cr 151 -0.005340 -0.000641 0.009914 0.011279 |
| Ni 152 0.003360 0.017269 0.009624 0.020053 |
| Ni 153 0.010411 0.073348 -0.006006 0.074327 |
| Co 154 0.032137 0.060923 -0.044591 0.082053 |
| Ni 155 0.096049 0.082180 0.067048 0.143088 |
| Fe 156 -0.000886 0.009270 0.003999 0.010134 |
| Fe 157 -0.046557 0.014621 0.001522 0.048823 |
| Cr 158 -0.024465 -0.011231 0.013893 0.030294 |
| Cr 159 -0.060181 0.098189 0.004718 0.115261 |
| Co 160 0.002612 0.100670 0.088682 0.134185 |
| Fe 161 0.024293 0.038309 0.019964 0.049561 |
| Co 162 -0.022253 0.001455 -0.014393 0.026542 |
| Ni 163 -0.012391 0.055791 0.002478 0.057204 |
| Ni 164 -0.031909 -0.015367 0.045190 0.057415 |
| Ni 165 0.032720 0.014591 -0.019405 0.040744 |
| Cr 166 -0.105396 -0.034714 -0.013835 0.111825 |
| Fe 167 0.020453 -0.010484 0.038310 0.044676 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| OPT 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.859 dE = 4.792571e+00 dH = 3.010894e-01 |
| 1 E = -290.003 dE = 1.143303e+00 dH = 1.817849e+00 |
| 2 E = -291.369 dE = 1.366027e+00 dH = 4.694023e-01 |
| 3 E = -291.76 dE = 3.910699e-01 dH = 2.018324e-01 |
| 4 E = -291.686 dE = 7.373725e-02 dH = 7.987218e-02 |
| 5 E = -291.542 dE = 1.441110e-01 dH = 3.742249e-02 |
| 6 E = -291.21 dE = 3.322356e-01 dH = 2.519522e-02 |
| 7 E = -290.939 dE = 2.706073e-01 dH = 3.663944e-02 |
| 8 E = -290.71 dE = 2.293868e-01 dH = 1.569090e-02 |
| 9 E = -290.441 dE = 2.692080e-01 dH = 1.068688e-02 |
| 10 E = -290.279 dE = 1.619409e-01 dH = 9.323225e-03 |
| 11 E = -290.053 dE = 2.253446e-01 dH = 8.462982e-03 |
| 12 E = -289.834 dE = 2.195669e-01 dH = 5.378207e-03 |
| 13 E = -289.67 dE = 1.638118e-01 dH = 5.280456e-03 |
| 14 E = -289.599 dE = 7.060903e-02 dH = 2.697094e-03 |
| 15 E = -289.549 dE = 5.067100e-02 dH = 1.596173e-03 |
| 16 E = -289.487 dE = 6.160140e-02 dH = 1.108468e-03 |
| 17 E = -289.381 dE = 1.060655e-01 dH = 1.081761e-03 |
| 18 E = -289.269 dE = 1.118429e-01 dH = 8.266106e-04 |
| 19 E = -289.174 dE = 9.479949e-02 dH = 7.187940e-04 |
| 20 E = -289.129 dE = 4.564273e-02 dH = 7.233913e-04 |
| 21 E = -289.125 dE = 3.970126e-03 dH = 5.997186e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.026650 -0.013943 0.000032 0.030077 |
| Fe 1 -0.023265 -0.050599 0.009736 0.056535 |
| Co 2 0.020624 0.003095 -0.041097 0.046086 |
| Co 3 -0.043814 0.041874 0.035869 0.070425 |
| Ni 4 -0.096622 0.025016 -0.140121 0.172033 |
| Fe 5 0.001982 0.022569 0.024443 0.033328 |
| Ni 6 0.008079 0.054889 -0.035049 0.065624 |
| Cr 7 0.124882 0.004855 -0.023145 0.127101 |
| Cr 8 0.019972 -0.064382 -0.035814 0.076332 |
| Ni 9 -0.008014 0.002034 -0.032299 0.033341 |
| Fe 10 0.015312 -0.031175 0.072220 0.080138 |
| Cr 11 -0.062278 -0.027152 0.000147 0.067940 |
| Cr 12 -0.013286 -0.070689 0.081729 0.108872 |
| Fe 13 -0.004719 0.085691 0.004289 0.085928 |
| Co 14 0.010045 -0.051099 -0.007682 0.052640 |
| Cr 15 -0.023612 -0.065564 -0.011832 0.070684 |
| Cr 16 0.035259 0.132386 0.057406 0.148542 |
| Co 17 -0.028060 -0.024932 -0.028901 0.047373 |
| Cr 18 0.012874 0.077764 0.002096 0.078850 |
| Co 19 -0.003873 -0.035884 -0.005778 0.036552 |
| Ni 20 -0.004222 -0.010261 0.025875 0.028154 |
| Fe 21 0.003217 -0.040052 -0.021828 0.045727 |
| Co 22 0.039957 -0.009751 0.042251 0.058965 |
| Fe 23 0.012477 -0.016744 -0.067071 0.070247 |
| Fe 24 0.043680 -0.032431 0.054794 0.077215 |
| Cr 25 -0.028696 -0.051189 0.002752 0.058748 |
| Fe 26 0.055657 -0.016462 -0.048306 0.075513 |
| Cr 27 0.022434 0.065906 0.033872 0.077422 |
| Co 28 -0.016335 0.034870 -0.003579 0.038672 |
| Cr 29 -0.067942 -0.007776 0.077314 0.103218 |
| Ni 30 0.010250 -0.004502 0.013967 0.017900 |
| Co 31 0.009061 -0.061241 -0.019569 0.064927 |
| Co 32 0.041269 -0.032520 0.065787 0.084194 |
| Ni 33 0.194966 0.138901 0.069740 0.249337 |
| Co 34 0.003301 -0.049688 0.004497 0.050000 |
| Cr 35 -0.022068 0.002730 0.058332 0.062427 |
| Cr 36 -0.027667 -0.016188 0.037205 0.049109 |
| Ni 37 0.099351 0.027043 0.021545 0.105196 |
| Co 38 -0.007597 0.014889 -0.014163 0.021908 |
| Cr 39 0.048536 -0.029947 0.107056 0.121299 |
| Cr 40 -0.004989 -0.122418 -0.096272 0.155819 |
| Co 41 0.030232 -0.022949 0.036118 0.052394 |
| Ni 42 0.003506 -0.011366 0.020781 0.023944 |
| Fe 43 0.012316 -0.027572 -0.071233 0.077369 |
| Co 44 -0.083935 -0.018279 0.078782 0.116558 |
| Ni 45 -0.013346 -0.046429 -0.070525 0.085484 |
| Cr 46 -0.035947 0.028101 -0.027675 0.053365 |
| Ni 47 -0.015164 -0.029456 -0.047668 0.058050 |
| Fe 48 0.029471 -0.034380 0.015595 0.047893 |
| Co 49 -0.088760 -0.055796 -0.026883 0.108232 |
| Cr 50 -0.052205 0.094777 0.035955 0.114021 |
| Co 51 -0.041183 -0.088030 0.017532 0.098756 |
| Co 52 -0.040130 -0.014622 0.047294 0.063726 |
| Cr 53 -0.107744 0.007210 -0.058352 0.122743 |
| Cr 54 0.029493 0.033989 0.023019 0.050546 |
| Cr 55 -0.017918 0.023504 -0.040953 0.050504 |
| Co 56 -0.022629 0.037307 0.107633 0.116141 |
| Ni 57 0.006645 0.042368 -0.042867 0.060637 |
| Ni 58 0.044906 0.011604 0.030805 0.055679 |
| Co 59 -0.016468 0.003437 0.026356 0.031267 |
| Fe 60 0.007669 0.012029 -0.003799 0.014764 |
| Ni 61 0.017637 0.097540 -0.046204 0.109362 |
| Co 62 -0.013877 0.010991 0.018729 0.025771 |
| Ni 63 0.002126 0.002950 -0.011786 0.012334 |
| Co 64 -0.019591 -0.048253 0.051233 0.073055 |
| Co 65 -0.034959 -0.032990 0.046916 0.067168 |
| Fe 66 0.020787 0.030193 0.011651 0.038463 |
| Fe 67 0.045399 -0.002078 0.005584 0.045788 |
| Co 68 -0.059977 -0.025150 0.075141 0.099378 |
| Co 69 -0.025210 -0.052783 0.010410 0.059413 |
| Ni 70 -0.003211 0.034434 -0.009467 0.035856 |
| Ni 71 0.042732 -0.010260 -0.061531 0.075614 |
| Fe 72 0.014454 -0.022882 -0.025191 0.036974 |
| Co 73 0.065093 -0.025486 0.004112 0.070025 |
| Co 74 -0.023222 0.021569 -0.036202 0.048115 |
| Co 75 -0.078614 -0.035678 -0.034476 0.092960 |
| Co 76 0.002704 -0.000084 0.026971 0.027106 |
| Co 77 -0.055368 -0.070339 -0.031510 0.094900 |
| Ni 78 -0.010052 -0.076445 -0.092373 0.120323 |
| Ni 79 0.020104 -0.053551 0.022496 0.061465 |
| Fe 80 0.029308 0.036564 -0.045663 0.065429 |
| Fe 81 0.047272 -0.016246 -0.030142 0.058371 |
| Ni 82 -0.109977 -0.042247 -0.058379 0.131484 |
| Fe 83 0.049839 0.000546 0.054356 0.073748 |
| Cr 84 0.083245 -0.036849 0.126344 0.155725 |
| Ni 85 -0.104047 -0.125918 -0.024404 0.165157 |
| Ni 86 -0.021923 0.053697 0.029883 0.065245 |
| Cr 87 0.010345 -0.004932 -0.033016 0.034949 |
| Fe 88 0.027841 0.007434 -0.007780 0.029848 |
| Ni 89 -0.003393 -0.094516 0.009406 0.095043 |
| Ni 90 0.010153 0.014399 0.026663 0.031958 |
| Cr 91 0.035331 -0.022589 0.039754 0.057783 |
| Cr 92 -0.070117 -0.015488 0.012956 0.072967 |
| Cr 93 -0.012538 0.087098 -0.039711 0.096541 |
| Ni 94 -0.032355 0.048772 -0.042487 0.072324 |
| Co 95 -0.095745 0.025452 -0.004363 0.099166 |
| Co 96 -0.047727 -0.017566 -0.006035 0.051214 |
| Fe 97 -0.035010 0.006538 0.002630 0.035712 |
| Fe 98 0.029926 0.056899 -0.041786 0.076675 |
| Ni 99 0.067121 0.028339 0.023324 0.076501 |
| Cr 100 -0.054891 -0.031300 0.099979 0.118273 |
| Fe 101 -0.019746 0.028012 0.030233 0.045701 |
| Ni 102 -0.050384 0.004825 -0.009228 0.051449 |
| Fe 103 -0.109476 -0.043338 0.004054 0.117812 |
| Co 104 -0.050292 0.003828 -0.001965 0.050476 |
| Ni 105 0.013846 0.016574 -0.001630 0.021658 |
| Ni 106 0.000860 0.086679 -0.053015 0.101610 |
| Cr 107 -0.013167 0.041966 0.064988 0.078472 |
| Fe 108 -0.020733 0.023749 -0.041177 0.051860 |
| Cr 109 0.081712 -0.001627 -0.041010 0.091440 |
| Fe 110 0.014931 -0.086105 -0.049260 0.100317 |
| Fe 111 -0.059929 -0.004254 -0.005267 0.060310 |
| Fe 112 0.009397 0.085639 0.027610 0.090469 |
| Cr 113 0.082482 0.047233 -0.036151 0.101691 |
| Cr 114 0.054068 -0.003425 0.058422 0.079676 |
| Cr 115 0.057522 0.010613 -0.086684 0.104573 |
| Cr 116 0.005293 -0.107882 -0.091768 0.141732 |
| Ni 117 0.011281 0.005203 0.032694 0.034975 |
| Fe 118 -0.026696 0.012582 -0.007352 0.030414 |
| Cr 119 -0.066437 -0.014625 0.047368 0.082895 |
| Fe 120 -0.018477 -0.013879 -0.010592 0.025420 |
| Cr 121 -0.092660 -0.044852 -0.075542 0.127687 |
| Cr 122 0.054592 0.003435 0.003443 0.054809 |
| Fe 123 0.027859 -0.035867 -0.005050 0.045696 |
| Ni 124 -0.015780 -0.029922 0.019123 0.038859 |
| Fe 125 0.006819 -0.039924 -0.074428 0.084734 |
| Fe 126 -0.011911 -0.024322 0.000708 0.027091 |
| Ni 127 0.209871 0.133078 0.075245 0.259649 |
| Fe 128 0.042406 0.053903 -0.021846 0.071980 |
| Cr 129 -0.040706 0.001424 -0.028010 0.049433 |
| Co 130 -0.030702 -0.076484 0.000550 0.082418 |
| Co 131 0.001834 0.040674 -0.022423 0.046482 |
| Ni 132 0.085682 0.038791 0.022254 0.096651 |
| Fe 133 -0.010612 -0.032532 -0.071750 0.079492 |
| Ni 134 0.047447 0.010259 0.038587 0.062011 |
| Co 135 0.036770 -0.065422 -0.038121 0.084174 |
| Fe 136 -0.065054 -0.039662 0.053828 0.093287 |
| Ni 137 0.039765 0.012057 -0.014305 0.043946 |
| Fe 138 -0.003704 0.026883 -0.067274 0.072542 |
| Co 139 -0.028051 0.082859 0.015532 0.088846 |
| Co 140 0.001836 -0.044752 -0.042179 0.061524 |
| Co 141 0.029344 -0.022184 -0.018876 0.041346 |
| Ni 142 -0.159733 -0.018448 -0.070386 0.175525 |
| Cr 143 -0.002948 -0.081352 0.015770 0.082919 |
| Co 144 0.001019 0.042706 0.000018 0.042718 |
| Fe 145 -0.001207 0.012083 0.003854 0.012741 |
| Cr 146 -0.052134 0.023511 0.003425 0.057293 |
| Cr 147 -0.021162 -0.111178 0.047692 0.122813 |
| Co 148 0.043795 0.038351 0.062651 0.085522 |
| Fe 149 0.023829 0.013931 -0.053435 0.060143 |
| Ni 150 0.124017 -0.044452 -0.007737 0.131970 |
| Cr 151 0.001508 0.048465 -0.011845 0.049914 |
| Ni 152 0.023302 -0.034694 0.032320 0.052832 |
| Ni 153 0.005640 0.047037 -0.005001 0.047637 |
| Co 154 -0.012913 0.042612 0.005863 0.044910 |
| Ni 155 -0.009921 0.030794 0.038632 0.050390 |
| Fe 156 0.025550 0.027947 0.000345 0.037868 |
| Fe 157 0.001082 0.059390 0.013694 0.060958 |
| Cr 158 0.025544 -0.022041 0.022819 0.040731 |
| Cr 159 0.081879 0.071805 -0.009729 0.109338 |
| Co 160 -0.017034 0.071270 0.073454 0.103755 |
| Fe 161 0.025841 -0.004538 0.017337 0.031448 |
| Co 162 0.015587 -0.004387 -0.007336 0.017777 |
| Ni 163 0.087245 0.120600 0.035415 0.153004 |
| Ni 164 -0.033764 -0.048232 0.031002 0.066539 |
| Ni 165 0.021260 0.045408 -0.003860 0.050287 |
| Cr 166 -0.067561 -0.016088 0.060146 0.091874 |
| Fe 167 -0.023344 0.020380 0.053117 0.061496 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| OPT 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.531 dE = 4.837458e+00 dH = 2.463871e-01 |
| 1 E = -290.548 dE = 2.016859e+00 dH = 1.074462e+00 |
| 2 E = -291.411 dE = 8.627208e-01 dH = 2.291291e-01 |
| 3 E = -291.48 dE = 6.918741e-02 dH = 1.194088e-01 |
| 4 E = -291.364 dE = 1.163193e-01 dH = 4.771337e-02 |
| 5 E = -291.151 dE = 2.124660e-01 dH = 2.990799e-02 |
| 6 E = -290.864 dE = 2.869801e-01 dH = 2.163654e-02 |
| 7 E = -290.608 dE = 2.561194e-01 dH = 1.976123e-02 |
| 8 E = -290.364 dE = 2.441287e-01 dH = 1.156614e-02 |
| 9 E = -290.072 dE = 2.916823e-01 dH = 7.316953e-03 |
| 10 E = -289.883 dE = 1.894183e-01 dH = 5.976551e-03 |
| 11 E = -289.755 dE = 1.277063e-01 dH = 4.331596e-03 |
| 12 E = -289.691 dE = 6.424310e-02 dH = 2.849447e-03 |
| 13 E = -289.599 dE = 9.198158e-02 dH = 2.308417e-03 |
| 14 E = -289.53 dE = 6.877533e-02 dH = 1.543865e-03 |
| 15 E = -289.471 dE = 5.961814e-02 dH = 8.438625e-04 |
| 16 E = -289.39 dE = 8.112699e-02 dH = 8.117685e-04 |
| 17 E = -289.284 dE = 1.057499e-01 dH = 6.737180e-04 |
| 18 E = -289.196 dE = 8.733465e-02 dH = 7.322320e-04 |
| 19 E = -289.139 dE = 5.749447e-02 dH = 4.708090e-04 |
| 20 E = -289.114 dE = 2.531248e-02 dH = 4.719516e-04 |
| 21 E = -289.117 dE = 3.164381e-03 dH = 2.801955e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.006334 -0.018317 -0.019246 0.027313 |
| Fe 1 -0.037723 -0.035517 -0.026015 0.057977 |
| Co 2 0.004284 0.003385 -0.021711 0.022387 |
| Co 3 -0.025130 0.007673 0.043508 0.050827 |
| Ni 4 -0.091589 -0.050034 -0.046358 0.114197 |
| Fe 5 -0.060466 -0.021693 0.011923 0.065337 |
| Ni 6 -0.042707 0.003617 0.019933 0.047268 |
| Cr 7 0.048109 -0.032096 -0.040567 0.070643 |
| Cr 8 -0.002069 -0.000184 -0.008174 0.008434 |
| Ni 9 -0.076417 0.024422 -0.026355 0.084443 |
| Fe 10 0.037068 -0.005699 0.016700 0.041054 |
| Cr 11 -0.075258 -0.022114 -0.043356 0.089625 |
| Cr 12 -0.001699 0.038293 0.006753 0.038921 |
| Fe 13 -0.033321 -0.000820 -0.029621 0.044592 |
| Co 14 0.011907 -0.029268 -0.024937 0.040252 |
| Cr 15 -0.010351 -0.013417 -0.020369 0.026497 |
| Cr 16 0.007117 0.031056 0.059239 0.067263 |
| Co 17 -0.014888 0.026753 -0.003697 0.030839 |
| Cr 18 -0.006735 0.002234 0.033924 0.034658 |
| Co 19 -0.004205 -0.025179 0.030716 0.039939 |
| Ni 20 -0.007439 -0.034002 -0.032187 0.047408 |
| Fe 21 0.014205 0.008223 -0.001044 0.016447 |
| Co 22 0.014931 -0.015234 0.025430 0.033192 |
| Fe 23 0.000668 -0.020663 -0.028593 0.035284 |
| Fe 24 0.024495 -0.029027 0.012753 0.040065 |
| Cr 25 -0.017113 -0.014080 0.034016 0.040598 |
| Fe 26 0.028669 -0.018185 -0.041645 0.053730 |
| Cr 27 -0.010731 0.002318 0.026247 0.028451 |
| Co 28 -0.031274 0.030960 0.004703 0.044257 |
| Cr 29 -0.066810 -0.026765 0.046506 0.085690 |
| Ni 30 -0.008746 -0.003365 0.013029 0.016049 |
| Co 31 -0.003403 -0.045879 -0.004727 0.046247 |
| Co 32 0.007371 -0.012990 0.054421 0.056433 |
| Ni 33 -0.044173 -0.014373 -0.029360 0.054953 |
| Co 34 -0.033674 0.012125 0.021071 0.041532 |
| Cr 35 -0.009931 0.020637 0.004064 0.023261 |
| Cr 36 -0.015801 0.022883 0.034054 0.043966 |
| Ni 37 0.031032 -0.008611 -0.008677 0.033353 |
| Co 38 0.013871 0.023751 -0.001808 0.027564 |
| Cr 39 0.037811 -0.026226 0.015177 0.048454 |
| Cr 40 -0.039928 -0.056227 -0.012241 0.070040 |
| Co 41 -0.007168 -0.017100 0.008512 0.020402 |
| Ni 42 -0.017608 0.011029 0.019148 0.028255 |
| Fe 43 0.040359 -0.024281 -0.028566 0.055086 |
| Co 44 -0.046066 -0.002624 0.026526 0.053222 |
| Ni 45 -0.013716 -0.032106 -0.017580 0.039090 |
| Cr 46 -0.028622 -0.006325 -0.009660 0.030863 |
| Ni 47 -0.001128 0.039899 -0.002548 0.039997 |
| Fe 48 0.000575 -0.064324 -0.006567 0.064661 |
| Co 49 -0.023022 0.001134 -0.002970 0.023241 |
| Cr 50 -0.001226 -0.036887 0.013730 0.039378 |
| Co 51 -0.002183 0.009257 0.012281 0.015533 |
| Co 52 -0.061783 -0.016493 -0.001279 0.063959 |
| Cr 53 -0.028617 -0.030649 -0.049507 0.064879 |
| Cr 54 0.019304 0.035438 0.011418 0.041939 |
| Cr 55 -0.064163 -0.039325 -0.049607 0.090135 |
| Co 56 -0.015858 0.056573 0.007002 0.059170 |
| Ni 57 -0.013896 0.033669 -0.006397 0.036981 |
| Ni 58 0.041959 0.021464 0.020687 0.051470 |
| Co 59 -0.026375 0.019049 -0.005819 0.033051 |
| Fe 60 -0.006906 0.035892 -0.010289 0.037971 |
| Ni 61 -0.033875 0.003671 -0.056103 0.065640 |
| Co 62 -0.042453 -0.018697 -0.009190 0.047289 |
| Ni 63 -0.032292 -0.007176 -0.010247 0.034631 |
| Co 64 -0.014511 -0.029391 0.034976 0.047934 |
| Co 65 0.024000 0.002442 -0.010931 0.026485 |
| Fe 66 -0.003379 0.025639 0.008068 0.027090 |
| Fe 67 0.034656 0.008436 -0.019402 0.040604 |
| Co 68 0.013402 -0.024117 -0.000355 0.027593 |
| Co 69 -0.009784 -0.033274 0.037861 0.051345 |
| Ni 70 -0.038631 0.005258 -0.003899 0.039182 |
| Ni 71 0.060680 -0.002414 -0.018939 0.063613 |
| Fe 72 0.012300 -0.014801 -0.003932 0.019642 |
| Co 73 0.041505 -0.024843 0.008219 0.049065 |
| Co 74 0.025975 -0.038115 -0.044535 0.064116 |
| Co 75 0.049573 -0.012069 0.024963 0.056800 |
| Co 76 0.002256 -0.015930 0.029673 0.033754 |
| Co 77 0.001074 -0.016372 -0.011186 0.019858 |
| Ni 78 0.015223 -0.056927 -0.055649 0.081051 |
| Ni 79 -0.010169 -0.039575 -0.002884 0.040963 |
| Fe 80 0.003094 -0.006164 -0.032617 0.033338 |
| Fe 81 0.048633 -0.020012 -0.003413 0.052700 |
| Ni 82 -0.062837 -0.058679 -0.065895 0.108323 |
| Fe 83 0.001166 -0.003888 0.030810 0.031077 |
| Cr 84 0.104029 0.049672 0.063229 0.131481 |
| Ni 85 0.021658 -0.062101 0.000942 0.065776 |
| Ni 86 0.003538 0.012254 -0.005989 0.014091 |
| Cr 87 -0.004995 0.035312 -0.020315 0.041044 |
| Fe 88 -0.002040 -0.018602 -0.027525 0.033284 |
| Ni 89 -0.036547 -0.034602 0.017071 0.053145 |
| Ni 90 0.041511 0.001764 0.019616 0.045947 |
| Cr 91 -0.057011 0.005317 0.008488 0.057885 |
| Cr 92 0.039865 0.068031 0.061992 0.100302 |
| Cr 93 -0.010833 -0.007763 -0.060693 0.062139 |
| Ni 94 0.018916 0.097824 0.006545 0.099850 |
| Co 95 -0.061096 -0.001393 0.007859 0.061615 |
| Co 96 -0.001256 -0.019574 -0.007252 0.020912 |
| Fe 97 -0.018601 -0.022162 0.016873 0.033494 |
| Fe 98 0.027349 0.070525 0.001206 0.075652 |
| Ni 99 0.022835 0.007511 -0.009564 0.025871 |
| Cr 100 -0.129680 0.001576 0.117711 0.175143 |
| Fe 101 -0.034972 0.013362 0.028052 0.046781 |
| Ni 102 -0.023408 0.037030 -0.049882 0.066388 |
| Fe 103 -0.031125 0.034189 -0.003406 0.046360 |
| Co 104 -0.024385 -0.019351 0.014794 0.034467 |
| Ni 105 -0.011405 0.021291 0.000961 0.024173 |
| Ni 106 0.004886 0.047282 -0.033726 0.058283 |
| Cr 107 -0.008243 0.001488 -0.026365 0.027664 |
| Fe 108 -0.024376 0.026651 -0.028031 0.045719 |
| Cr 109 -0.027393 -0.020086 0.032309 0.046879 |
| Fe 110 0.000734 -0.063017 -0.029740 0.069686 |
| Fe 111 -0.018585 -0.014681 0.001988 0.023767 |
| Fe 112 0.033337 0.069263 0.029993 0.082513 |
| Cr 113 -0.007696 -0.079565 0.026146 0.084103 |
| Cr 114 0.007447 0.013422 0.033257 0.036628 |
| Cr 115 -0.020389 0.009564 -0.019687 0.029913 |
| Cr 116 -0.034602 0.029624 0.037498 0.058999 |
| Ni 117 0.001087 -0.039319 -0.003052 0.039452 |
| Fe 118 -0.002278 -0.001296 0.004783 0.005454 |
| Cr 119 -0.045256 0.024196 -0.022081 0.055867 |
| Fe 120 -0.009451 -0.044703 0.030047 0.054685 |
| Cr 121 -0.009164 0.000395 -0.006364 0.011164 |
| Cr 122 0.021919 -0.019819 -0.000531 0.029555 |
| Fe 123 0.039744 -0.029522 -0.035572 0.060963 |
| Ni 124 0.004278 -0.032565 -0.000931 0.032858 |
| Fe 125 0.013218 0.004270 -0.000148 0.013892 |
| Fe 126 0.000973 0.013569 -0.018171 0.022699 |
| Ni 127 0.014048 0.003436 0.004315 0.015092 |
| Fe 128 0.027430 0.086359 0.013454 0.091604 |
| Cr 129 -0.016254 0.040906 0.028669 0.052530 |
| Co 130 -0.012317 -0.043319 0.037448 0.058571 |
| Co 131 -0.003603 0.003652 -0.007959 0.009470 |
| Ni 132 0.010899 -0.005593 0.005348 0.013367 |
| Fe 133 -0.010196 0.006254 -0.068381 0.069419 |
| Ni 134 0.129228 0.036403 0.059676 0.146922 |
| Co 135 0.046040 -0.053930 -0.058500 0.091926 |
| Fe 136 -0.021707 -0.012593 0.000995 0.025115 |
| Ni 137 -0.010946 0.023730 -0.002326 0.026236 |
| Fe 138 0.008783 0.040178 -0.021845 0.046568 |
| Co 139 0.018684 0.018583 0.026899 0.037656 |
| Co 140 0.007649 -0.036934 -0.029870 0.048113 |
| Co 141 0.039704 -0.077839 0.021780 0.090054 |
| Ni 142 0.091663 0.094202 0.067869 0.147927 |
| Cr 143 -0.000103 -0.059818 -0.065993 0.089069 |
| Co 144 0.026381 0.033270 -0.017830 0.046052 |
| Fe 145 -0.002656 0.011090 -0.001471 0.011499 |
| Cr 146 -0.056370 -0.000258 -0.007911 0.056923 |
| Cr 147 0.010767 -0.006649 -0.017700 0.021759 |
| Co 148 0.054810 0.022818 0.001833 0.059398 |
| Fe 149 0.018044 -0.008325 -0.015177 0.025004 |
| Ni 150 0.082823 -0.012152 0.001406 0.083721 |
| Cr 151 0.041087 0.035508 -0.030218 0.062146 |
| Ni 152 0.030487 0.005774 0.039057 0.049883 |
| Ni 153 -0.005910 0.001906 0.009337 0.011214 |
| Co 154 0.000705 0.021328 0.044331 0.049199 |
| Ni 155 -0.003342 0.028782 0.027525 0.039965 |
| Fe 156 0.039524 0.026830 0.013525 0.049648 |
| Fe 157 0.037437 0.046787 0.007481 0.060386 |
| Cr 158 0.022495 -0.031124 0.011870 0.040195 |
| Cr 159 0.072464 0.101427 0.050332 0.134431 |
| Co 160 0.001638 0.005907 0.086292 0.086510 |
| Fe 161 0.010600 -0.009267 0.030435 0.033534 |
| Co 162 -0.001695 0.031749 0.024473 0.040122 |
| Ni 163 0.036335 0.031837 -0.002208 0.048360 |
| Ni 164 -0.001595 0.009683 -0.001432 0.009918 |
| Ni 165 0.000480 0.012413 -0.016368 0.020549 |
| Cr 166 -0.016147 0.015972 0.052983 0.057646 |
| Fe 167 -0.017030 0.026501 0.030018 0.043513 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| OPT 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -290.133 dE = 1.876220e+00 dH = 2.622020e-01 |
| 1 E = -289.449 dE = 6.836179e-01 dH = 1.644572e+00 |
| 2 E = -289.202 dE = 2.472599e-01 dH = 3.292111e-01 |
| 3 E = -288.986 dE = 2.162025e-01 dH = 1.051166e-01 |
| 4 E = -288.967 dE = 1.908767e-02 dH = 4.723654e-02 |
| 5 E = -289.008 dE = 4.122597e-02 dH = 2.183045e-02 |
| 6 E = -289.025 dE = 1.698755e-02 dH = 8.520272e-03 |
| 7 E = -289.023 dE = 1.976837e-03 dH = 6.141403e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.943 dE = 6.165706e-01 dH = 4.510168e-01 |
| 1 E = -288.526 dE = 4.170591e-01 dH = 2.869508e+00 |
| 2 E = -289.208 dE = 6.819733e-01 dH = 7.874562e-01 |
| 3 E = -289.252 dE = 4.462437e-02 dH = 1.559969e-01 |
| 4 E = -289.272 dE = 1.935140e-02 dH = 6.492591e-02 |
| 5 E = -289.255 dE = 1.664805e-02 dH = 3.353836e-02 |
| 6 E = -289.255 dE = 9.933220e-05 dH = 2.034054e-02 |
| 7 E = -289.243 dE = 1.244340e-02 dH = 1.370303e-02 |
| 8 E = -289.21 dE = 3.264252e-02 dH = 1.000542e-02 |
| 9 E = -289.184 dE = 2.592545e-02 dH = 4.499323e-03 |
| 10 E = -289.173 dE = 1.133838e-02 dH = 3.439138e-03 |
| 11 E = -289.146 dE = 2.698461e-02 dH = 3.019428e-03 |
| 12 E = -289.13 dE = 1.545118e-02 dH = 3.549645e-03 |
| 13 E = -289.105 dE = 2.500247e-02 dH = 1.843550e-03 |
| 14 E = -289.101 dE = 4.265457e-03 dH = 1.258161e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.003737 0.006689 -0.010149 0.012716 |
| Fe 1 -0.011449 -0.022271 -0.018497 0.031132 |
| Co 2 0.005033 -0.000267 -0.013309 0.014231 |
| Co 3 -0.014042 -0.008535 0.025356 0.030215 |
| Ni 4 -0.013583 -0.020957 0.016833 0.030117 |
| Fe 5 -0.069376 -0.026157 0.004710 0.074293 |
| Ni 6 0.029698 0.008582 0.045174 0.054738 |
| Cr 7 0.038374 -0.029556 -0.039720 0.062640 |
| Cr 8 0.018682 -0.017827 -0.043438 0.050534 |
| Ni 9 -0.079280 0.017324 -0.011991 0.082032 |
| Fe 10 0.028361 0.004249 -0.002083 0.028753 |
| Cr 11 -0.076833 -0.040486 -0.015824 0.088277 |
| Cr 12 -0.014031 0.035200 -0.002373 0.037967 |
| Fe 13 -0.017730 -0.011692 -0.031924 0.038343 |
| Co 14 0.019650 -0.005585 -0.001976 0.020524 |
| Cr 15 -0.017371 0.008423 -0.005841 0.020170 |
| Cr 16 0.001588 0.000844 0.042790 0.042827 |
| Co 17 -0.014927 0.022813 0.006301 0.027981 |
| Cr 18 -0.019837 -0.009412 0.027514 0.035201 |
| Co 19 -0.016291 -0.008928 0.033454 0.038266 |
| Ni 20 0.022409 0.002895 0.008968 0.024310 |
| Fe 21 0.013316 -0.000313 0.000309 0.013323 |
| Co 22 0.009086 -0.007133 0.015963 0.019704 |
| Fe 23 0.001698 -0.024123 -0.006733 0.025102 |
| Fe 24 0.012028 -0.028259 0.003184 0.030877 |
| Cr 25 -0.018599 -0.028176 0.025688 0.042423 |
| Fe 26 0.026273 -0.008537 -0.021148 0.034791 |
| Cr 27 -0.002466 -0.011123 0.016099 0.019722 |
| Co 28 -0.022060 0.020890 0.009923 0.031961 |
| Cr 29 -0.055841 -0.011179 0.019026 0.060043 |
| Ni 30 -0.002189 -0.006074 0.025434 0.026240 |
| Co 31 0.003091 -0.038602 0.005573 0.039124 |
| Co 32 0.014729 -0.011471 0.025754 0.031809 |
| Ni 33 -0.034926 -0.035401 -0.030385 0.058278 |
| Co 34 -0.027713 0.013707 0.014435 0.034121 |
| Cr 35 -0.029037 0.015040 -0.002398 0.032788 |
| Cr 36 -0.023962 0.012911 0.027660 0.038807 |
| Ni 37 0.014399 -0.011820 -0.004832 0.019245 |
| Co 38 0.017450 -0.001106 0.001434 0.017543 |
| Cr 39 0.013085 -0.021633 -0.003581 0.025534 |
| Cr 40 -0.046286 -0.060819 0.018631 0.078667 |
| Co 41 -0.021044 -0.010274 -0.001701 0.023480 |
| Ni 42 -0.017247 0.005864 0.002620 0.018404 |
| Fe 43 0.030725 -0.023453 0.000697 0.038660 |
| Co 44 -0.023942 -0.005825 -0.003857 0.024941 |
| Ni 45 -0.005733 -0.021863 -0.014060 0.026619 |
| Cr 46 -0.058860 -0.013448 -0.019412 0.063420 |
| Ni 47 -0.034279 0.012508 -0.009266 0.037648 |
| Fe 48 -0.004453 -0.022959 -0.005238 0.023966 |
| Co 49 0.009184 0.029488 -0.006763 0.031617 |
| Cr 50 0.011595 -0.076141 -0.008820 0.077522 |
| Co 51 0.003603 0.023640 -0.000617 0.023921 |
| Co 52 -0.036994 -0.003850 -0.007294 0.037902 |
| Cr 53 -0.026561 -0.014035 -0.022184 0.037345 |
| Cr 54 -0.006568 0.022921 0.006640 0.024751 |
| Cr 55 -0.015678 -0.000716 -0.005566 0.016652 |
| Co 56 -0.026739 0.032940 -0.012450 0.044216 |
| Ni 57 -0.032533 0.020990 0.006499 0.039258 |
| Ni 58 0.031321 0.028732 0.022351 0.048022 |
| Co 59 -0.016587 0.019101 -0.011960 0.027983 |
| Fe 60 -0.021016 0.029600 -0.012609 0.038430 |
| Ni 61 -0.015047 0.005715 -0.034608 0.038168 |
| Co 62 -0.033266 -0.012375 -0.012682 0.037691 |
| Ni 63 -0.012629 -0.010094 -0.001573 0.016244 |
| Co 64 -0.001833 -0.012335 0.021322 0.024701 |
| Co 65 0.024073 0.016881 -0.017363 0.034146 |
| Fe 66 -0.015439 0.022387 0.014900 0.031009 |
| Fe 67 0.019403 0.009697 -0.021015 0.030202 |
| Co 68 0.029492 -0.019210 -0.010394 0.036699 |
| Co 69 -0.007274 -0.020877 0.024903 0.033301 |
| Ni 70 -0.028753 -0.002880 0.001611 0.028942 |
| Ni 71 0.046603 -0.002590 -0.002578 0.046746 |
| Fe 72 0.002748 -0.014021 -0.000568 0.014299 |
| Co 73 0.013993 -0.017817 -0.000530 0.022661 |
| Co 74 0.034401 -0.020537 -0.031099 0.050718 |
| Co 75 0.054787 -0.010578 0.016509 0.058190 |
| Co 76 0.007617 -0.009731 0.018522 0.022266 |
| Co 77 0.001794 -0.020082 0.012701 0.023829 |
| Ni 78 -0.005519 -0.045328 -0.048748 0.066794 |
| Ni 79 -0.002081 -0.023927 0.006772 0.024953 |
| Fe 80 -0.001900 -0.024557 -0.009892 0.026542 |
| Fe 81 0.034781 -0.024957 0.001417 0.042832 |
| Ni 82 -0.025109 -0.048367 -0.033287 0.063858 |
| Fe 83 -0.021488 -0.010897 0.009452 0.025881 |
| Cr 84 0.051031 0.029878 0.036488 0.069485 |
| Ni 85 0.011564 -0.043426 0.009825 0.046001 |
| Ni 86 0.010925 0.020698 -0.008730 0.024979 |
| Cr 87 -0.006516 0.010219 -0.021924 0.025050 |
| Fe 88 -0.011266 -0.016865 -0.028701 0.035144 |
| Ni 89 -0.033283 -0.010733 0.026290 0.043751 |
| Ni 90 0.015621 -0.019465 0.001380 0.024996 |
| Cr 91 -0.068181 0.003160 0.000854 0.068259 |
| Cr 92 0.070800 0.054960 0.062225 0.109111 |
| Cr 93 0.001339 -0.034155 -0.022460 0.040900 |
| Ni 94 -0.023225 0.036273 -0.009672 0.044144 |
| Co 95 -0.030433 -0.002854 -0.000700 0.030574 |
| Co 96 0.000139 -0.001813 0.005287 0.005591 |
| Fe 97 -0.007665 -0.021074 0.030094 0.037530 |
| Fe 98 0.010404 0.045025 0.002768 0.046295 |
| Ni 99 0.025112 0.018260 -0.023750 0.039091 |
| Cr 100 -0.102347 0.015643 0.057612 0.118485 |
| Fe 101 -0.035999 0.002639 0.019306 0.040934 |
| Ni 102 -0.003918 0.048337 -0.024417 0.054295 |
| Fe 103 -0.010475 0.015458 0.006752 0.019856 |
| Co 104 -0.030290 -0.021180 0.022587 0.043316 |
| Ni 105 -0.016544 0.017858 0.009669 0.026194 |
| Ni 106 0.020911 0.021801 -0.008110 0.031278 |
| Cr 107 -0.014024 -0.019517 -0.004794 0.024506 |
| Fe 108 0.002291 0.022982 -0.017969 0.029262 |
| Cr 109 0.026117 -0.011027 -0.009895 0.030027 |
| Fe 110 0.008516 -0.041922 -0.017731 0.046307 |
| Fe 111 -0.013704 -0.014697 -0.004234 0.020536 |
| Fe 112 0.023597 0.031157 0.006730 0.039660 |
| Cr 113 -0.010608 -0.064690 0.002731 0.065611 |
| Cr 114 0.013264 -0.020706 0.007367 0.025670 |
| Cr 115 0.015972 0.016648 0.002689 0.023227 |
| Cr 116 -0.017448 0.027571 0.029430 0.043939 |
| Ni 117 0.011546 -0.021971 -0.010583 0.026982 |
| Fe 118 0.018155 -0.007844 0.002819 0.019977 |
| Cr 119 -0.033909 -0.025801 0.006624 0.043121 |
| Fe 120 -0.007321 -0.026114 0.031063 0.041237 |
| Cr 121 0.003739 -0.001191 0.016187 0.016656 |
| Cr 122 0.021270 -0.012432 0.002606 0.024774 |
| Fe 123 0.027834 -0.036619 -0.029973 0.054901 |
| Ni 124 -0.025935 -0.048154 -0.025343 0.060280 |
| Fe 125 0.001135 0.016096 0.027974 0.032294 |
| Fe 126 0.001710 0.021026 -0.012776 0.024663 |
| Ni 127 -0.040352 -0.004284 -0.007703 0.041303 |
| Fe 128 0.012881 0.061061 0.016895 0.064651 |
| Cr 129 -0.015256 0.032208 0.027090 0.044766 |
| Co 130 -0.014040 -0.030608 0.033469 0.047478 |
| Co 131 0.009595 -0.008608 0.002992 0.013233 |
| Ni 132 0.003566 0.000600 0.017619 0.017987 |
| Fe 133 -0.010809 0.014206 -0.054770 0.057606 |
| Ni 134 0.033993 -0.007863 0.002095 0.034953 |
| Co 135 0.034613 -0.039017 -0.038725 0.064962 |
| Fe 136 -0.018407 -0.020366 -0.010191 0.029283 |
| Ni 137 -0.027162 -0.000818 -0.010487 0.029128 |
| Fe 138 0.000882 0.039616 -0.004947 0.039933 |
| Co 139 -0.007326 0.004247 0.012241 0.014885 |
| Co 140 0.017706 -0.015008 -0.020001 0.030640 |
| Co 141 0.031028 -0.056570 0.021718 0.068078 |
| Ni 142 0.092933 0.056565 0.044099 0.117392 |
| Cr 143 0.007874 -0.017372 -0.064733 0.067485 |
| Co 144 0.017671 0.021306 -0.029790 0.040665 |
| Fe 145 -0.007902 0.021002 -0.008009 0.023826 |
| Cr 146 -0.048947 -0.008628 -0.024194 0.055277 |
| Cr 147 0.009338 0.015584 -0.019700 0.026798 |
| Co 148 0.040207 0.009908 -0.013536 0.043566 |
| Fe 149 0.014649 -0.007737 0.003244 0.016881 |
| Ni 150 0.037114 -0.027808 -0.021712 0.051207 |
| Cr 151 0.019444 0.050442 -0.011306 0.055229 |
| Ni 152 0.000100 -0.015154 0.017336 0.023026 |
| Ni 153 -0.018510 -0.021114 -0.000203 0.028080 |
| Co 154 0.007443 0.008050 0.033610 0.035353 |
| Ni 155 0.019811 0.043294 0.036819 0.060187 |
| Fe 156 0.036202 0.027237 0.016473 0.048206 |
| Fe 157 0.038097 0.039827 0.006706 0.055521 |
| Cr 158 0.025031 -0.016284 -0.000143 0.029862 |
| Cr 159 0.052932 0.081955 0.056236 0.112609 |
| Co 160 0.001024 0.007140 0.073061 0.073416 |
| Fe 161 0.013469 -0.002975 0.030201 0.033201 |
| Co 162 -0.011739 0.025881 0.019165 0.034277 |
| Ni 163 0.003605 0.008553 -0.007181 0.011735 |
| Ni 164 -0.010793 0.012029 -0.003997 0.016648 |
| Ni 165 0.001085 0.000983 -0.001937 0.002428 |
| Cr 166 0.002719 0.016186 0.024997 0.029903 |
| Fe 167 -0.008349 0.018304 0.021233 0.029251 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| OPT 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.299 dE = 2.237817e+00 dH = 2.317907e-01 |
| 1 E = -288.496 dE = 8.029350e-01 dH = 1.567088e+00 |
| 2 E = -288.139 dE = 3.572951e-01 dH = 2.810909e-01 |
| 3 E = -288.009 dE = 1.300491e-01 dH = 1.298820e-01 |
| 4 E = -288.047 dE = 3.826306e-02 dH = 4.692080e-02 |
| 5 E = -288.156 dE = 1.089165e-01 dH = 2.123793e-02 |
| 6 E = -288.261 dE = 1.049925e-01 dH = 1.656956e-02 |
| 7 E = -288.36 dE = 9.890459e-02 dH = 1.330101e-02 |
| 8 E = -288.436 dE = 7.584909e-02 dH = 9.379896e-03 |
| 9 E = -288.518 dE = 8.179341e-02 dH = 6.103673e-03 |
| 10 E = -288.637 dE = 1.196609e-01 dH = 5.029302e-03 |
| 11 E = -288.733 dE = 9.561972e-02 dH = 4.744446e-03 |
| 12 E = -288.791 dE = 5.840081e-02 dH = 3.014340e-03 |
| 13 E = -288.861 dE = 6.908121e-02 dH = 1.838774e-03 |
| 14 E = -288.899 dE = 3.806151e-02 dH = 8.769042e-04 |
| 15 E = -288.925 dE = 2.601752e-02 dH = 9.336301e-04 |
| 16 E = -288.951 dE = 2.620275e-02 dH = 7.288796e-04 |
| 17 E = -288.99 dE = 3.922311e-02 dH = 8.386412e-04 |
| 18 E = -289.049 dE = 5.888306e-02 dH = 7.279175e-04 |
| 19 E = -289.107 dE = 5.771427e-02 dH = 7.455797e-04 |
| 20 E = -289.146 dE = 3.980699e-02 dH = 6.888564e-04 |
| 21 E = -289.151 dE = 4.605550e-03 dH = 3.520232e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.008820 0.018683 -0.004842 0.021220 |
| Fe 1 0.019761 0.011837 -0.030461 0.038190 |
| Co 2 -0.014755 -0.012359 0.004286 0.019719 |
| Co 3 -0.008661 -0.008374 -0.017783 0.021480 |
| Ni 4 0.013423 -0.005231 0.032839 0.035860 |
| Fe 5 -0.039112 0.007145 -0.001723 0.039796 |
| Ni 6 -0.028671 -0.022891 -0.045425 0.058390 |
| Cr 7 -0.011646 -0.029377 -0.015210 0.035071 |
| Cr 8 -0.027904 0.058754 0.084262 0.106447 |
| Ni 9 0.011255 -0.033035 0.048069 0.059402 |
| Fe 10 -0.020874 -0.005945 0.006004 0.022519 |
| Cr 11 -0.084162 0.041172 0.020557 0.095922 |
| Cr 12 -0.001156 -0.015615 -0.007250 0.017255 |
| Fe 13 0.015172 -0.008989 0.018661 0.025675 |
| Co 14 -0.007637 0.020118 0.016240 0.026959 |
| Cr 15 -0.028517 0.024923 -0.018805 0.042285 |
| Cr 16 0.011897 -0.006886 -0.011707 0.018056 |
| Co 17 0.010823 -0.010973 0.020790 0.025880 |
| Cr 18 -0.018272 0.005327 -0.011849 0.022419 |
| Co 19 -0.016697 0.023474 0.020427 0.035315 |
| Ni 20 0.000652 -0.000064 0.019345 0.019356 |
| Fe 21 0.006129 0.004456 0.024164 0.025324 |
| Co 22 -0.024925 -0.014520 0.013664 0.031918 |
| Fe 23 0.010894 -0.007818 0.051474 0.053192 |
| Fe 24 -0.010523 -0.012118 -0.012164 0.020138 |
| Cr 25 0.039146 0.041244 0.056733 0.080325 |
| Fe 26 -0.006336 -0.031752 0.006111 0.032949 |
| Cr 27 0.003286 -0.021513 -0.002833 0.021946 |
| Co 28 0.000790 -0.000912 0.001294 0.001769 |
| Cr 29 -0.009801 0.018075 -0.028343 0.035015 |
| Ni 30 0.018163 -0.022943 -0.000321 0.029264 |
| Co 31 0.011271 -0.001742 0.019162 0.022299 |
| Co 32 0.025420 -0.016828 -0.053166 0.061286 |
| Ni 33 0.004917 -0.048132 -0.005653 0.048711 |
| Co 34 0.003522 -0.017825 0.043363 0.047016 |
| Cr 35 -0.001069 -0.034093 0.017969 0.038553 |
| Cr 36 -0.009902 -0.011762 -0.028943 0.032773 |
| Ni 37 -0.000217 -0.005896 0.017710 0.018667 |
| Co 38 0.004608 -0.039051 -0.009334 0.040415 |
| Cr 39 -0.014260 -0.016713 -0.010654 0.024417 |
| Cr 40 -0.003984 0.014621 0.065562 0.067290 |
| Co 41 -0.032531 -0.037400 -0.004009 0.049731 |
| Ni 42 0.050987 0.031949 0.021832 0.064009 |
| Fe 43 -0.000077 -0.016347 -0.013643 0.021292 |
| Co 44 0.022485 -0.039839 -0.014749 0.048065 |
| Ni 45 0.033233 -0.005013 -0.004564 0.033917 |
| Cr 46 0.063676 0.010724 0.048527 0.080774 |
| Ni 47 -0.024892 -0.035979 -0.006512 0.044233 |
| Fe 48 0.004186 0.019581 0.001113 0.020054 |
| Co 49 0.035380 -0.037841 -0.041573 0.066423 |
| Cr 50 0.022379 0.100022 -0.005945 0.102667 |
| Co 51 0.022646 -0.013260 -0.014277 0.029875 |
| Co 52 0.012151 0.007611 -0.010939 0.018034 |
| Cr 53 0.000040 0.075305 0.059785 0.096151 |
| Cr 54 -0.013829 -0.003947 -0.009327 0.017141 |
| Cr 55 0.067550 0.052035 -0.032823 0.091367 |
| Co 56 0.008986 -0.032170 0.015598 0.036864 |
| Ni 57 -0.020827 0.007429 0.008705 0.023764 |
| Ni 58 -0.049069 0.025832 -0.010584 0.056454 |
| Co 59 -0.019103 0.039899 -0.022740 0.049739 |
| Fe 60 -0.012594 0.014895 -0.004831 0.020095 |
| Ni 61 0.005644 -0.021385 -0.018765 0.029005 |
| Co 62 -0.029122 0.019124 0.000373 0.034842 |
| Ni 63 -0.013964 -0.013259 0.021598 0.028936 |
| Co 64 0.039974 0.023998 0.010908 0.047883 |
| Co 65 0.000390 0.010935 0.006609 0.012783 |
| Fe 66 -0.017136 0.007310 0.008173 0.020344 |
| Fe 67 0.004790 -0.009334 -0.029297 0.031119 |
| Co 68 0.032725 -0.006033 -0.004416 0.033568 |
| Co 69 -0.015377 0.018157 0.006763 0.024736 |
| Ni 70 0.029180 0.003165 0.039505 0.049215 |
| Ni 71 -0.028498 -0.048143 -0.009011 0.056666 |
| Fe 72 -0.007654 -0.005571 0.000392 0.009475 |
| Co 73 -0.007369 -0.006164 -0.001856 0.009784 |
| Co 74 0.027288 -0.010126 -0.015296 0.032881 |
| Co 75 -0.001897 -0.009760 -0.011641 0.015310 |
| Co 76 0.009471 0.013860 0.006924 0.018158 |
| Co 77 0.002972 0.002675 -0.009168 0.010002 |
| Ni 78 -0.013493 -0.005958 0.027196 0.030939 |
| Ni 79 0.019506 -0.007772 -0.012530 0.024452 |
| Fe 80 0.021922 -0.035836 0.007624 0.042696 |
| Fe 81 -0.000822 -0.031623 -0.009346 0.032986 |
| Ni 82 0.024348 0.024217 0.072094 0.079856 |
| Fe 83 -0.013008 -0.033248 -0.036016 0.050713 |
| Cr 84 -0.040211 -0.048819 -0.100764 0.118969 |
| Ni 85 -0.001945 0.060262 0.025233 0.065361 |
| Ni 86 0.003762 -0.016686 -0.007592 0.018714 |
| Cr 87 -0.051160 -0.002267 0.009320 0.052051 |
| Fe 88 -0.037858 0.018691 -0.016958 0.045499 |
| Ni 89 -0.004791 -0.021833 -0.033211 0.040033 |
| Ni 90 -0.019630 -0.001781 0.012970 0.023595 |
| Cr 91 -0.003567 0.019698 0.038503 0.043396 |
| Cr 92 -0.035383 -0.057176 -0.067558 0.095316 |
| Cr 93 0.008072 0.027748 0.040671 0.049893 |
| Ni 94 -0.037683 -0.033756 -0.005780 0.050920 |
| Co 95 0.020580 -0.020212 0.015185 0.032598 |
| Co 96 -0.003366 0.011232 -0.014270 0.018469 |
| Fe 97 -0.022703 0.007868 -0.004364 0.024420 |
| Fe 98 -0.035427 -0.010004 0.036169 0.051608 |
| Ni 99 0.011273 0.000450 0.021914 0.024648 |
| Cr 100 0.067395 -0.006445 -0.062272 0.091986 |
| Fe 101 -0.029027 0.020394 -0.006227 0.036017 |
| Ni 102 -0.001325 -0.010382 -0.016039 0.019152 |
| Fe 103 0.047337 -0.019716 0.011361 0.052522 |
| Co 104 -0.045282 0.005295 0.002714 0.045671 |
| Ni 105 -0.017475 -0.004078 -0.012176 0.021685 |
| Ni 106 0.038098 -0.028769 0.009343 0.048646 |
| Cr 107 0.027701 -0.017014 0.018318 0.037315 |
| Fe 108 0.028136 -0.019171 0.004817 0.034386 |
| Cr 109 0.035348 -0.021261 0.029075 0.050467 |
| Fe 110 0.018787 -0.009983 0.016784 0.027098 |
| Fe 111 -0.011231 0.008857 -0.004869 0.015109 |
| Fe 112 0.005334 -0.081496 -0.005691 0.081869 |
| Cr 113 0.010822 0.030905 0.059111 0.067574 |
| Cr 114 -0.024441 -0.021418 -0.011724 0.034548 |
| Cr 115 0.042826 -0.023812 0.022134 0.053768 |
| Cr 116 0.026298 -0.008062 -0.011972 0.029999 |
| Ni 117 0.012228 0.029841 0.004969 0.032630 |
| Fe 118 0.046848 -0.010184 0.045867 0.066349 |
| Cr 119 0.061224 0.011940 0.016441 0.064508 |
| Fe 120 0.002779 -0.004740 -0.021839 0.022519 |
| Cr 121 0.020371 0.004338 0.013634 0.024894 |
| Cr 122 0.007527 -0.003490 -0.009941 0.012948 |
| Fe 123 -0.018817 -0.011636 0.008679 0.023766 |
| Ni 124 -0.015121 0.040305 0.023292 0.048946 |
| Fe 125 -0.009243 -0.055695 0.025391 0.061903 |
| Fe 126 0.017385 0.021578 0.005198 0.028193 |
| Ni 127 -0.078873 0.020352 -0.052948 0.097152 |
| Fe 128 -0.005034 -0.015101 0.010073 0.018838 |
| Cr 129 -0.060001 0.058710 0.058430 0.102280 |
| Co 130 -0.030121 0.016692 0.002799 0.034551 |
| Co 131 -0.008249 -0.033219 0.015943 0.037759 |
| Ni 132 -0.016480 -0.005408 -0.005279 0.018130 |
| Fe 133 0.021028 0.002760 0.000261 0.021209 |
| Ni 134 -0.005061 -0.034939 -0.050387 0.061524 |
| Co 135 -0.000606 0.001011 0.027441 0.027466 |
| Fe 136 -0.047075 -0.025269 -0.021890 0.057739 |
| Ni 137 -0.037842 -0.007076 -0.037193 0.053529 |
| Fe 138 0.019558 -0.006293 0.017018 0.026678 |
| Co 139 -0.012665 -0.015763 -0.019759 0.028272 |
| Co 140 0.009941 0.025770 0.035685 0.045126 |
| Co 141 -0.030498 0.026771 0.002331 0.040648 |
| Ni 142 0.014736 -0.054799 -0.018587 0.059713 |
| Cr 143 -0.001895 0.043933 -0.010665 0.045248 |
| Co 144 0.037485 -0.004078 -0.028622 0.047339 |
| Fe 145 0.007649 -0.001291 -0.006364 0.010034 |
| Cr 146 -0.009597 -0.002049 -0.053033 0.053934 |
| Cr 147 -0.002496 -0.011521 0.012741 0.017358 |
| Co 148 -0.006685 -0.009412 -0.012074 0.016705 |
| Fe 149 0.001594 0.018897 0.019561 0.027244 |
| Ni 150 -0.044525 -0.019935 -0.030634 0.057605 |
| Cr 151 0.023078 -0.014635 -0.022783 0.035579 |
| Ni 152 0.012583 0.016809 0.013919 0.025192 |
| Ni 153 -0.031385 -0.001005 0.042511 0.052851 |
| Co 154 0.033293 -0.005832 0.033258 0.047419 |
| Ni 155 0.046088 0.030055 0.053669 0.076863 |
| Fe 156 0.011757 0.026251 0.004016 0.029043 |
| Fe 157 0.037373 0.001036 -0.012162 0.039316 |
| Cr 158 0.022774 0.056526 -0.006316 0.061268 |
| Cr 159 -0.033490 -0.027928 0.019618 0.047816 |
| Co 160 -0.028563 -0.018465 -0.042482 0.054420 |
| Fe 161 -0.011743 0.015208 0.005546 0.019998 |
| Co 162 0.000200 0.016931 -0.017638 0.024450 |
| Ni 163 -0.025332 -0.025600 -0.014432 0.038799 |
| Ni 164 0.000476 0.004649 -0.002498 0.005299 |
| Ni 165 -0.021458 0.011832 0.018056 0.030437 |
| Cr 166 0.010374 0.014339 -0.027973 0.033102 |
| Fe 167 0.006210 -0.018417 -0.002273 0.019568 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| OPT 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.962 dE = 4.004087e-01 dH = 1.185639e-01 |
| 1 E = -288.977 dE = 1.500626e-02 dH = 8.448395e-01 |
| 2 E = -289.143 dE = 1.664726e-01 dH = 1.394354e-01 |
| 3 E = -289.233 dE = 8.954048e-02 dH = 4.932814e-02 |
| 4 E = -289.234 dE = 1.085830e-03 dH = 1.410161e-02 |
| 5 E = -289.222 dE = 1.217697e-02 dH = 9.106400e-03 |
| 6 E = -289.214 dE = 7.976048e-03 dH = 5.427017e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.005469 0.018140 0.005564 0.019747 |
| Fe 1 0.003585 0.022312 0.014709 0.026963 |
| Co 2 0.007593 -0.013988 0.005788 0.016936 |
| Co 3 0.008178 -0.035154 -0.010431 0.037570 |
| Ni 4 0.034546 -0.007250 0.045840 0.057856 |
| Fe 5 -0.027645 -0.015225 0.021717 0.038311 |
| Ni 6 -0.055053 -0.037931 -0.029846 0.073215 |
| Cr 7 -0.022085 0.023681 0.011786 0.034460 |
| Cr 8 -0.010323 -0.000140 -0.005889 0.011885 |
| Ni 9 0.013108 0.000633 0.020700 0.024509 |
| Fe 10 -0.008338 -0.001341 0.002021 0.008684 |
| Cr 11 -0.061835 0.026362 0.018238 0.069650 |
| Cr 12 -0.000985 -0.002507 0.002403 0.003610 |
| Fe 13 0.012629 -0.019231 0.018234 0.029356 |
| Co 14 -0.016659 0.000384 0.002868 0.016909 |
| Cr 15 -0.014234 0.022482 0.018166 0.032219 |
| Cr 16 0.011200 -0.010859 -0.007879 0.017478 |
| Co 17 0.006327 0.004253 0.014284 0.016192 |
| Cr 18 -0.011117 0.004983 0.016593 0.020585 |
| Co 19 -0.002733 -0.001944 0.010660 0.011176 |
| Ni 20 0.026484 0.009287 0.013092 0.030969 |
| Fe 21 -0.011887 0.003182 0.005736 0.013577 |
| Co 22 -0.013546 -0.005047 -0.000904 0.014484 |
| Fe 23 0.005938 0.001258 0.030624 0.031219 |
| Fe 24 -0.004880 0.010986 -0.004648 0.012889 |
| Cr 25 0.028993 -0.008643 -0.014088 0.033373 |
| Fe 26 0.021469 -0.004531 0.011851 0.024938 |
| Cr 27 0.008440 -0.015207 0.000360 0.017395 |
| Co 28 -0.000302 0.001730 0.017726 0.017812 |
| Cr 29 -0.008702 -0.005142 -0.013268 0.016680 |
| Ni 30 0.014338 -0.003010 0.008888 0.017136 |
| Co 31 0.017176 -0.000157 0.013745 0.022000 |
| Co 32 0.035385 -0.015277 -0.014348 0.041126 |
| Ni 33 0.023000 -0.041161 0.008250 0.047868 |
| Co 34 -0.003441 -0.021610 0.020289 0.029841 |
| Cr 35 -0.008480 -0.013759 -0.012708 0.020560 |
| Cr 36 -0.008280 -0.007071 -0.027206 0.029304 |
| Ni 37 0.013788 -0.009263 0.007995 0.018435 |
| Co 38 0.019073 -0.022662 -0.008405 0.030789 |
| Cr 39 -0.004492 -0.018909 -0.022819 0.029974 |
| Cr 40 -0.008900 -0.005152 0.014560 0.017826 |
| Co 41 -0.038616 -0.014084 -0.004169 0.041315 |
| Ni 42 0.028702 0.008912 -0.027776 0.040923 |
| Fe 43 -0.004406 0.006784 0.000380 0.008098 |
| Co 44 0.012014 -0.011461 -0.030615 0.034827 |
| Ni 45 -0.004286 0.002214 0.008904 0.010126 |
| Cr 46 -0.028879 0.005408 0.018620 0.034784 |
| Ni 47 -0.011944 -0.011039 0.013338 0.021034 |
| Fe 48 -0.001468 0.020102 -0.006594 0.021207 |
| Co 49 0.019828 0.026299 -0.002388 0.033023 |
| Cr 50 -0.001101 -0.029261 -0.012077 0.031674 |
| Co 51 0.014005 0.024294 -0.005441 0.028565 |
| Co 52 0.007057 0.014312 0.003513 0.016339 |
| Cr 53 0.004098 0.027011 0.025072 0.037081 |
| Cr 54 0.002026 0.000012 0.003669 0.004191 |
| Cr 55 -0.007195 -0.006519 0.031307 0.032778 |
| Co 56 -0.007684 -0.005199 -0.007833 0.012142 |
| Ni 57 -0.011701 0.009756 0.022090 0.026834 |
| Ni 58 -0.016489 0.013143 -0.000102 0.021086 |
| Co 59 -0.002745 0.027797 -0.008266 0.029130 |
| Fe 60 -0.008966 0.012896 0.006664 0.017062 |
| Ni 61 0.021654 -0.003817 0.000528 0.021995 |
| Co 62 -0.014090 -0.009073 -0.008763 0.018911 |
| Ni 63 -0.008583 0.006007 0.020197 0.022753 |
| Co 64 0.017800 0.021905 -0.010091 0.029975 |
| Co 65 0.013281 0.014925 0.005916 0.020836 |
| Fe 66 -0.002257 -0.003350 0.004459 0.006016 |
| Fe 67 0.016822 -0.001518 -0.025866 0.030892 |
| Co 68 0.015314 -0.013319 -0.026068 0.033037 |
| Co 69 -0.011949 0.001854 0.001528 0.012188 |
| Ni 70 0.024196 -0.004719 0.016574 0.029706 |
| Ni 71 -0.019151 -0.013172 0.007365 0.024382 |
| Fe 72 0.002694 0.002103 0.002230 0.004081 |
| Co 73 0.000306 0.001342 -0.006323 0.006471 |
| Co 74 0.011294 -0.028335 -0.018377 0.035611 |
| Co 75 -0.002516 -0.013800 -0.003561 0.014473 |
| Co 76 0.005716 0.017709 0.009271 0.020790 |
| Co 77 0.019842 0.012164 0.009109 0.024993 |
| Ni 78 0.002819 0.006772 0.013764 0.015597 |
| Ni 79 0.004773 -0.011205 -0.004653 0.013038 |
| Fe 80 0.006509 -0.043352 -0.001556 0.043866 |
| Fe 81 -0.013503 -0.028658 0.006769 0.032395 |
| Ni 82 0.026164 0.013082 0.049538 0.057530 |
| Fe 83 -0.003373 -0.014305 -0.014943 0.020959 |
| Cr 84 -0.023761 0.015318 0.034072 0.044274 |
| Ni 85 -0.000796 0.029524 0.005569 0.030055 |
| Ni 86 -0.008575 -0.013787 0.005710 0.017211 |
| Cr 87 0.006964 -0.008825 -0.009921 0.014993 |
| Fe 88 -0.026177 0.008424 0.018311 0.033038 |
| Ni 89 0.000110 0.031727 0.025256 0.040552 |
| Ni 90 0.002489 -0.053234 -0.026705 0.059608 |
| Cr 91 0.008897 -0.014111 -0.036653 0.040271 |
| Cr 92 -0.011512 0.009899 0.005819 0.016260 |
| Cr 93 0.006263 -0.034850 0.018877 0.040126 |
| Ni 94 -0.033274 -0.006873 0.009381 0.035248 |
| Co 95 -0.004823 -0.013030 0.004886 0.014728 |
| Co 96 -0.007265 -0.000654 0.000866 0.007345 |
| Fe 97 -0.016841 0.005039 0.007091 0.018955 |
| Fe 98 -0.019038 -0.000608 0.029331 0.034973 |
| Ni 99 0.019538 0.024993 0.004655 0.032063 |
| Cr 100 0.044718 0.022278 -0.029773 0.058160 |
| Fe 101 -0.020359 0.001957 -0.006519 0.021467 |
| Ni 102 -0.001251 -0.010168 0.013905 0.017271 |
| Fe 103 0.020353 -0.035783 0.002401 0.041236 |
| Co 104 -0.026581 -0.016298 0.000306 0.031181 |
| Ni 105 0.002123 -0.014970 0.011524 0.019011 |
| Ni 106 0.044432 -0.019803 0.027413 0.055837 |
| Cr 107 0.009881 -0.007502 0.009221 0.015458 |
| Fe 108 0.011074 -0.011679 0.003250 0.016420 |
| Cr 109 0.038006 -0.019466 -0.029084 0.051665 |
| Fe 110 0.016994 0.012909 0.005646 0.022075 |
| Fe 111 0.003796 0.010659 0.006857 0.013230 |
| Fe 112 0.023512 -0.041993 0.000853 0.048135 |
| Cr 113 0.013802 0.010107 -0.014134 0.022190 |
| Cr 114 0.004627 -0.003997 -0.009825 0.011572 |
| Cr 115 0.021734 -0.042572 0.014790 0.050035 |
| Cr 116 0.037302 0.005746 0.011829 0.039552 |
| Ni 117 -0.001697 0.011661 0.010589 0.015842 |
| Fe 118 0.024098 0.008887 0.013214 0.028884 |
| Cr 119 0.071520 -0.037218 -0.026617 0.084905 |
| Fe 120 0.004079 0.025370 0.001065 0.025718 |
| Cr 121 0.000566 -0.007497 0.000378 0.007528 |
| Cr 122 0.014694 -0.000045 -0.006456 0.016050 |
| Fe 123 -0.019554 0.015540 0.017745 0.030639 |
| Ni 124 -0.005758 -0.009229 -0.011460 0.015801 |
| Fe 125 -0.009001 0.001764 0.026909 0.028430 |
| Fe 126 -0.003961 0.017068 -0.006183 0.018581 |
| Ni 127 -0.040221 0.007471 -0.051167 0.065510 |
| Fe 128 -0.002786 -0.007508 0.013547 0.015737 |
| Cr 129 -0.050719 0.019838 0.009705 0.055319 |
| Co 130 -0.031814 0.029323 -0.002191 0.043322 |
| Co 131 -0.015198 -0.024146 -0.006531 0.029269 |
| Ni 132 -0.023320 -0.012403 -0.018715 0.032372 |
| Fe 133 0.015829 0.014393 -0.001380 0.021439 |
| Ni 134 -0.028529 -0.015753 -0.026782 0.042182 |
| Co 135 -0.005920 -0.004204 0.040980 0.041619 |
| Fe 136 -0.050683 -0.012172 0.024846 0.057743 |
| Ni 137 -0.016006 -0.004263 -0.007727 0.018278 |
| Fe 138 0.008001 -0.010268 0.007110 0.014832 |
| Co 139 -0.007030 -0.009739 -0.018629 0.022165 |
| Co 140 0.003847 0.028125 0.041303 0.050117 |
| Co 141 -0.036403 0.018261 0.010767 0.042126 |
| Ni 142 -0.028004 -0.055011 -0.020007 0.064890 |
| Cr 143 -0.015106 0.019069 -0.009568 0.026141 |
| Co 144 0.004519 -0.014144 -0.019026 0.024134 |
| Fe 145 0.004023 -0.006628 -0.007111 0.010520 |
| Cr 146 -0.007269 0.030757 -0.021536 0.038244 |
| Cr 147 -0.011576 0.006718 0.018111 0.022520 |
| Co 148 -0.019992 -0.011162 -0.004162 0.023272 |
| Fe 149 -0.011111 0.015743 0.010177 0.021792 |
| Ni 150 -0.022794 -0.005831 -0.018771 0.030099 |
| Cr 151 0.022354 -0.015348 -0.017691 0.032377 |
| Ni 152 0.006790 0.014965 -0.009713 0.019089 |
| Ni 153 -0.029591 -0.009144 0.012652 0.033456 |
| Co 154 0.028115 -0.005172 0.015550 0.032543 |
| Ni 155 0.056718 0.039830 0.038931 0.079492 |
| Fe 156 0.003952 0.007381 -0.005016 0.009760 |
| Fe 157 0.032984 -0.009494 -0.015146 0.037517 |
| Cr 158 0.029388 0.034259 -0.007300 0.045724 |
| Cr 159 -0.018664 -0.029898 0.007330 0.036000 |
| Co 160 -0.024296 0.001425 -0.020900 0.032080 |
| Fe 161 -0.003428 0.012472 -0.004444 0.013677 |
| Co 162 -0.003751 0.004687 -0.010567 0.012153 |
| Ni 163 -0.000900 -0.003963 -0.021236 0.021622 |
| Ni 164 0.004348 0.002998 0.012057 0.013163 |
| Ni 165 -0.016095 0.023438 0.016972 0.033112 |
| Cr 166 0.013256 0.007008 -0.005853 0.016097 |
| Fe 167 0.006068 -0.013827 -0.010755 0.018538 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| OPT 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.52 dE = 1.445584e+00 dH = 1.445733e-01 |
| 1 E = -289.669 dE = 1.491589e-01 dH = 1.045498e+00 |
| 2 E = -290.069 dE = 4.002772e-01 dH = 2.969604e-01 |
| 3 E = -290.242 dE = 1.730565e-01 dH = 8.557361e-02 |
| 4 E = -290.215 dE = 2.672843e-02 dH = 2.600852e-02 |
| 5 E = -290.129 dE = 8.641288e-02 dH = 1.574334e-02 |
| 6 E = -290.027 dE = 1.023035e-01 dH = 9.161877e-03 |
| 7 E = -289.88 dE = 1.461144e-01 dH = 1.257134e-02 |
| 8 E = -289.744 dE = 1.365553e-01 dH = 7.038860e-03 |
| 9 E = -289.61 dE = 1.341579e-01 dH = 5.460041e-03 |
| 10 E = -289.448 dE = 1.614186e-01 dH = 3.831643e-03 |
| 11 E = -289.344 dE = 1.045264e-01 dH = 3.684275e-03 |
| 12 E = -289.302 dE = 4.227184e-02 dH = 1.762416e-03 |
| 13 E = -289.253 dE = 4.839101e-02 dH = 1.077235e-03 |
| 14 E = -289.216 dE = 3.741486e-02 dH = 9.546123e-04 |
| 15 E = -289.183 dE = 3.248472e-02 dH = 5.042760e-04 |
| 16 E = -289.155 dE = 2.832027e-02 dH = 5.485731e-04 |
| 17 E = -289.093 dE = 6.146683e-02 dH = 5.799419e-04 |
| 18 E = -289.034 dE = 5.947238e-02 dH = 3.779407e-04 |
| 19 E = -289.007 dE = 2.718190e-02 dH = 3.904736e-04 |
| 20 E = -288.999 dE = 7.489602e-03 dH = 2.789209e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.965 dE = 9.016537e-01 dH = 1.126721e-01 |
| 1 E = -288.805 dE = 1.599061e-01 dH = 8.620742e-01 |
| 2 E = -288.639 dE = 1.659421e-01 dH = 1.563992e-01 |
| 3 E = -288.477 dE = 1.618064e-01 dH = 6.189930e-02 |
| 4 E = -288.5 dE = 2.292162e-02 dH = 1.902112e-02 |
| 5 E = -288.552 dE = 5.251430e-02 dH = 7.957858e-03 |
| 6 E = -288.62 dE = 6.767683e-02 dH = 5.898944e-03 |
| 7 E = -288.687 dE = 6.700215e-02 dH = 5.715357e-03 |
| 8 E = -288.743 dE = 5.581098e-02 dH = 4.408041e-03 |
| 9 E = -288.801 dE = 5.778510e-02 dH = 1.642534e-03 |
| 10 E = -288.847 dE = 4.620502e-02 dH = 1.718442e-03 |
| 11 E = -288.897 dE = 5.044499e-02 dH = 1.368690e-03 |
| 12 E = -288.933 dE = 3.592337e-02 dH = 8.354807e-04 |
| 13 E = -288.956 dE = 2.274129e-02 dH = 4.736673e-04 |
| 14 E = -288.975 dE = 1.935320e-02 dH = 4.587403e-04 |
| 15 E = -288.991 dE = 1.510411e-02 dH = 2.928576e-04 |
| 16 E = -289.008 dE = 1.750085e-02 dH = 2.370870e-04 |
| 17 E = -289.037 dE = 2.924013e-02 dH = 3.023900e-04 |
| 18 E = -289.068 dE = 3.047777e-02 dH = 2.312372e-04 |
| 19 E = -289.086 dE = 1.810049e-02 dH = 1.915186e-04 |
| 20 E = -289.085 dE = 8.869801e-04 dH = 1.417631e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.005 dE = 3.865797e-01 dH = 6.524666e-02 |
| 1 E = -288.958 dE = 4.752110e-02 dH = 5.534937e-01 |
| 2 E = -288.885 dE = 7.295655e-02 dH = 8.747566e-02 |
| 3 E = -288.801 dE = 8.409659e-02 dH = 3.019219e-02 |
| 4 E = -288.809 dE = 8.492310e-03 dH = 1.024378e-02 |
| 5 E = -288.832 dE = 2.286159e-02 dH = 4.123721e-03 |
| 6 E = -288.863 dE = 3.066041e-02 dH = 2.658853e-03 |
| 7 E = -288.895 dE = 3.225764e-02 dH = 2.538763e-03 |
| 8 E = -288.923 dE = 2.825167e-02 dH = 1.528039e-03 |
| 9 E = -288.955 dE = 3.140168e-02 dH = 9.916650e-04 |
| 10 E = -288.986 dE = 3.104855e-02 dH = 9.078991e-04 |
| 11 E = -289.011 dE = 2.476633e-02 dH = 8.283388e-04 |
| 12 E = -289.029 dE = 1.833381e-02 dH = 4.515360e-04 |
| 13 E = -289.04 dE = 1.104692e-02 dH = 4.334096e-04 |
| 14 E = -289.05 dE = 9.714915e-03 dH = 2.672615e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.027650 0.002333 0.005732 0.028334 |
| Fe 1 -0.007068 0.006042 0.021794 0.023695 |
| Co 2 0.001432 -0.012293 0.017851 0.021721 |
| Co 3 0.013884 -0.031112 0.000570 0.034074 |
| Ni 4 0.049467 -0.001505 0.041509 0.064593 |
| Fe 5 -0.014810 -0.015348 0.013465 0.025223 |
| Ni 6 -0.068545 -0.041735 -0.032880 0.086725 |
| Cr 7 -0.016636 0.035357 0.015077 0.041884 |
| Cr 8 -0.004925 -0.017015 -0.023454 0.029391 |
| Ni 9 0.012321 0.012643 0.008144 0.019442 |
| Fe 10 -0.001785 0.009729 -0.004018 0.010676 |
| Cr 11 -0.049263 0.015997 0.006922 0.052256 |
| Cr 12 0.000273 0.009451 -0.002988 0.009915 |
| Fe 13 0.011162 -0.010201 -0.008889 0.017540 |
| Co 14 -0.004468 0.005741 -0.003150 0.007927 |
| Cr 15 -0.006053 0.015399 0.029307 0.033655 |
| Cr 16 0.014055 -0.009413 -0.004333 0.017462 |
| Co 17 -0.003335 0.005211 0.008719 0.010691 |
| Cr 18 -0.022049 0.002275 0.017404 0.028183 |
| Co 19 -0.022976 -0.001557 -0.009046 0.024741 |
| Ni 20 0.026937 0.025180 0.009057 0.037970 |
| Fe 21 -0.009017 -0.001216 0.007879 0.012036 |
| Co 22 -0.002170 -0.001829 -0.003078 0.004187 |
| Fe 23 0.007905 -0.005916 0.024669 0.026571 |
| Fe 24 -0.010384 0.003875 -0.005130 0.012213 |
| Cr 25 0.003922 -0.018159 -0.026906 0.032696 |
| Fe 26 0.014851 0.017188 0.017756 0.028831 |
| Cr 27 0.009936 -0.009449 0.008303 0.016030 |
| Co 28 0.007812 -0.005480 0.028131 0.029705 |
| Cr 29 -0.001995 -0.014495 -0.008563 0.016953 |
| Ni 30 0.015969 -0.005451 0.011129 0.020213 |
| Co 31 -0.002958 -0.014480 0.002525 0.014994 |
| Co 32 0.015789 -0.004779 0.006974 0.017910 |
| Ni 33 0.036261 -0.018599 0.026462 0.048590 |
| Co 34 0.015450 -0.023238 0.017943 0.033176 |
| Cr 35 0.002567 -0.011839 -0.016240 0.020261 |
| Cr 36 -0.001942 -0.010265 -0.023954 0.026133 |
| Ni 37 0.000586 -0.025199 -0.003813 0.025493 |
| Co 38 0.002746 -0.010019 0.003253 0.010886 |
| Cr 39 0.002851 -0.012811 -0.016368 0.020980 |
| Cr 40 0.002957 -0.009584 0.002337 0.010299 |
| Co 41 -0.022343 -0.010534 -0.003705 0.024978 |
| Ni 42 0.012636 -0.006982 -0.043694 0.046017 |
| Fe 43 -0.010021 0.002652 0.011813 0.015716 |
| Co 44 -0.003718 0.006919 -0.028247 0.029319 |
| Ni 45 -0.019232 0.009746 0.005077 0.022150 |
| Cr 46 -0.050107 -0.001055 0.005558 0.050425 |
| Ni 47 -0.024886 0.000760 0.009725 0.026729 |
| Fe 48 -0.027651 0.021738 -0.015147 0.038295 |
| Co 49 0.003634 0.038062 0.022787 0.044510 |
| Cr 50 -0.011505 -0.059686 -0.006287 0.061109 |
| Co 51 0.005697 0.028460 0.000780 0.029035 |
| Co 52 -0.002668 0.012879 -0.008674 0.015756 |
| Cr 53 -0.007043 0.011032 0.006598 0.014657 |
| Cr 54 0.001458 0.009111 -0.001026 0.009284 |
| Cr 55 -0.017726 -0.008155 0.032022 0.037499 |
| Co 56 -0.016730 0.005555 -0.014456 0.022798 |
| Ni 57 -0.006216 0.006443 0.030998 0.032265 |
| Ni 58 -0.006003 -0.003753 0.004029 0.008146 |
| Co 59 -0.003430 0.015749 -0.004177 0.016651 |
| Fe 60 -0.019896 0.004457 0.001815 0.020470 |
| Ni 61 0.023567 0.021555 0.000218 0.031939 |
| Co 62 -0.007644 -0.007389 -0.003321 0.011139 |
| Ni 63 -0.011951 0.012015 0.016229 0.023465 |
| Co 64 -0.005204 0.017890 -0.021298 0.028298 |
| Co 65 0.006994 0.012644 0.008781 0.016909 |
| Fe 66 0.000771 -0.019505 0.000050 0.019520 |
| Fe 67 0.026252 0.004836 -0.012788 0.029599 |
| Co 68 0.016481 0.001744 -0.017074 0.023795 |
| Co 69 -0.008073 -0.006364 0.009478 0.013982 |
| Ni 70 0.004163 -0.017394 0.005515 0.018716 |
| Ni 71 -0.021339 0.004112 0.014602 0.026182 |
| Fe 72 0.000751 -0.013408 -0.007092 0.015187 |
| Co 73 0.017938 0.004751 0.001601 0.018625 |
| Co 74 0.014371 -0.018015 0.001699 0.023107 |
| Co 75 -0.004340 -0.005653 0.010961 0.013074 |
| Co 76 -0.004823 0.005235 0.012002 0.013954 |
| Co 77 0.015724 0.009764 0.021001 0.027993 |
| Ni 78 0.000674 -0.009467 -0.007189 0.011906 |
| Ni 79 0.007580 -0.011103 0.002268 0.013634 |
| Fe 80 0.006072 -0.023204 0.007737 0.025203 |
| Fe 81 -0.017717 -0.012918 0.010073 0.024130 |
| Ni 82 0.017344 0.001722 0.024552 0.030110 |
| Fe 83 -0.023647 -0.009413 -0.010315 0.027463 |
| Cr 84 -0.018622 0.020515 0.040618 0.049168 |
| Ni 85 0.003455 0.004364 0.009745 0.011222 |
| Ni 86 -0.003942 0.009730 0.011556 0.015613 |
| Cr 87 0.022143 -0.008958 -0.014222 0.027799 |
| Fe 88 -0.018050 -0.006132 0.006272 0.020068 |
| Ni 89 0.001490 0.035425 0.028626 0.045570 |
| Ni 90 0.011806 -0.040599 -0.022383 0.047840 |
| Cr 91 0.016180 -0.013247 -0.031918 0.038158 |
| Cr 92 -0.002294 0.013034 0.027966 0.030939 |
| Cr 93 0.007013 -0.037484 0.010434 0.039536 |
| Ni 94 -0.027204 -0.007992 0.000082 0.028353 |
| Co 95 -0.010532 -0.003629 -0.012924 0.017062 |
| Co 96 0.004889 0.014334 0.002961 0.015431 |
| Fe 97 -0.001479 0.003370 0.021356 0.021671 |
| Fe 98 -0.007156 -0.002150 0.009812 0.012333 |
| Ni 99 -0.003132 0.017019 -0.026992 0.032063 |
| Cr 100 0.019100 0.029248 -0.026689 0.043961 |
| Fe 101 -0.012731 -0.017608 0.000413 0.021732 |
| Ni 102 0.012127 -0.003159 0.025617 0.028518 |
| Fe 103 0.022540 -0.019235 0.006352 0.030305 |
| Co 104 -0.014397 -0.019109 0.002810 0.024090 |
| Ni 105 -0.000283 -0.023877 0.010263 0.025990 |
| Ni 106 0.020525 -0.015024 0.050715 0.056736 |
| Cr 107 -0.002625 -0.003891 0.009222 0.010347 |
| Fe 108 0.012567 -0.007931 0.007504 0.016647 |
| Cr 109 0.035994 -0.017466 -0.024475 0.046901 |
| Fe 110 0.022421 0.024576 0.010808 0.034979 |
| Fe 111 0.006401 -0.007623 0.001673 0.010094 |
| Fe 112 0.009722 -0.021293 0.012850 0.026702 |
| Cr 113 0.009022 -0.001277 -0.028051 0.029493 |
| Cr 114 0.010789 -0.003782 -0.011821 0.016445 |
| Cr 115 0.017189 -0.025333 0.016947 0.034992 |
| Cr 116 0.038046 0.013112 0.017867 0.044030 |
| Ni 117 -0.009022 -0.003898 0.007633 0.012444 |
| Fe 118 -0.004899 -0.008046 -0.005667 0.010994 |
| Cr 119 0.069395 -0.040468 -0.021656 0.083201 |
| Fe 120 0.001094 0.017129 0.012433 0.021194 |
| Cr 121 -0.004169 -0.003594 0.001955 0.005841 |
| Cr 122 0.019514 0.005727 -0.003565 0.020647 |
| Fe 123 -0.011140 0.017641 0.004774 0.021403 |
| Ni 124 -0.001160 -0.032622 -0.021582 0.039132 |
| Fe 125 -0.020812 0.015248 0.032765 0.041704 |
| Fe 126 -0.004418 0.000319 0.000540 0.004462 |
| Ni 127 -0.020269 0.004576 -0.029262 0.035890 |
| Fe 128 -0.006452 0.003768 -0.001260 0.007577 |
| Cr 129 -0.041425 0.002128 -0.016130 0.044506 |
| Co 130 -0.020655 0.030506 -0.015850 0.040106 |
| Co 131 -0.015602 -0.009650 -0.007369 0.019770 |
| Ni 132 -0.029487 -0.020569 -0.016913 0.039732 |
| Fe 133 0.002676 0.009906 -0.001606 0.010386 |
| Ni 134 -0.032751 -0.024461 -0.040237 0.057358 |
| Co 135 0.003233 -0.000120 0.013752 0.014128 |
| Fe 136 -0.035562 -0.015966 0.030338 0.049396 |
| Ni 137 0.007373 0.001876 -0.002043 0.007878 |
| Fe 138 0.002291 -0.000662 0.000348 0.002410 |
| Co 139 -0.022527 -0.008047 -0.014540 0.027993 |
| Co 140 0.009856 0.002974 0.012967 0.016556 |
| Co 141 -0.002335 0.004066 -0.000092 0.004690 |
| Ni 142 -0.019422 -0.029101 -0.016666 0.038754 |
| Cr 143 -0.003784 0.006320 -0.006646 0.009921 |
| Co 144 0.007568 -0.007703 -0.006520 0.012614 |
| Fe 145 -0.007523 0.006771 -0.000601 0.010140 |
| Cr 146 -0.016406 0.032586 -0.014137 0.039126 |
| Cr 147 0.008721 0.009152 0.021911 0.025297 |
| Co 148 0.001305 -0.008713 0.027240 0.028629 |
| Fe 149 0.003167 0.010999 0.011596 0.016293 |
| Ni 150 -0.003103 0.017831 -0.008441 0.019971 |
| Cr 151 0.016150 -0.009902 -0.010179 0.021505 |
| Ni 152 -0.018586 0.004389 -0.025408 0.031784 |
| Ni 153 -0.013419 -0.028628 -0.012514 0.034003 |
| Co 154 0.036671 0.006897 0.012471 0.039343 |
| Ni 155 0.099511 0.048486 0.036745 0.116634 |
| Fe 156 0.025477 0.014874 -0.006239 0.030154 |
| Fe 157 0.025020 0.008230 -0.000695 0.026348 |
| Cr 158 0.015860 0.019331 -0.005168 0.025533 |
| Cr 159 -0.009363 -0.040426 0.000610 0.041500 |
| Co 160 0.003586 0.005329 -0.004651 0.007930 |
| Fe 161 0.009036 0.001953 0.003974 0.010062 |
| Co 162 0.009183 -0.003238 -0.004031 0.010539 |
| Ni 163 0.006307 0.023602 -0.009861 0.026345 |
| Ni 164 -0.009531 0.007630 0.007190 0.014169 |
| Ni 165 -0.020817 0.008586 -0.000063 0.022518 |
| Cr 166 0.025466 0.001146 0.000667 0.025501 |
| Fe 167 0.015978 -0.016764 0.002895 0.023339 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| OPT 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.404 dE = 7.873558e-01 dH = 1.714718e-01 |
| 1 E = -289.289 dE = 1.151158e-01 dH = 1.243595e+00 |
| 2 E = -289.585 dE = 2.957885e-01 dH = 2.045557e-01 |
| 3 E = -289.772 dE = 1.870590e-01 dH = 7.202995e-02 |
| 4 E = -289.762 dE = 1.054066e-02 dH = 2.791679e-02 |
| 5 E = -289.725 dE = 3.703612e-02 dH = 1.339584e-02 |
| 6 E = -289.666 dE = 5.898922e-02 dH = 7.049537e-03 |
| 7 E = -289.596 dE = 6.979155e-02 dH = 6.284708e-03 |
| 8 E = -289.523 dE = 7.250071e-02 dH = 6.018077e-03 |
| 9 E = -289.456 dE = 6.701253e-02 dH = 3.793097e-03 |
| 10 E = -289.368 dE = 8.787512e-02 dH = 4.532252e-03 |
| 11 E = -289.285 dE = 8.299777e-02 dH = 2.796280e-03 |
| 12 E = -289.238 dE = 4.691987e-02 dH = 1.782539e-03 |
| 13 E = -289.203 dE = 3.512046e-02 dH = 1.585175e-03 |
| 14 E = -289.172 dE = 3.156983e-02 dH = 8.479129e-04 |
| 15 E = -289.155 dE = 1.678501e-02 dH = 4.331486e-04 |
| 16 E = -289.134 dE = 2.088348e-02 dH = 3.654300e-04 |
| 17 E = -289.11 dE = 2.453417e-02 dH = 4.261568e-04 |
| 18 E = -289.066 dE = 4.361476e-02 dH = 2.853779e-04 |
| 19 E = -289.032 dE = 3.412600e-02 dH = 3.907072e-04 |
| 20 E = -289.021 dE = 1.049702e-02 dH = 1.911559e-04 |
| 21 E = -289.027 dE = 5.254872e-03 dH = 1.649573e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.906 dE = 3.342041e-01 dH = 8.653432e-02 |
| 1 E = -288.913 dE = 7.124648e-03 dH = 6.459070e-01 |
| 2 E = -288.853 dE = 6.030344e-02 dH = 1.234814e-01 |
| 3 E = -288.781 dE = 7.189916e-02 dH = 3.924447e-02 |
| 4 E = -288.789 dE = 7.769299e-03 dH = 1.182186e-02 |
| 5 E = -288.809 dE = 1.990923e-02 dH = 5.974747e-03 |
| 6 E = -288.836 dE = 2.687714e-02 dH = 3.456364e-03 |
| 7 E = -288.865 dE = 2.959350e-02 dH = 2.324010e-03 |
| 8 E = -288.887 dE = 2.153255e-02 dH = 2.156323e-03 |
| 9 E = -288.917 dE = 3.032233e-02 dH = 1.542379e-03 |
| 10 E = -288.944 dE = 2.641135e-02 dH = 9.439435e-04 |
| 11 E = -288.973 dE = 2.936525e-02 dH = 7.357162e-04 |
| 12 E = -288.993 dE = 1.990390e-02 dH = 5.310724e-04 |
| 13 E = -289.004 dE = 1.131992e-02 dH = 3.572189e-04 |
| 14 E = -289.016 dE = 1.147792e-02 dH = 2.801633e-04 |
| 15 E = -289.025 dE = 9.198005e-03 dH = 1.894146e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.97 dE = 1.487464e-01 dH = 4.909179e-02 |
| 1 E = -288.997 dE = 2.624081e-02 dH = 3.991977e-01 |
| 2 E = -288.968 dE = 2.837849e-02 dH = 6.076214e-02 |
| 3 E = -288.931 dE = 3.717234e-02 dH = 1.965184e-02 |
| 4 E = -288.935 dE = 4.308268e-03 dH = 7.684997e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.003 dE = 1.214041e+00 dH = 4.656832e-01 |
| 1 E = -288.516 dE = 5.128125e-01 dH = 2.273157e+00 |
| 2 E = -288.968 dE = 4.517613e-01 dH = 3.721607e-01 |
| 3 E = -289.021 dE = 5.355568e-02 dH = 1.874533e-01 |
| 4 E = -289.054 dE = 3.224985e-02 dH = 8.586429e-02 |
| 5 E = -289.049 dE = 4.182288e-03 dH = 5.022457e-02 |
| 6 E = -289.031 dE = 1.807952e-02 dH = 2.938338e-02 |
| 7 E = -289.036 dE = 4.655327e-03 dH = 2.086006e-02 |
| 8 E = -289.043 dE = 6.780045e-03 dH = 1.109841e-02 |
| 9 E = -289.04 dE = 2.491661e-03 dH = 4.432166e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.031875 0.005820 0.007538 0.033268 |
| Fe 1 0.006816 0.002710 0.006217 0.009615 |
| Co 2 0.000069 -0.009792 0.003536 0.010411 |
| Co 3 0.013449 -0.007865 -0.007027 0.017091 |
| Ni 4 0.040765 -0.005637 0.015827 0.044091 |
| Fe 5 -0.006824 -0.032832 0.009791 0.034934 |
| Ni 6 -0.077874 -0.048000 -0.034845 0.097890 |
| Cr 7 0.006185 0.022064 0.007190 0.024016 |
| Cr 8 -0.003322 -0.009903 -0.013690 0.017220 |
| Ni 9 0.001995 0.007530 -0.000605 0.007814 |
| Fe 10 0.002732 0.029084 -0.016407 0.033504 |
| Cr 11 -0.032906 0.014975 0.001454 0.036182 |
| Cr 12 0.008419 0.000553 0.001573 0.008583 |
| Fe 13 0.013435 -0.000597 -0.003074 0.013795 |
| Co 14 -0.002162 -0.005377 -0.013719 0.014893 |
| Cr 15 -0.017333 0.009379 0.015735 0.025219 |
| Cr 16 0.006613 0.001900 -0.002021 0.007171 |
| Co 17 -0.006991 0.015481 0.003803 0.017407 |
| Cr 18 -0.011004 0.007739 0.010667 0.017169 |
| Co 19 -0.002875 0.001926 0.003617 0.005006 |
| Ni 20 0.026400 0.008091 0.008312 0.028836 |
| Fe 21 -0.019403 -0.008605 0.003315 0.021483 |
| Co 22 -0.022916 0.002747 0.007319 0.024213 |
| Fe 23 -0.001761 0.002414 0.028653 0.028809 |
| Fe 24 -0.003759 0.007424 0.010070 0.013064 |
| Cr 25 0.025590 -0.008995 -0.006932 0.027997 |
| Fe 26 0.031756 -0.000952 0.021133 0.038157 |
| Cr 27 0.014990 -0.014580 0.009278 0.022877 |
| Co 28 -0.002521 -0.005764 0.035272 0.035829 |
| Cr 29 -0.002412 -0.010256 -0.002722 0.010881 |
| Ni 30 0.016758 0.003202 0.010402 0.019982 |
| Co 31 0.015703 -0.008614 0.003289 0.018210 |
| Co 32 0.031786 -0.004854 -0.001283 0.032180 |
| Ni 33 0.039777 -0.035584 0.013374 0.055021 |
| Co 34 0.003326 -0.039480 0.017755 0.043416 |
| Cr 35 0.002422 -0.004974 -0.009469 0.010967 |
| Cr 36 0.005168 -0.008803 -0.013813 0.017176 |
| Ni 37 0.007824 -0.019802 -0.002156 0.021400 |
| Co 38 0.010297 -0.007334 -0.005313 0.013713 |
| Cr 39 0.029158 -0.008831 -0.005369 0.030935 |
| Cr 40 0.014160 -0.023467 0.009676 0.029066 |
| Co 41 -0.023148 -0.021228 0.011977 0.033614 |
| Ni 42 0.008701 0.002180 -0.021791 0.023565 |
| Fe 43 -0.016781 -0.011362 0.008169 0.021850 |
| Co 44 -0.002024 0.004005 -0.024131 0.024544 |
| Ni 45 -0.018591 0.016908 -0.004009 0.025448 |
| Cr 46 -0.029301 -0.003636 0.010639 0.031384 |
| Ni 47 -0.018641 -0.002991 0.011772 0.022249 |
| Fe 48 -0.031412 0.012813 -0.005841 0.034424 |
| Co 49 -0.000108 0.008829 0.002477 0.009171 |
| Cr 50 -0.008556 -0.035656 -0.007090 0.037347 |
| Co 51 0.002385 0.028027 -0.008022 0.029250 |
| Co 52 -0.004620 0.025444 -0.015346 0.030071 |
| Cr 53 -0.009264 0.011810 0.001998 0.015143 |
| Cr 54 0.001380 0.008856 0.003972 0.009804 |
| Cr 55 -0.009534 0.008805 0.010790 0.016878 |
| Co 56 -0.011388 -0.009524 -0.017887 0.023245 |
| Ni 57 -0.004428 0.005222 0.016351 0.017727 |
| Ni 58 -0.002907 0.013642 0.003800 0.014456 |
| Co 59 -0.007744 0.025717 0.001162 0.026883 |
| Fe 60 -0.019143 0.013472 0.005112 0.023960 |
| Ni 61 0.014683 0.010314 0.004020 0.018389 |
| Co 62 -0.010866 -0.014228 -0.004767 0.018526 |
| Ni 63 -0.008191 0.006183 0.017089 0.019933 |
| Co 64 -0.003258 0.014378 0.001684 0.014838 |
| Co 65 0.002716 0.019081 0.013379 0.023462 |
| Fe 66 -0.010862 -0.004317 0.003178 0.012112 |
| Fe 67 0.010549 0.004428 -0.014509 0.018477 |
| Co 68 0.013152 -0.006273 -0.016736 0.022190 |
| Co 69 -0.005530 -0.014326 0.002300 0.015527 |
| Ni 70 0.006091 -0.007187 0.013003 0.016057 |
| Ni 71 -0.031675 -0.001382 0.011221 0.033632 |
| Fe 72 -0.012060 -0.005445 -0.001951 0.013375 |
| Co 73 0.001545 0.007688 -0.007675 0.010973 |
| Co 74 0.007348 -0.015626 0.000242 0.017269 |
| Co 75 0.000215 -0.020332 0.011447 0.023334 |
| Co 76 0.001120 0.000053 0.014848 0.014891 |
| Co 77 0.013144 0.011640 0.015027 0.023110 |
| Ni 78 -0.003139 -0.016455 -0.002372 0.016919 |
| Ni 79 -0.000997 -0.009717 -0.005460 0.011190 |
| Fe 80 0.000430 -0.010229 0.002096 0.010450 |
| Fe 81 -0.020462 -0.013977 0.010745 0.027009 |
| Ni 82 0.004493 -0.010951 0.022059 0.025034 |
| Fe 83 -0.019337 -0.009596 -0.001305 0.021627 |
| Cr 84 -0.024939 0.002372 0.009327 0.026731 |
| Ni 85 -0.000366 0.001371 0.004037 0.004279 |
| Ni 86 -0.003242 0.015259 0.001611 0.015683 |
| Cr 87 0.001379 -0.003817 -0.005600 0.006916 |
| Fe 88 -0.025752 0.000458 0.005078 0.026252 |
| Ni 89 -0.007013 -0.002680 0.005988 0.009603 |
| Ni 90 -0.010907 -0.010852 -0.003923 0.015878 |
| Cr 91 0.004281 -0.007255 -0.012981 0.015475 |
| Cr 92 -0.008969 -0.003850 0.005176 0.011048 |
| Cr 93 0.004586 -0.007955 -0.000042 0.009183 |
| Ni 94 -0.027873 0.004998 -0.009723 0.029940 |
| Co 95 -0.014056 0.000332 -0.008122 0.016237 |
| Co 96 -0.005270 0.004528 0.003526 0.007792 |
| Fe 97 -0.017557 -0.009346 0.016288 0.025708 |
| Fe 98 -0.005970 -0.008635 0.008644 0.013598 |
| Ni 99 0.000874 0.016009 -0.004649 0.016693 |
| Cr 100 0.007731 0.019861 -0.013990 0.025494 |
| Fe 101 -0.023069 0.000247 -0.002186 0.023174 |
| Ni 102 -0.001731 -0.008260 0.008998 0.012337 |
| Fe 103 0.006351 -0.015117 0.005223 0.017209 |
| Co 104 -0.017971 -0.021498 -0.000533 0.028025 |
| Ni 105 -0.000576 -0.015550 0.011960 0.019626 |
| Ni 106 0.003323 -0.017081 0.031514 0.036000 |
| Cr 107 -0.002683 -0.001676 0.000694 0.003238 |
| Fe 108 0.000258 -0.002058 0.006553 0.006873 |
| Cr 109 0.018608 -0.013064 0.000513 0.022742 |
| Fe 110 0.013755 0.006272 0.012296 0.019486 |
| Fe 111 0.005442 -0.013364 0.006437 0.015800 |
| Fe 112 0.002059 -0.024616 0.016620 0.029773 |
| Cr 113 0.007691 -0.004042 -0.004686 0.009871 |
| Cr 114 0.006388 -0.005236 -0.007516 0.011168 |
| Cr 115 0.014587 -0.008391 0.011729 0.020512 |
| Cr 116 0.026751 0.005777 0.007286 0.028321 |
| Ni 117 -0.005720 -0.005957 0.004910 0.009608 |
| Fe 118 -0.005102 -0.013850 0.002355 0.014946 |
| Cr 119 0.056820 -0.015629 -0.003956 0.059063 |
| Fe 120 -0.008950 0.005870 0.010637 0.015090 |
| Cr 121 0.001463 -0.000787 0.006273 0.006489 |
| Cr 122 0.008068 0.006317 -0.003281 0.010759 |
| Fe 123 -0.018022 0.009263 0.007252 0.021522 |
| Ni 124 -0.004679 -0.014003 0.005749 0.015844 |
| Fe 125 -0.017475 -0.014573 0.015492 0.027527 |
| Fe 126 0.004002 0.004226 -0.009171 0.010862 |
| Ni 127 -0.008495 0.011729 -0.034853 0.037742 |
| Fe 128 -0.000402 0.007482 -0.011505 0.013730 |
| Cr 129 -0.037391 0.008186 -0.008011 0.039106 |
| Co 130 -0.029637 0.024653 -0.016772 0.042041 |
| Co 131 -0.010804 -0.017228 -0.008193 0.021924 |
| Ni 132 -0.014583 -0.015340 -0.007633 0.022500 |
| Fe 133 0.014361 0.008454 -0.010098 0.019486 |
| Ni 134 -0.020942 -0.020630 -0.043915 0.052846 |
| Co 135 0.008412 0.004798 0.001242 0.009763 |
| Fe 136 -0.035874 -0.007121 0.015675 0.039791 |
| Ni 137 0.001305 -0.003064 -0.008059 0.008720 |
| Fe 138 0.007052 -0.003303 -0.002028 0.008047 |
| Co 139 -0.007235 -0.009654 -0.009834 0.015565 |
| Co 140 0.021080 0.000904 0.021352 0.030018 |
| Co 141 0.010852 0.002040 0.000190 0.011044 |
| Ni 142 -0.003228 -0.014396 -0.005431 0.015721 |
| Cr 143 0.000936 0.001826 -0.005148 0.005542 |
| Co 144 0.011810 -0.007908 -0.003356 0.014604 |
| Fe 145 -0.003584 0.005182 0.007944 0.010140 |
| Cr 146 -0.007425 0.025318 -0.014483 0.030098 |
| Cr 147 0.018239 0.001971 0.013195 0.022598 |
| Co 148 0.018108 -0.006429 0.026983 0.033126 |
| Fe 149 0.010405 0.019598 0.012935 0.025684 |
| Ni 150 -0.000468 0.011297 -0.007084 0.013342 |
| Cr 151 0.016585 -0.002992 -0.006381 0.018020 |
| Ni 152 -0.013374 0.003175 -0.016039 0.021123 |
| Ni 153 -0.003464 -0.025009 -0.001307 0.025281 |
| Co 154 0.041887 0.011944 0.011595 0.045074 |
| Ni 155 0.120868 0.060904 0.050077 0.144313 |
| Fe 156 0.033143 0.018506 0.000521 0.037963 |
| Fe 157 0.021461 0.011548 0.000355 0.024373 |
| Cr 158 0.013805 0.014951 -0.004228 0.020784 |
| Cr 159 -0.010970 -0.031608 0.001038 0.033473 |
| Co 160 0.003587 -0.002636 0.002575 0.005143 |
| Fe 161 0.015039 0.001361 0.006535 0.016454 |
| Co 162 0.012808 0.007936 -0.003640 0.015501 |
| Ni 163 0.001702 0.018266 -0.009806 0.020801 |
| Ni 164 -0.007212 0.014842 0.000965 0.016529 |
| Ni 165 -0.025692 0.008840 0.003948 0.027456 |
| Cr 166 0.019226 -0.002465 -0.002759 0.019579 |
| Fe 167 0.024542 -0.022122 0.003546 0.033230 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| OPT 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.59 dE = 4.544331e-01 dH = 1.102623e-01 |
| 1 E = -289.317 dE = 2.723401e-01 dH = 5.147960e-01 |
| 2 E = -289.21 dE = 1.068611e-01 dH = 7.181459e-02 |
| 3 E = -289.184 dE = 2.623611e-02 dH = 3.324586e-02 |
| 4 E = -289.184 dE = 1.127500e-04 dH = 1.809519e-02 |
| 5 E = -289.192 dE = 7.932047e-03 dH = 7.883159e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -286.99 dE = 2.434605e+00 dH = 8.470777e-01 |
| 1 E = -284.016 dE = 2.973859e+00 dH = 8.909372e+00 |
| 2 E = -288.344 dE = 4.328473e+00 dH = 1.255904e+00 |
| 3 E = -288.809 dE = 4.648468e-01 dH = 4.054816e-01 |
| 4 E = -288.974 dE = 1.653149e-01 dH = 2.264569e-01 |
| 5 E = -288.982 dE = 7.591468e-03 dH = 1.878567e-01 |
| 6 E = -289.006 dE = 2.457250e-02 dH = 1.493657e-01 |
| 7 E = -289.082 dE = 7.542533e-02 dH = 9.538748e-02 |
| 8 E = -289.135 dE = 5.348284e-02 dH = 5.971188e-02 |
| 9 E = -289.134 dE = 1.582467e-03 dH = 3.495989e-02 |
| 10 E = -289.121 dE = 1.251442e-02 dH = 2.214931e-02 |
| 11 E = -289.118 dE = 3.759595e-03 dH = 1.157387e-02 |
| 12 E = -289.111 dE = 6.596706e-03 dH = 3.519014e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.003750 -0.017017 -0.003589 0.017791 |
| Fe 1 0.005798 -0.017623 -0.014593 0.023605 |
| Co 2 -0.000053 -0.013379 0.006477 0.014864 |
| Co 3 -0.019164 -0.007654 -0.000258 0.020637 |
| Ni 4 -0.098395 -0.004887 -0.034234 0.104295 |
| Fe 5 -0.035010 -0.022893 0.003756 0.041999 |
| Ni 6 -0.079061 -0.023822 -0.026100 0.086599 |
| Cr 7 0.033617 -0.018042 -0.011658 0.039894 |
| Cr 8 -0.002304 0.021146 0.041750 0.046856 |
| Ni 9 0.035897 -0.028433 0.015315 0.048286 |
| Fe 10 -0.018380 -0.015893 0.030470 0.038972 |
| Cr 11 -0.052419 0.007773 0.022661 0.057635 |
| Cr 12 -0.010603 -0.003858 0.017826 0.021097 |
| Fe 13 -0.003581 0.022951 0.004505 0.023661 |
| Co 14 0.012431 0.014362 0.011108 0.022004 |
| Cr 15 0.013684 -0.010867 -0.021507 0.027711 |
| Cr 16 0.025526 0.018530 0.003706 0.031759 |
| Co 17 0.005531 -0.008664 0.004757 0.011326 |
| Cr 18 -0.025043 0.008413 -0.020104 0.033198 |
| Co 19 0.014582 0.043302 0.007325 0.046275 |
| Ni 20 -0.016328 -0.013695 -0.014264 0.025644 |
| Fe 21 0.019343 -0.006011 0.005908 0.021100 |
| Co 22 -0.001699 -0.004717 0.003248 0.005974 |
| Fe 23 0.006630 0.000820 -0.009566 0.011667 |
| Fe 24 -0.014075 -0.009178 -0.008022 0.018620 |
| Cr 25 -0.002041 0.022836 0.030101 0.037838 |
| Fe 26 0.009040 -0.014263 -0.032542 0.036662 |
| Cr 27 0.011753 0.008169 0.008441 0.016617 |
| Co 28 -0.008048 -0.009888 -0.017946 0.022014 |
| Cr 29 -0.004701 -0.011111 -0.004521 0.012884 |
| Ni 30 -0.025334 -0.023876 -0.017704 0.039055 |
| Co 31 -0.012909 -0.002797 -0.001033 0.013249 |
| Co 32 -0.007663 -0.018836 -0.025903 0.032932 |
| Ni 33 -0.013970 -0.002899 -0.015981 0.021423 |
| Co 34 0.001871 0.002151 -0.013691 0.013985 |
| Cr 35 -0.005247 0.013330 0.012804 0.019214 |
| Cr 36 -0.004235 -0.022209 0.015003 0.027134 |
| Ni 37 -0.008194 -0.013012 0.025978 0.030188 |
| Co 38 -0.007612 -0.033733 0.005976 0.035094 |
| Cr 39 -0.006247 -0.012694 0.015861 0.021254 |
| Cr 40 -0.023180 -0.008756 0.013071 0.028015 |
| Co 41 -0.028172 -0.024231 0.013019 0.039374 |
| Ni 42 0.031015 0.029015 0.047904 0.064021 |
| Fe 43 0.005903 -0.012140 0.004444 0.014212 |
| Co 44 0.026266 -0.028520 0.043436 0.058224 |
| Ni 45 0.058140 -0.031829 -0.004093 0.066408 |
| Cr 46 0.050073 -0.003570 0.035067 0.061235 |
| Ni 47 -0.005548 0.027611 0.015184 0.031995 |
| Fe 48 -0.047048 -0.026015 0.000526 0.053764 |
| Co 49 -0.003213 -0.037700 -0.019766 0.042688 |
| Cr 50 0.004026 0.086815 0.025828 0.090665 |
| Co 51 0.000454 -0.045326 -0.010387 0.046504 |
| Co 52 0.008020 -0.016730 0.021416 0.028335 |
| Cr 53 -0.026139 0.005775 0.004729 0.027184 |
| Cr 54 -0.007668 0.012968 0.009431 0.017774 |
| Cr 55 0.028940 0.045595 -0.051417 0.074566 |
| Co 56 0.017361 -0.012814 0.036885 0.042733 |
| Ni 57 0.006155 -0.006480 -0.023178 0.024842 |
| Ni 58 0.011565 0.024648 -0.001589 0.027273 |
| Co 59 -0.004687 -0.010327 -0.002503 0.011614 |
| Fe 60 -0.002965 0.022839 -0.002292 0.023145 |
| Ni 61 -0.005358 -0.011999 -0.015052 0.019982 |
| Co 62 0.003970 0.028611 0.014299 0.032230 |
| Ni 63 -0.004133 -0.006774 -0.018198 0.019853 |
| Co 64 0.035578 0.004699 0.017781 0.040050 |
| Co 65 0.033834 -0.012308 -0.017392 0.039984 |
| Fe 66 0.010125 0.004276 0.000406 0.010998 |
| Fe 67 0.018440 0.001102 -0.012787 0.022467 |
| Co 68 0.046429 0.012916 0.009671 0.049153 |
| Co 69 0.000738 0.020561 -0.015301 0.025640 |
| Ni 70 0.018464 0.034485 0.004238 0.039345 |
| Ni 71 -0.009745 -0.023980 -0.031686 0.040914 |
| Fe 72 0.034951 -0.003920 0.019123 0.040033 |
| Co 73 0.030048 -0.018225 0.000912 0.035155 |
| Co 74 0.063989 -0.001635 0.001636 0.064031 |
| Co 75 0.042245 -0.007272 0.001677 0.042899 |
| Co 76 0.003537 -0.005705 -0.015941 0.017297 |
| Co 77 0.011843 0.009679 -0.017234 0.023043 |
| Ni 78 0.040056 -0.018192 0.019724 0.048213 |
| Ni 79 0.007305 -0.022577 -0.007632 0.024926 |
| Fe 80 0.029323 -0.010972 0.002376 0.031399 |
| Fe 81 0.037252 -0.009799 -0.017014 0.042110 |
| Ni 82 -0.021556 -0.005632 -0.007798 0.023605 |
| Fe 83 -0.018742 -0.000194 0.028821 0.034379 |
| Cr 84 -0.001222 -0.039542 -0.064689 0.075827 |
| Ni 85 -0.015163 0.008532 0.001232 0.017442 |
| Ni 86 -0.021942 -0.017816 -0.002341 0.028361 |
| Cr 87 -0.038860 -0.004030 0.016465 0.042396 |
| Fe 88 -0.027206 -0.001825 0.001801 0.027326 |
| Ni 89 -0.023950 -0.051340 -0.051198 0.076359 |
| Ni 90 -0.040501 0.075150 0.043052 0.095610 |
| Cr 91 0.002582 0.020528 0.057537 0.061144 |
| Cr 92 -0.037809 -0.046353 -0.031724 0.067709 |
| Cr 93 -0.008585 0.047391 -0.014615 0.050331 |
| Ni 94 -0.005468 -0.007056 -0.015961 0.018287 |
| Co 95 -0.002386 0.008841 0.030408 0.031757 |
| Co 96 0.000617 0.001366 0.025202 0.025246 |
| Fe 97 -0.016887 -0.016927 0.009110 0.025587 |
| Fe 98 -0.011006 -0.009635 -0.014960 0.020923 |
| Ni 99 0.012980 -0.015586 0.053949 0.057636 |
| Cr 100 -0.027178 -0.032937 0.030394 0.052414 |
| Fe 101 -0.013313 0.012578 0.018745 0.026208 |
| Ni 102 0.004817 -0.011400 -0.034855 0.036987 |
| Fe 103 0.015927 0.010153 0.009080 0.020957 |
| Co 104 -0.023242 0.017704 -0.005864 0.029799 |
| Ni 105 0.006672 0.031731 -0.015633 0.035997 |
| Ni 106 -0.011213 -0.022635 -0.044662 0.051310 |
| Cr 107 0.023160 -0.005499 -0.020078 0.031141 |
| Fe 108 0.009800 -0.012642 -0.001819 0.016098 |
| Cr 109 -0.013358 0.009108 0.056971 0.059221 |
| Fe 110 -0.026396 -0.020526 -0.008007 0.034383 |
| Fe 111 -0.028416 0.004608 -0.019056 0.034523 |
| Fe 112 0.008796 0.001166 -0.001992 0.009093 |
| Cr 113 0.033668 -0.000401 0.063589 0.071953 |
| Cr 114 0.024435 -0.026040 0.017623 0.039821 |
| Cr 115 0.021712 0.018460 0.001284 0.028528 |
| Cr 116 0.007160 -0.013845 -0.024147 0.028741 |
| Ni 117 -0.002383 0.002548 -0.018672 0.018995 |
| Fe 118 0.013749 -0.003007 0.017898 0.022769 |
| Cr 119 0.026301 0.059173 0.028877 0.070901 |
| Fe 120 0.014328 -0.026272 -0.001461 0.029961 |
| Cr 121 0.020294 -0.000393 0.011550 0.023354 |
| Cr 122 -0.012951 -0.004306 -0.001020 0.013686 |
| Fe 123 -0.010843 -0.033324 -0.002479 0.035131 |
| Ni 124 0.005644 0.066100 0.056064 0.086858 |
| Fe 125 0.011241 -0.056886 -0.040761 0.070879 |
| Fe 126 -0.010785 -0.000523 -0.006080 0.012391 |
| Ni 127 -0.010224 -0.002613 -0.017340 0.020299 |
| Fe 128 -0.005813 -0.014854 0.001449 0.016017 |
| Cr 129 -0.023342 0.012268 0.024302 0.035860 |
| Co 130 -0.003487 -0.006928 0.008551 0.011545 |
| Co 131 0.023723 0.004695 0.007816 0.025414 |
| Ni 132 -0.042263 0.001685 -0.000562 0.042301 |
| Fe 133 -0.030567 0.010203 -0.014490 0.035333 |
| Ni 134 -0.009829 -0.015881 -0.002031 0.018787 |
| Co 135 0.006508 -0.026455 -0.014761 0.030986 |
| Fe 136 -0.016721 -0.003690 -0.009787 0.019723 |
| Ni 137 -0.014572 -0.006723 -0.000062 0.016048 |
| Fe 138 -0.009374 0.006604 0.003865 0.012101 |
| Co 139 -0.024625 0.006926 -0.004273 0.025935 |
| Co 140 -0.034203 0.020251 -0.000186 0.039749 |
| Co 141 -0.018980 -0.026528 -0.007037 0.033369 |
| Ni 142 0.012460 0.000931 0.043393 0.045156 |
| Cr 143 -0.003618 -0.014639 0.000344 0.015084 |
| Co 144 0.013401 0.010992 -0.007832 0.019020 |
| Fe 145 -0.004521 0.011015 -0.008844 0.014832 |
| Cr 146 -0.028934 0.015811 -0.024641 0.041163 |
| Cr 147 -0.005356 -0.014861 -0.012584 0.020197 |
| Co 148 -0.000348 0.019514 0.021050 0.028706 |
| Fe 149 0.004141 -0.013060 -0.006295 0.015078 |
| Ni 150 0.015913 -0.004357 -0.007680 0.018198 |
| Cr 151 0.008087 0.007739 -0.007798 0.013642 |
| Ni 152 0.031716 0.010980 -0.002095 0.033629 |
| Ni 153 0.008474 0.027292 0.014868 0.032214 |
| Co 154 0.022170 0.033831 0.019450 0.044881 |
| Ni 155 0.053199 0.023511 0.031660 0.066222 |
| Fe 156 0.022876 0.012423 0.007835 0.027185 |
| Fe 157 0.022317 0.015027 -0.000725 0.026914 |
| Cr 158 0.020474 -0.010206 -0.006616 0.023814 |
| Cr 159 -0.009593 0.018720 -0.000288 0.021037 |
| Co 160 -0.010635 -0.008136 0.012159 0.018087 |
| Fe 161 -0.009909 0.006969 0.003314 0.012560 |
| Co 162 0.000274 0.007553 -0.000863 0.007608 |
| Ni 163 -0.008189 -0.000994 -0.010500 0.013353 |
| Ni 164 0.012015 0.014071 -0.018865 0.026425 |
| Ni 165 0.010853 0.004582 0.001069 0.011829 |
| Cr 166 0.001747 0.011023 -0.023273 0.025810 |
| Fe 167 0.026456 -0.003361 -0.007965 0.027833 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| OPT 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.641 dE = 8.448923e-01 dH = 1.625812e-01 |
| 1 E = -289.251 dE = 3.897669e-01 dH = 9.918303e-01 |
| 2 E = -289.144 dE = 1.079084e-01 dH = 2.750361e-01 |
| 3 E = -289.067 dE = 7.622845e-02 dH = 6.939970e-02 |
| 4 E = -289.053 dE = 1.383521e-02 dH = 1.400687e-02 |
| 5 E = -289.062 dE = 8.262411e-03 dH = 6.888542e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.024070 -0.015975 -0.001304 0.028918 |
| Fe 1 -0.018402 -0.007552 -0.001565 0.019952 |
| Co 2 -0.004236 0.003517 0.008858 0.010430 |
| Co 3 -0.000920 0.008401 0.000657 0.008477 |
| Ni 4 -0.044360 -0.006982 -0.021326 0.049713 |
| Fe 5 -0.030735 -0.040652 0.004947 0.051203 |
| Ni 6 -0.070553 -0.046261 -0.021670 0.087106 |
| Cr 7 0.032341 -0.019103 0.007920 0.038387 |
| Cr 8 0.004167 0.011948 0.035970 0.038131 |
| Ni 9 0.012069 -0.008123 0.007542 0.016387 |
| Fe 10 0.007875 0.010048 0.009012 0.015627 |
| Cr 11 -0.019462 -0.007530 0.006879 0.021973 |
| Cr 12 -0.000085 -0.011181 0.021747 0.024454 |
| Fe 13 -0.008881 0.002121 0.032536 0.033793 |
| Co 14 0.020533 -0.006002 -0.001829 0.021471 |
| Cr 15 0.015087 -0.007129 -0.009702 0.019302 |
| Cr 16 0.036339 0.015308 0.004473 0.039685 |
| Co 17 0.003882 0.005191 0.002360 0.006898 |
| Cr 18 -0.000000 0.006521 -0.007559 0.009983 |
| Co 19 0.031947 0.023642 0.017870 0.043577 |
| Ni 20 0.015580 -0.013948 -0.000213 0.020912 |
| Fe 21 0.004546 -0.006303 0.001983 0.008020 |
| Co 22 -0.006258 -0.000508 -0.004456 0.007699 |
| Fe 23 -0.001424 0.004802 -0.014258 0.015113 |
| Fe 24 -0.000906 0.003270 -0.003000 0.004530 |
| Cr 25 0.023376 0.013998 0.020110 0.033864 |
| Fe 26 0.036030 -0.008841 -0.012448 0.039132 |
| Cr 27 0.029372 -0.000558 -0.001249 0.029403 |
| Co 28 -0.013922 -0.019235 -0.009978 0.025756 |
| Cr 29 -0.015902 -0.009213 -0.011650 0.021759 |
| Ni 30 -0.013218 0.001089 -0.017436 0.021906 |
| Co 31 0.005818 0.005587 -0.005714 0.009885 |
| Co 32 0.030391 -0.002757 -0.002595 0.030626 |
| Ni 33 0.018819 -0.021965 -0.011161 0.031003 |
| Co 34 0.003229 -0.026388 -0.005121 0.027073 |
| Cr 35 -0.018079 0.004159 -0.001844 0.018643 |
| Cr 36 -0.013957 -0.010837 0.008983 0.019823 |
| Ni 37 -0.020622 -0.004502 0.002839 0.021297 |
| Co 38 0.008693 -0.000933 -0.005935 0.010567 |
| Cr 39 0.031615 -0.005659 0.006300 0.032730 |
| Cr 40 0.007069 -0.022079 -0.004060 0.023536 |
| Co 41 -0.034641 -0.027195 0.006944 0.044585 |
| Ni 42 0.022102 0.010135 0.047672 0.053515 |
| Fe 43 -0.003612 -0.010881 0.032735 0.034685 |
| Co 44 0.002061 -0.013932 0.025172 0.028844 |
| Ni 45 -0.001470 -0.003483 0.001384 0.004026 |
| Cr 46 0.019437 -0.012145 0.023675 0.032951 |
| Ni 47 -0.022394 -0.010840 0.022815 0.033757 |
| Fe 48 -0.034913 -0.035518 0.022040 0.054463 |
| Co 49 -0.004430 -0.021885 0.014942 0.026867 |
| Cr 50 0.006202 0.034255 0.018077 0.039226 |
| Co 51 -0.016441 -0.013419 -0.004446 0.021683 |
| Co 52 -0.008799 -0.001050 0.006803 0.011171 |
| Cr 53 -0.018470 0.003505 0.006431 0.019869 |
| Cr 54 0.001371 0.006974 0.019593 0.020843 |
| Cr 55 0.012196 0.022266 -0.016480 0.030267 |
| Co 56 -0.002698 -0.009393 0.000130 0.009773 |
| Ni 57 -0.016588 0.000715 -0.015817 0.022932 |
| Ni 58 -0.002116 0.023229 -0.016798 0.028744 |
| Co 59 -0.012357 0.016243 0.000538 0.020416 |
| Fe 60 -0.005180 0.025666 -0.000479 0.026187 |
| Ni 61 0.006071 -0.004019 -0.000302 0.007287 |
| Co 62 -0.013624 -0.006729 -0.009710 0.018033 |
| Ni 63 -0.020326 -0.005272 -0.016358 0.026618 |
| Co 64 -0.021906 -0.001104 -0.007801 0.023280 |
| Co 65 -0.008366 0.020865 -0.011154 0.025094 |
| Fe 66 -0.011532 0.020243 -0.006780 0.024264 |
| Fe 67 0.008603 0.006023 -0.015470 0.018698 |
| Co 68 0.010241 -0.006052 -0.009596 0.015284 |
| Co 69 -0.014087 -0.005455 -0.011247 0.018834 |
| Ni 70 -0.007745 0.009425 -0.010089 0.015831 |
| Ni 71 -0.033627 0.006164 -0.020071 0.039644 |
| Fe 72 -0.000927 0.016035 -0.002340 0.016231 |
| Co 73 -0.001556 0.008488 -0.008654 0.012221 |
| Co 74 0.003569 -0.009650 -0.018453 0.021128 |
| Co 75 -0.003839 -0.018905 -0.008476 0.021071 |
| Co 76 -0.021830 -0.014193 -0.008090 0.027266 |
| Co 77 -0.003582 0.011083 -0.001542 0.011749 |
| Ni 78 0.010272 -0.018222 0.003410 0.021194 |
| Ni 79 -0.003909 -0.000853 0.001041 0.004134 |
| Fe 80 -0.002192 -0.002627 -0.007828 0.008543 |
| Fe 81 -0.007705 -0.013850 -0.004448 0.016462 |
| Ni 82 -0.031416 -0.020998 -0.005916 0.038248 |
| Fe 83 -0.037807 -0.021811 0.015878 0.046446 |
| Cr 84 0.002233 -0.020453 -0.020098 0.028762 |
| Ni 85 -0.013530 -0.013038 0.012063 0.022329 |
| Ni 86 -0.015343 -0.010260 0.002403 0.018613 |
| Cr 87 -0.034987 0.001511 0.011049 0.036721 |
| Fe 88 -0.027641 -0.007110 0.027852 0.039879 |
| Ni 89 -0.001735 -0.036656 0.008163 0.037594 |
| Ni 90 -0.025514 0.018146 0.041761 0.052195 |
| Cr 91 -0.010450 0.006982 0.027706 0.030424 |
| Cr 92 -0.021249 -0.021517 -0.024116 0.038679 |
| Cr 93 -0.009228 0.029256 -0.012653 0.033184 |
| Ni 94 -0.015592 0.018597 -0.004006 0.024597 |
| Co 95 -0.002881 0.010842 0.026211 0.028510 |
| Co 96 0.005164 -0.010075 0.021829 0.024590 |
| Fe 97 -0.023003 -0.021088 0.006916 0.031963 |
| Fe 98 -0.021749 -0.012164 -0.026947 0.036703 |
| Ni 99 -0.008806 0.001626 -0.002430 0.009279 |
| Cr 100 -0.014914 -0.011853 0.015952 0.024847 |
| Fe 101 -0.026166 0.032564 -0.007484 0.042439 |
| Ni 102 -0.005249 0.006640 -0.024194 0.025631 |
| Fe 103 -0.001249 -0.014109 -0.004978 0.015013 |
| Co 104 -0.011983 -0.007695 -0.013586 0.019682 |
| Ni 105 -0.000604 0.004388 -0.013584 0.014288 |
| Ni 106 -0.010158 0.010114 -0.021502 0.025842 |
| Cr 107 0.002509 -0.000743 -0.005831 0.006391 |
| Fe 108 -0.003744 0.022216 -0.004995 0.023076 |
| Cr 109 -0.004361 0.000250 0.026454 0.026812 |
| Fe 110 -0.011801 -0.029121 -0.020057 0.037277 |
| Fe 111 -0.020489 -0.010264 -0.020774 0.030931 |
| Fe 112 0.008992 0.007040 0.012505 0.016935 |
| Cr 113 0.023321 0.003358 0.039647 0.046120 |
| Cr 114 0.013430 -0.000085 0.015434 0.020459 |
| Cr 115 0.020602 0.011043 -0.004616 0.023826 |
| Cr 116 0.013048 -0.010890 -0.015980 0.023328 |
| Ni 117 0.003204 -0.010277 -0.004838 0.011802 |
| Fe 118 -0.000675 -0.018583 0.001459 0.018652 |
| Cr 119 0.006010 0.025723 0.022557 0.034736 |
| Fe 120 0.003620 -0.010111 0.026511 0.028603 |
| Cr 121 0.009775 0.005825 0.003837 0.012009 |
| Cr 122 -0.006112 -0.003722 -0.003434 0.007938 |
| Fe 123 -0.013784 -0.026179 0.006417 0.030274 |
| Ni 124 0.004701 0.002508 0.035774 0.036169 |
| Fe 125 0.001599 -0.029584 0.010372 0.031390 |
| Fe 126 -0.007408 -0.009051 0.001188 0.011757 |
| Ni 127 0.005945 0.005031 -0.005929 0.009788 |
| Fe 128 0.010527 -0.004838 0.000965 0.011625 |
| Cr 129 -0.016346 0.012948 0.019861 0.028798 |
| Co 130 -0.021934 0.002492 0.024991 0.033345 |
| Co 131 -0.012070 -0.015583 0.023304 0.030522 |
| Ni 132 -0.010572 -0.001708 0.021027 0.023596 |
| Fe 133 -0.003729 0.013843 -0.034135 0.037024 |
| Ni 134 0.008424 -0.006794 -0.024172 0.026484 |
| Co 135 0.010415 -0.000204 -0.015701 0.018842 |
| Fe 136 -0.026292 0.014388 -0.011275 0.032022 |
| Ni 137 -0.036815 0.005735 -0.008058 0.038120 |
| Fe 138 -0.022146 -0.010289 -0.004832 0.024892 |
| Co 139 -0.013802 -0.005152 -0.007386 0.016480 |
| Co 140 0.026738 0.004094 -0.014898 0.030880 |
| Co 141 0.031485 -0.005624 -0.020736 0.038117 |
| Ni 142 0.027389 0.028727 0.005014 0.040007 |
| Cr 143 -0.004219 0.000196 -0.005804 0.007178 |
| Co 144 -0.012354 -0.002066 -0.024970 0.027936 |
| Fe 145 -0.006832 0.001335 -0.015000 0.016537 |
| Cr 146 -0.002965 0.005705 -0.021769 0.022698 |
| Cr 147 0.038686 -0.006163 -0.008402 0.040065 |
| Co 148 0.046569 0.009929 0.015434 0.050054 |
| Fe 149 0.030944 0.024238 0.000870 0.039316 |
| Ni 150 0.009052 0.009090 -0.022503 0.025902 |
| Cr 151 0.011776 0.006722 -0.015692 0.020739 |
| Ni 152 0.032703 -0.000957 -0.012418 0.034995 |
| Ni 153 0.040956 0.011955 0.003824 0.042836 |
| Co 154 0.066023 0.033517 0.015829 0.075716 |
| Ni 155 0.054572 0.020638 0.023248 0.062805 |
| Fe 156 0.045036 0.026210 0.006227 0.052478 |
| Fe 157 0.026205 0.015975 -0.004258 0.030985 |
| Cr 158 0.031583 -0.012419 -0.003263 0.034094 |
| Cr 159 0.019074 0.010913 0.000801 0.021989 |
| Co 160 0.039241 -0.008316 0.017871 0.043913 |
| Fe 161 0.030347 -0.008654 0.028488 0.042514 |
| Co 162 0.026772 0.019364 0.012566 0.035350 |
| Ni 163 0.006273 0.006581 -0.004478 0.010135 |
| Ni 164 0.011362 0.009548 -0.013202 0.019864 |
| Ni 165 0.014037 0.000898 0.016241 0.021486 |
| Cr 166 0.017707 -0.001595 0.003276 0.018078 |
| Fe 167 0.043085 -0.017743 0.030097 0.055470 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| OPT 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.509 dE = 9.219645e-01 dH = 3.122753e-01 |
| 1 E = -288.497 dE = 1.189142e-02 dH = 2.215815e+00 |
| 2 E = -289.088 dE = 5.901517e-01 dH = 4.027863e-01 |
| 3 E = -289.219 dE = 1.317752e-01 dH = 1.323904e-01 |
| 4 E = -289.246 dE = 2.666873e-02 dH = 4.770097e-02 |
| 5 E = -289.209 dE = 3.702412e-02 dH = 2.371343e-02 |
| 6 E = -289.198 dE = 1.138106e-02 dH = 1.196082e-02 |
| 7 E = -289.193 dE = 4.969470e-03 dH = 7.118755e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -287.275 dE = 2.140117e+00 dH = 3.384633e-01 |
| 1 E = -287.579 dE = 3.040587e-01 dH = 2.333221e+00 |
| 2 E = -288.611 dE = 1.031375e+00 dH = 4.865537e-01 |
| 3 E = -288.878 dE = 2.668280e-01 dH = 1.636741e-01 |
| 4 E = -288.964 dE = 8.640136e-02 dH = 5.232156e-02 |
| 5 E = -288.983 dE = 1.916029e-02 dH = 3.972162e-02 |
| 6 E = -288.994 dE = 1.126772e-02 dH = 2.659280e-02 |
| 7 E = -289.025 dE = 3.082093e-02 dH = 1.753447e-02 |
| 8 E = -289.048 dE = 2.228930e-02 dH = 8.676505e-03 |
| 9 E = -289.061 dE = 1.318027e-02 dH = 5.571395e-03 |
| 10 E = -289.06 dE = 4.043095e-04 dH = 2.973782e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.011118 -0.026409 -0.022351 0.036340 |
| Fe 1 0.005268 -0.019221 -0.040139 0.044814 |
| Co 2 0.006257 0.011963 -0.020289 0.024370 |
| Co 3 0.004242 0.021230 -0.003681 0.021960 |
| Ni 4 -0.024205 -0.006602 -0.017758 0.030738 |
| Fe 5 0.004386 -0.027670 -0.012627 0.030729 |
| Ni 6 0.051846 0.017261 0.031333 0.062990 |
| Cr 7 0.013449 -0.033264 -0.025880 0.044239 |
| Cr 8 -0.021375 0.025583 0.033007 0.046913 |
| Ni 9 -0.031229 -0.000230 -0.009834 0.032741 |
| Fe 10 0.008868 0.027387 -0.004556 0.029145 |
| Cr 11 -0.000780 -0.025290 -0.014238 0.029033 |
| Cr 12 -0.007151 -0.002459 0.011122 0.013449 |
| Fe 13 -0.022873 0.013217 -0.028192 0.038635 |
| Co 14 -0.040737 -0.009003 0.028023 0.050258 |
| Cr 15 -0.009825 -0.007748 -0.010747 0.016494 |
| Cr 16 0.030172 0.019461 0.007881 0.036758 |
| Co 17 -0.008852 0.008700 -0.006268 0.013904 |
| Cr 18 -0.024891 -0.000832 -0.015095 0.029122 |
| Co 19 -0.005782 0.004528 -0.000500 0.007361 |
| Ni 20 -0.043893 -0.017401 -0.015890 0.049818 |
| Fe 21 -0.020923 -0.006167 0.027739 0.035288 |
| Co 22 -0.011026 -0.002587 0.024276 0.026787 |
| Fe 23 -0.001022 -0.001110 -0.012945 0.013033 |
| Fe 24 -0.001064 -0.006753 0.011322 0.013226 |
| Cr 25 -0.000133 0.016834 0.031907 0.036076 |
| Fe 26 0.007568 -0.032805 0.000329 0.033669 |
| Cr 27 -0.000423 -0.000277 -0.002512 0.002562 |
| Co 28 0.012452 -0.023127 0.008232 0.027526 |
| Cr 29 -0.003335 -0.010607 -0.005650 0.012472 |
| Ni 30 0.013380 0.004745 0.002926 0.014495 |
| Co 31 0.024464 -0.013191 0.006575 0.028560 |
| Co 32 0.036080 -0.020192 0.006888 0.041916 |
| Ni 33 -0.002851 -0.020905 -0.020649 0.029521 |
| Co 34 0.004023 -0.003860 0.020135 0.020893 |
| Cr 35 0.012165 0.011805 0.004073 0.017434 |
| Cr 36 0.008497 -0.008907 0.023790 0.026787 |
| Ni 37 0.007699 -0.010545 -0.011475 0.017382 |
| Co 38 0.032080 -0.008193 -0.004906 0.033472 |
| Cr 39 0.031225 -0.017173 0.017742 0.039808 |
| Cr 40 0.005227 -0.012037 -0.004501 0.013873 |
| Co 41 0.020733 -0.016689 0.012888 0.029571 |
| Ni 42 0.009337 0.003584 0.005594 0.011459 |
| Fe 43 -0.000181 -0.001354 -0.020334 0.020380 |
| Co 44 -0.006526 -0.010345 0.004314 0.012970 |
| Ni 45 -0.024117 0.018354 -0.006593 0.031016 |
| Cr 46 0.007462 -0.006735 -0.002525 0.010365 |
| Ni 47 -0.017909 0.005266 -0.023529 0.030034 |
| Fe 48 -0.008689 -0.039557 -0.028392 0.049460 |
| Co 49 0.006284 -0.014277 -0.025840 0.030183 |
| Cr 50 0.010033 0.030829 0.016109 0.036202 |
| Co 51 -0.010863 -0.003015 0.005743 0.012652 |
| Co 52 -0.017884 -0.003833 0.003912 0.018704 |
| Cr 53 -0.022997 -0.002483 -0.001639 0.023189 |
| Cr 54 0.013744 0.008968 -0.003053 0.016693 |
| Cr 55 0.007558 0.008762 -0.034873 0.036743 |
| Co 56 0.014197 0.018561 0.008600 0.024900 |
| Ni 57 0.001178 0.013551 -0.005679 0.014740 |
| Ni 58 0.012709 0.014667 -0.006508 0.020469 |
| Co 59 -0.006352 -0.001476 0.008498 0.010712 |
| Fe 60 -0.004988 -0.002730 -0.010517 0.011956 |
| Ni 61 -0.006738 0.001749 -0.021333 0.022440 |
| Co 62 -0.009406 -0.006680 -0.009120 0.014707 |
| Ni 63 0.006848 0.003403 0.019119 0.020592 |
| Co 64 -0.003862 -0.020476 0.033692 0.039615 |
| Co 65 -0.009948 0.001492 0.013612 0.016926 |
| Fe 66 -0.016520 0.006868 0.008145 0.019657 |
| Fe 67 -0.012610 -0.018249 0.018232 0.028713 |
| Co 68 -0.011369 -0.013050 0.026948 0.032028 |
| Co 69 -0.010052 -0.004278 0.028957 0.030949 |
| Ni 70 0.008637 0.001433 0.004284 0.009747 |
| Ni 71 0.015659 -0.002319 -0.004230 0.016385 |
| Fe 72 -0.021160 -0.004956 0.011017 0.024366 |
| Co 73 -0.020720 -0.022170 0.003257 0.030520 |
| Co 74 -0.012912 -0.013033 0.004168 0.018813 |
| Co 75 0.001117 -0.004095 0.018235 0.018723 |
| Co 76 -0.022449 0.000415 0.037905 0.044056 |
| Co 77 0.024521 -0.005008 -0.020849 0.032574 |
| Ni 78 0.010255 -0.021976 -0.009860 0.026179 |
| Ni 79 -0.009666 -0.014177 -0.006183 0.018239 |
| Fe 80 -0.017991 -0.004976 -0.014139 0.023417 |
| Fe 81 -0.001572 0.004437 0.007698 0.009023 |
| Ni 82 -0.031656 0.007930 -0.002881 0.032761 |
| Fe 83 -0.025157 -0.000546 0.008831 0.026667 |
| Cr 84 0.019590 -0.000001 -0.013606 0.023852 |
| Ni 85 -0.008564 -0.026451 -0.021149 0.034933 |
| Ni 86 0.010506 0.000914 -0.007915 0.013186 |
| Cr 87 -0.024113 0.006889 -0.000857 0.025093 |
| Fe 88 -0.005998 0.022343 -0.004390 0.023547 |
| Ni 89 -0.004077 0.004659 -0.007350 0.009610 |
| Ni 90 -0.029739 -0.032435 -0.023791 0.050025 |
| Cr 91 -0.004857 0.011111 0.019197 0.022706 |
| Cr 92 -0.011217 0.005397 -0.014842 0.019371 |
| Cr 93 -0.005541 0.022697 -0.005098 0.023913 |
| Ni 94 0.008801 0.027128 0.006529 0.029257 |
| Co 95 -0.012607 0.005342 -0.009355 0.016583 |
| Co 96 -0.000181 -0.013848 -0.036155 0.038717 |
| Fe 97 -0.030824 -0.005818 -0.034005 0.046263 |
| Fe 98 0.005890 0.027143 0.020844 0.034726 |
| Ni 99 0.005398 -0.009830 0.025051 0.027446 |
| Cr 100 -0.004034 -0.029303 0.023265 0.037632 |
| Fe 101 -0.014665 0.010157 -0.002992 0.018088 |
| Ni 102 0.000538 -0.008031 -0.016618 0.018465 |
| Fe 103 -0.001509 -0.015861 0.022531 0.027595 |
| Co 104 0.006764 0.015341 0.003686 0.017166 |
| Ni 105 -0.002617 -0.001450 0.003012 0.004246 |
| Ni 106 -0.003282 0.019278 -0.013438 0.023728 |
| Cr 107 0.006357 -0.013998 0.009169 0.017901 |
| Fe 108 0.009047 -0.011613 0.011265 0.018537 |
| Cr 109 -0.002171 0.005374 0.025656 0.026302 |
| Fe 110 -0.001225 -0.035671 0.018204 0.040066 |
| Fe 111 -0.006728 0.018260 0.027025 0.033302 |
| Fe 112 0.012065 0.007881 0.013172 0.019524 |
| Cr 113 0.032901 -0.005675 0.032752 0.046769 |
| Cr 114 0.024332 -0.004028 0.032764 0.041009 |
| Cr 115 0.027431 0.003681 -0.007734 0.028737 |
| Cr 116 0.002318 -0.006336 -0.001103 0.006837 |
| Ni 117 0.015967 0.014768 0.025623 0.033609 |
| Fe 118 -0.015419 -0.003213 0.019923 0.025396 |
| Cr 119 -0.032222 0.007352 -0.003730 0.033259 |
| Fe 120 0.019288 -0.024704 -0.000407 0.031344 |
| Cr 121 0.015590 -0.001248 -0.007138 0.017192 |
| Cr 122 -0.006036 -0.003418 0.000591 0.006962 |
| Fe 123 -0.002445 0.016942 0.009742 0.019695 |
| Ni 124 -0.021164 -0.001177 0.003238 0.021442 |
| Fe 125 -0.002391 -0.012735 -0.006921 0.014690 |
| Fe 126 0.000160 -0.005792 -0.031807 0.032330 |
| Ni 127 0.031181 0.015313 0.002233 0.034810 |
| Fe 128 0.010554 0.011289 -0.006934 0.016938 |
| Cr 129 -0.010127 0.011106 0.024114 0.028414 |
| Co 130 -0.024361 -0.024817 0.005329 0.035182 |
| Co 131 -0.024060 0.004493 -0.017447 0.030058 |
| Ni 132 0.008942 0.011393 0.000063 0.014483 |
| Fe 133 0.006618 0.016937 -0.019614 0.026746 |
| Ni 134 0.039176 0.020068 0.027421 0.051859 |
| Co 135 -0.001318 -0.012422 -0.005843 0.013791 |
| Fe 136 -0.011710 0.003308 -0.030109 0.032475 |
| Ni 137 0.002527 -0.011969 -0.018428 0.022118 |
| Fe 138 0.018217 0.007005 -0.025246 0.031911 |
| Co 139 0.030694 0.011419 -0.006355 0.033360 |
| Co 140 -0.011507 0.003695 0.002609 0.012365 |
| Co 141 0.001782 -0.014263 0.002778 0.014640 |
| Ni 142 0.027518 0.013083 0.024895 0.039347 |
| Cr 143 0.007993 -0.019267 -0.001663 0.020925 |
| Co 144 0.027499 -0.014497 0.009274 0.032440 |
| Fe 145 0.034840 0.011204 0.010654 0.038117 |
| Cr 146 -0.000332 -0.009201 0.003147 0.009730 |
| Cr 147 -0.004675 -0.006398 -0.005080 0.009413 |
| Co 148 0.010186 0.001908 0.017339 0.020200 |
| Fe 149 0.018930 -0.007814 -0.002121 0.020589 |
| Ni 150 0.027937 -0.024402 -0.011014 0.038694 |
| Cr 151 0.021724 0.019461 -0.005481 0.029677 |
| Ni 152 0.024489 0.012276 0.024813 0.036961 |
| Ni 153 0.000065 0.029918 0.025073 0.039036 |
| Co 154 0.013884 0.009347 0.010924 0.019987 |
| Ni 155 -0.097399 -0.063685 -0.042913 0.124032 |
| Fe 156 0.033503 0.008122 0.001784 0.034520 |
| Fe 157 0.025950 0.020887 -0.007072 0.034054 |
| Cr 158 0.014877 -0.007579 0.004095 0.017191 |
| Cr 159 -0.010571 0.039842 0.002251 0.041282 |
| Co 160 -0.026941 0.022271 0.042253 0.054837 |
| Fe 161 0.004940 -0.009863 -0.009491 0.014552 |
| Co 162 0.012122 0.007589 -0.001128 0.014346 |
| Ni 163 0.006717 -0.000710 0.004675 0.008215 |
| Ni 164 0.002934 0.020004 -0.007390 0.021527 |
| Ni 165 -0.014989 0.012007 0.005505 0.019978 |
| Cr 166 -0.027355 -0.000382 0.002636 0.027484 |
| Fe 167 -0.000210 -0.004282 -0.015782 0.016354 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| OPT 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.192 dE = 3.442862e-01 dH = 1.101430e-01 |
| 1 E = -289.03 dE = 1.623313e-01 dH = 6.580049e-01 |
| 2 E = -289.012 dE = 1.725816e-02 dH = 1.718561e-01 |
| 3 E = -288.999 dE = 1.306463e-02 dH = 4.121944e-02 |
| 4 E = -288.988 dE = 1.139978e-02 dH = 1.429938e-02 |
| 5 E = -288.992 dE = 3.794041e-03 dH = 5.616894e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.141 dE = 1.249378e+00 dH = 3.763924e-01 |
| 1 E = -288.702 dE = 5.609309e-01 dH = 2.815775e+00 |
| 2 E = -289.199 dE = 4.975135e-01 dH = 5.545115e-01 |
| 3 E = -289.231 dE = 3.179439e-02 dH = 1.398320e-01 |
| 4 E = -289.231 dE = 1.125735e-04 dH = 5.571737e-02 |
| 5 E = -289.212 dE = 1.922894e-02 dH = 3.326270e-02 |
| 6 E = -289.187 dE = 2.514391e-02 dH = 2.289615e-02 |
| 7 E = -289.174 dE = 1.230246e-02 dH = 1.672901e-02 |
| 8 E = -289.163 dE = 1.140073e-02 dH = 1.210849e-02 |
| 9 E = -289.146 dE = 1.709840e-02 dH = 5.033558e-03 |
| 10 E = -289.133 dE = 1.277670e-02 dH = 2.466816e-03 |
| 11 E = -289.122 dE = 1.123658e-02 dH = 1.287932e-03 |
| 12 E = -289.116 dE = 6.223116e-03 dH = 1.268481e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.006173 -0.016670 -0.016450 0.024219 |
| Fe 1 0.003292 -0.013590 -0.027778 0.031099 |
| Co 2 0.005535 0.007073 -0.014832 0.017339 |
| Co 3 0.004011 0.012862 -0.000562 0.013485 |
| Ni 4 -0.016818 0.000416 -0.010052 0.019597 |
| Fe 5 -0.005687 -0.025555 -0.009207 0.027751 |
| Ni 6 0.029184 0.006007 0.021564 0.036780 |
| Cr 7 0.010427 -0.021151 -0.023485 0.033281 |
| Cr 8 -0.013770 0.016625 0.020424 0.029718 |
| Ni 9 -0.021341 0.002094 -0.003475 0.021723 |
| Fe 10 0.008718 0.017017 0.000195 0.019121 |
| Cr 11 -0.002649 -0.021341 -0.010954 0.024134 |
| Cr 12 -0.009969 -0.004155 0.008667 0.013848 |
| Fe 13 -0.023232 0.008822 -0.022302 0.033390 |
| Co 14 -0.023959 0.001679 0.025270 0.034863 |
| Cr 15 -0.001135 -0.003344 -0.000841 0.003630 |
| Cr 16 0.039516 0.013255 0.003066 0.041793 |
| Co 17 -0.006101 0.004020 0.000979 0.007371 |
| Cr 18 -0.026094 -0.005320 -0.010084 0.028476 |
| Co 19 -0.006768 -0.002650 -0.000077 0.007269 |
| Ni 20 -0.034688 -0.009966 -0.010827 0.037681 |
| Fe 21 -0.009683 -0.001171 0.023582 0.025519 |
| Co 22 0.002636 -0.001077 0.019415 0.019622 |
| Fe 23 0.012048 -0.003864 -0.009015 0.015535 |
| Fe 24 0.001526 -0.010307 0.006417 0.012237 |
| Cr 25 0.000298 0.009405 0.022473 0.024363 |
| Fe 26 0.013676 -0.027886 -0.001731 0.031107 |
| Cr 27 0.000637 -0.001017 0.001190 0.001690 |
| Co 28 0.015293 -0.017829 0.003733 0.023784 |
| Cr 29 0.000951 -0.007528 -0.005023 0.009100 |
| Ni 30 0.012296 -0.001149 -0.004628 0.013188 |
| Co 31 0.017416 -0.012654 0.001067 0.021554 |
| Co 32 0.026816 -0.019046 0.004999 0.033269 |
| Ni 33 -0.003135 -0.016291 -0.016245 0.023219 |
| Co 34 0.006291 0.000298 0.014798 0.016083 |
| Cr 35 0.011732 0.007037 -0.000897 0.013710 |
| Cr 36 0.007996 -0.008432 0.013315 0.017673 |
| Ni 37 0.002805 -0.011991 -0.008639 0.015043 |
| Co 38 0.023647 -0.011655 -0.003236 0.026561 |
| Cr 39 0.026092 -0.015531 0.012031 0.032661 |
| Cr 40 0.001812 -0.010629 -0.005476 0.012093 |
| Co 41 0.006169 -0.010970 0.011080 0.016767 |
| Ni 42 0.001745 0.002526 0.001883 0.003601 |
| Fe 43 -0.003421 0.001819 -0.016280 0.016734 |
| Co 44 -0.000389 -0.004084 0.006649 0.007812 |
| Ni 45 -0.013198 0.008650 -0.006223 0.016963 |
| Cr 46 0.003386 -0.008062 -0.003352 0.009365 |
| Ni 47 -0.014257 -0.003264 -0.016267 0.021875 |
| Fe 48 -0.011216 -0.028359 -0.018628 0.035735 |
| Co 49 -0.001922 -0.008726 -0.010891 0.014087 |
| Cr 50 0.004740 0.020911 0.010605 0.023920 |
| Co 51 -0.007707 0.000416 -0.000233 0.007721 |
| Co 52 -0.010768 -0.006250 0.005714 0.013699 |
| Cr 53 -0.020777 -0.004380 -0.002098 0.021337 |
| Cr 54 0.004985 0.005303 -0.000997 0.007346 |
| Cr 55 -0.004516 0.004690 -0.023959 0.024828 |
| Co 56 0.003800 0.010044 0.012367 0.016379 |
| Ni 57 -0.006492 0.014241 0.004246 0.016217 |
| Ni 58 0.008912 0.007595 0.001503 0.011805 |
| Co 59 -0.004929 -0.006791 0.011263 0.014046 |
| Fe 60 -0.002314 -0.002660 -0.000303 0.003539 |
| Ni 61 -0.000048 -0.000523 -0.005802 0.005826 |
| Co 62 -0.005511 -0.004577 0.003039 0.007781 |
| Ni 63 -0.000115 0.003335 0.014877 0.015247 |
| Co 64 -0.008231 -0.010971 0.020095 0.024329 |
| Co 65 -0.012801 -0.000815 0.004585 0.013622 |
| Fe 66 -0.007793 0.006556 0.004526 0.011145 |
| Fe 67 0.001030 -0.013524 0.011103 0.017528 |
| Co 68 -0.000574 -0.012014 0.019762 0.023134 |
| Co 69 -0.005301 -0.003314 0.020214 0.021158 |
| Ni 70 0.005256 0.004742 -0.001459 0.007228 |
| Ni 71 0.012345 0.001777 -0.009818 0.015872 |
| Fe 72 -0.009625 -0.002371 0.007631 0.012510 |
| Co 73 0.001347 -0.020907 0.001130 0.020981 |
| Co 74 0.004223 -0.009809 0.004628 0.011640 |
| Co 75 0.006434 -0.005569 0.011139 0.014018 |
| Co 76 -0.017877 0.001383 0.023184 0.029308 |
| Co 77 0.013865 -0.000588 -0.023046 0.026902 |
| Ni 78 0.006862 -0.012518 -0.008808 0.016774 |
| Ni 79 -0.000865 -0.012574 -0.004724 0.013460 |
| Fe 80 -0.001065 -0.004997 -0.009420 0.010717 |
| Fe 81 0.006002 0.001062 0.003489 0.007023 |
| Ni 82 -0.024619 -0.000086 -0.004621 0.025050 |
| Fe 83 -0.019394 -0.000986 0.000228 0.019421 |
| Cr 84 0.014317 -0.000170 -0.008419 0.016610 |
| Ni 85 -0.005505 -0.012344 -0.016003 0.020947 |
| Ni 86 0.003820 0.000648 -0.008667 0.009493 |
| Cr 87 -0.018828 0.003980 -0.002828 0.019451 |
| Fe 88 -0.007685 0.009338 -0.002242 0.012299 |
| Ni 89 -0.004931 -0.010496 -0.011838 0.016572 |
| Ni 90 -0.026923 -0.013216 -0.015908 0.033949 |
| Cr 91 -0.001223 0.008597 0.015831 0.018056 |
| Cr 92 -0.005645 0.010631 -0.012284 0.017199 |
| Cr 93 -0.003757 0.015029 -0.004133 0.016034 |
| Ni 94 0.001783 0.016743 0.004621 0.017460 |
| Co 95 -0.013101 -0.000694 -0.001282 0.013182 |
| Co 96 0.000404 -0.014067 -0.012532 0.018844 |
| Fe 97 -0.020411 -0.006748 -0.015226 0.026343 |
| Fe 98 -0.000754 0.020488 0.013767 0.024695 |
| Ni 99 -0.003049 -0.004312 0.019837 0.020528 |
| Cr 100 -0.003669 -0.018185 0.016768 0.025006 |
| Fe 101 -0.013085 0.007564 0.005342 0.016030 |
| Ni 102 0.000288 -0.005559 -0.003617 0.006638 |
| Fe 103 0.003094 -0.013268 0.022058 0.025926 |
| Co 104 0.002082 0.003802 0.006475 0.007792 |
| Ni 105 -0.006603 0.005095 0.003624 0.009093 |
| Ni 106 -0.009242 0.016182 -0.014023 0.023322 |
| Cr 107 0.004223 -0.006378 0.011698 0.013977 |
| Fe 108 0.005176 -0.008203 0.008735 0.013053 |
| Cr 109 -0.002319 0.000371 0.015383 0.015561 |
| Fe 110 -0.004772 -0.028454 0.007771 0.029880 |
| Fe 111 -0.013394 0.010989 0.017624 0.024714 |
| Fe 112 0.006760 0.009719 0.000700 0.011860 |
| Cr 113 0.017821 -0.005048 0.019172 0.026658 |
| Cr 114 0.017247 0.003370 0.026555 0.031843 |
| Cr 115 0.023569 0.001018 -0.006162 0.024382 |
| Cr 116 0.000899 -0.007644 0.002985 0.008256 |
| Ni 117 0.007361 0.003319 0.014753 0.016818 |
| Fe 118 -0.018309 0.000250 0.015498 0.023989 |
| Cr 119 -0.024576 0.002269 0.001182 0.024709 |
| Fe 120 0.015750 -0.010918 0.005897 0.020051 |
| Cr 121 0.013714 -0.001506 -0.003890 0.014334 |
| Cr 122 -0.004479 -0.003442 0.000876 0.005716 |
| Fe 123 -0.002389 0.001928 0.004090 0.005113 |
| Ni 124 -0.017909 -0.004096 0.003633 0.018727 |
| Fe 125 -0.006600 -0.012693 -0.009116 0.016964 |
| Fe 126 0.000621 -0.000308 -0.025639 0.025648 |
| Ni 127 0.020260 0.015859 -0.000421 0.025733 |
| Fe 128 0.003116 0.012939 -0.007812 0.015433 |
| Cr 129 -0.012514 0.005397 0.014735 0.020071 |
| Co 130 -0.017190 -0.022498 0.003644 0.028547 |
| Co 131 -0.008615 0.001136 -0.011201 0.014177 |
| Ni 132 0.011816 0.008570 0.003330 0.014972 |
| Fe 133 0.005180 0.013525 -0.020574 0.025160 |
| Ni 134 0.029748 0.020082 0.014713 0.038790 |
| Co 135 -0.003624 -0.007366 -0.003736 0.009020 |
| Fe 136 -0.011607 -0.000896 -0.016919 0.020537 |
| Ni 137 0.003174 -0.009377 -0.005599 0.011373 |
| Fe 138 0.009811 0.002353 -0.010217 0.014359 |
| Co 139 0.020631 0.005039 -0.005606 0.021965 |
| Co 140 -0.007007 0.005177 -0.000841 0.008752 |
| Co 141 0.001886 -0.006673 0.001961 0.007207 |
| Ni 142 0.016337 0.012049 0.018618 0.027545 |
| Cr 143 0.002506 -0.015455 -0.004548 0.016304 |
| Co 144 0.011734 -0.008474 0.005068 0.015335 |
| Fe 145 0.021008 0.002796 0.001035 0.021218 |
| Cr 146 0.002291 -0.005645 0.000109 0.006093 |
| Cr 147 0.000431 -0.000682 -0.003239 0.003338 |
| Co 148 0.014417 0.010335 0.012333 0.021605 |
| Fe 149 0.011015 -0.004711 0.002012 0.012148 |
| Ni 150 0.019687 -0.016198 -0.007189 0.026488 |
| Cr 151 0.013771 0.014381 -0.006441 0.020927 |
| Ni 152 0.019364 0.000450 0.015585 0.024861 |
| Ni 153 0.004253 0.023050 0.018119 0.029626 |
| Co 154 0.026266 0.014230 0.007621 0.030830 |
| Ni 155 -0.071355 -0.033375 -0.027053 0.083291 |
| Fe 156 0.020709 0.007793 0.003321 0.022375 |
| Fe 157 0.014901 0.012587 -0.005135 0.020170 |
| Cr 158 0.012021 -0.005623 0.005519 0.014373 |
| Cr 159 -0.002207 0.030194 0.004392 0.030591 |
| Co 160 -0.014385 0.015960 0.036227 0.042119 |
| Fe 161 0.009537 -0.003680 -0.004993 0.011376 |
| Co 162 0.008011 0.013425 -0.008954 0.018016 |
| Ni 163 0.001902 0.004375 -0.003390 0.005852 |
| Ni 164 -0.004184 0.012766 -0.007879 0.015574 |
| Ni 165 -0.008811 0.005274 0.003449 0.010833 |
| Cr 166 -0.018082 -0.004873 0.003432 0.019039 |
| Fe 167 0.011542 0.000459 -0.008938 0.014605 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| OPT 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.159 dE = 4.008741e-01 dH = 6.672161e-02 |
| 1 E = -289.032 dE = 1.268343e-01 dH = 4.278079e-01 |
| 2 E = -288.952 dE = 8.047953e-02 dH = 1.086486e-01 |
| 3 E = -288.936 dE = 1.646601e-02 dH = 3.563675e-02 |
| 4 E = -288.95 dE = 1.490220e-02 dH = 1.245052e-02 |
| 5 E = -288.966 dE = 1.534991e-02 dH = 3.988147e-03 |
| 6 E = -288.981 dE = 1.492146e-02 dH = 3.393333e-03 |
| 7 E = -288.999 dE = 1.805954e-02 dH = 2.477199e-03 |
| 8 E = -289.013 dE = 1.441757e-02 dH = 1.466027e-03 |
| 9 E = -289.023 dE = 9.852743e-03 dH = 1.111223e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.008667 0.007388 -0.007940 0.013883 |
| Fe 1 0.010599 -0.002917 0.008757 0.014055 |
| Co 2 -0.001207 -0.007831 -0.006003 0.009940 |
| Co 3 0.003114 -0.000818 0.006252 0.007032 |
| Ni 4 0.026873 0.022975 0.017930 0.039642 |
| Fe 5 -0.005854 -0.020404 0.003386 0.021496 |
| Ni 6 0.027715 0.003953 0.016412 0.032451 |
| Cr 7 0.002068 0.016421 -0.008378 0.018551 |
| Cr 8 0.001182 -0.016128 -0.032723 0.036501 |
| Ni 9 -0.021350 0.009311 -0.009383 0.025111 |
| Fe 10 -0.000503 0.005137 -0.012291 0.013331 |
| Cr 11 0.004892 -0.004874 -0.008446 0.010910 |
| Cr 12 -0.008461 -0.003432 -0.004442 0.010154 |
| Fe 13 -0.006923 -0.015727 -0.010880 0.020338 |
| Co 14 -0.008318 -0.006087 -0.003398 0.010853 |
| Cr 15 -0.004960 0.011062 0.023239 0.026212 |
| Cr 16 0.043077 -0.008371 -0.026090 0.051053 |
| Co 17 -0.014530 0.014154 0.001972 0.020380 |
| Cr 18 -0.048440 -0.018818 0.002185 0.052013 |
| Co 19 -0.008208 -0.010203 0.001375 0.013167 |
| Ni 20 -0.001737 0.001504 -0.002700 0.003545 |
| Fe 21 -0.013752 0.000013 0.000097 0.013752 |
| Co 22 -0.003341 -0.006743 -0.000621 0.007551 |
| Fe 23 0.000734 -0.010796 0.007802 0.013341 |
| Fe 24 -0.010178 0.004340 0.004863 0.012087 |
| Cr 25 -0.005186 -0.016052 -0.009661 0.019440 |
| Fe 26 0.012230 0.001237 0.001721 0.012412 |
| Cr 27 0.003612 -0.019857 0.002207 0.020303 |
| Co 28 0.000451 -0.004414 0.019131 0.019639 |
| Cr 29 -0.004498 0.006176 0.012141 0.014345 |
| Ni 30 0.004310 -0.007916 0.010559 0.013882 |
| Co 31 0.009726 -0.008937 -0.000860 0.013236 |
| Co 32 0.018145 -0.010494 0.011728 0.024020 |
| Ni 33 0.008275 -0.016624 -0.008624 0.020475 |
| Co 34 -0.012640 -0.007040 0.004036 0.015021 |
| Cr 35 0.010142 -0.010742 0.000071 0.014773 |
| Cr 36 0.010843 -0.003395 -0.018423 0.021645 |
| Ni 37 0.004464 -0.009599 -0.008570 0.013620 |
| Co 38 0.009193 -0.011094 -0.012006 0.018754 |
| Cr 39 0.023150 -0.005129 -0.015199 0.028164 |
| Cr 40 -0.004821 -0.010427 -0.018276 0.021587 |
| Co 41 -0.018667 -0.003380 0.022264 0.029250 |
| Ni 42 -0.016434 -0.011936 -0.025675 0.032738 |
| Fe 43 -0.006098 -0.007858 -0.009369 0.013664 |
| Co 44 0.002897 0.003224 -0.005989 0.007393 |
| Ni 45 -0.012770 0.005249 -0.007980 0.015947 |
| Cr 46 -0.025360 -0.001605 -0.016532 0.030315 |
| Ni 47 -0.003053 -0.014496 -0.010610 0.018222 |
| Fe 48 0.015563 0.006352 -0.008077 0.018650 |
| Co 49 -0.004103 0.011852 0.010030 0.016059 |
| Cr 50 -0.003843 -0.030488 -0.011308 0.032743 |
| Co 51 0.010961 0.015015 -0.006504 0.019695 |
| Co 52 -0.003317 0.006787 0.000533 0.007573 |
| Cr 53 -0.012600 -0.007067 -0.003024 0.014759 |
| Cr 54 -0.012812 -0.003348 -0.006929 0.014946 |
| Cr 55 -0.042811 -0.014288 0.009306 0.046081 |
| Co 56 -0.002095 0.000635 0.003283 0.003945 |
| Ni 57 0.004586 0.006726 0.012538 0.014949 |
| Ni 58 0.014762 -0.007640 0.013986 0.021723 |
| Co 59 0.001555 -0.003941 0.004532 0.006203 |
| Fe 60 -0.012001 0.000803 0.002371 0.012259 |
| Ni 61 -0.008482 0.008837 0.000445 0.012257 |
| Co 62 -0.006457 -0.003105 -0.001240 0.007271 |
| Ni 63 0.011805 0.005649 0.011914 0.017697 |
| Co 64 -0.001971 0.001640 0.007914 0.008319 |
| Co 65 -0.001453 0.000023 0.004727 0.004945 |
| Fe 66 -0.005200 -0.001341 0.004664 0.007113 |
| Fe 67 0.001834 -0.010157 0.006378 0.012133 |
| Co 68 -0.016509 -0.014368 0.010057 0.024086 |
| Co 69 0.008756 -0.003187 0.004992 0.010571 |
| Ni 70 0.006831 0.001648 0.008450 0.010990 |
| Ni 71 0.035369 0.010624 0.014948 0.039840 |
| Fe 72 0.000751 -0.006153 0.008903 0.010848 |
| Co 73 0.020349 -0.019136 0.004838 0.028349 |
| Co 74 -0.000291 -0.003646 0.010518 0.011136 |
| Co 75 0.002944 -0.013283 0.006796 0.015208 |
| Co 76 0.008463 0.006659 0.014004 0.017666 |
| Co 77 0.005457 -0.005401 -0.011978 0.014228 |
| Ni 78 -0.008953 -0.001720 -0.010959 0.014256 |
| Ni 79 0.010969 -0.012868 0.000502 0.016916 |
| Fe 80 0.016213 -0.005999 -0.006083 0.018326 |
| Fe 81 0.001616 0.003437 0.009387 0.010126 |
| Ni 82 0.002124 -0.002547 0.010185 0.010712 |
| Fe 83 0.008457 0.007187 -0.007495 0.013392 |
| Cr 84 -0.003163 0.004279 0.026903 0.027425 |
| Ni 85 0.007224 0.004047 0.001028 0.008344 |
| Ni 86 0.009528 -0.003996 -0.014172 0.017538 |
| Cr 87 0.003678 0.002286 -0.007997 0.009094 |
| Fe 88 -0.008733 0.000200 -0.007964 0.011821 |
| Ni 89 -0.011206 -0.004204 -0.002443 0.012215 |
| Ni 90 -0.001791 -0.010673 -0.022279 0.024769 |
| Cr 91 0.011245 -0.001587 -0.009409 0.014748 |
| Cr 92 0.021602 0.029912 0.010391 0.038332 |
| Cr 93 0.006022 -0.013438 0.008113 0.016812 |
| Ni 94 -0.010433 0.000035 0.000978 0.010479 |
| Co 95 -0.021211 -0.001050 -0.011041 0.023935 |
| Co 96 -0.008595 0.000251 -0.010617 0.013662 |
| Fe 97 -0.002813 0.000118 0.003946 0.004848 |
| Fe 98 0.005900 0.012147 0.008581 0.015999 |
| Ni 99 0.000623 0.000953 -0.014876 0.014920 |
| Cr 100 0.012846 0.020334 -0.003881 0.024363 |
| Fe 101 -0.008713 -0.008616 0.005243 0.013328 |
| Ni 102 -0.006312 0.000922 0.015543 0.016801 |
| Fe 103 0.001609 0.007726 0.000961 0.007950 |
| Co 104 0.002199 -0.005356 0.018230 0.019127 |
| Ni 105 0.003689 0.003570 0.012637 0.013640 |
| Ni 106 -0.006563 0.005762 0.007433 0.011469 |
| Cr 107 -0.004860 0.006799 0.026172 0.027474 |
| Fe 108 0.004354 -0.008960 0.011939 0.015549 |
| Cr 109 0.012996 -0.016924 -0.012263 0.024611 |
| Fe 110 0.022274 0.016650 0.015274 0.031727 |
| Fe 111 0.011285 -0.002228 0.018688 0.021945 |
| Fe 112 0.006455 0.009382 -0.006220 0.012976 |
| Cr 113 -0.026156 -0.012454 -0.028698 0.040778 |
| Cr 114 -0.011548 0.010420 0.002876 0.015818 |
| Cr 115 0.012181 -0.008634 0.002224 0.015095 |
| Cr 116 0.002953 0.004640 0.024765 0.025369 |
| Ni 117 0.000226 -0.001116 0.000526 0.001254 |
| Fe 118 -0.011480 0.010278 0.010099 0.018424 |
| Cr 119 -0.004934 -0.033673 -0.000553 0.034038 |
| Fe 120 0.012730 0.001026 0.010628 0.016615 |
| Cr 121 -0.000382 -0.004421 0.009889 0.010839 |
| Cr 122 0.002303 -0.003309 0.001310 0.004239 |
| Fe 123 0.002168 0.004063 -0.001087 0.004732 |
| Ni 124 -0.021550 -0.020317 -0.015873 0.033603 |
| Fe 125 -0.020844 0.008075 0.000559 0.022361 |
| Fe 126 -0.000816 0.017433 -0.015985 0.023667 |
| Ni 127 -0.007438 0.011731 -0.004709 0.014667 |
| Fe 128 -0.002758 0.010931 -0.008207 0.013944 |
| Cr 129 -0.003901 -0.009182 -0.015748 0.018642 |
| Co 130 -0.002907 -0.009758 -0.013075 0.016571 |
| Co 131 -0.010264 0.006875 -0.013065 0.017981 |
| Ni 132 0.013625 -0.003973 -0.002589 0.014426 |
| Fe 133 0.008917 0.009631 -0.007201 0.014971 |
| Ni 134 -0.003454 0.007021 -0.000580 0.007846 |
| Co 135 -0.002384 -0.002817 0.004045 0.005476 |
| Fe 136 0.002445 -0.002604 0.006824 0.007702 |
| Ni 137 0.019994 -0.002543 0.003878 0.020525 |
| Fe 138 0.009111 0.002991 -0.007673 0.012282 |
| Co 139 0.002271 0.003448 -0.003827 0.005630 |
| Co 140 -0.002143 -0.001041 -0.002396 0.003379 |
| Co 141 0.003703 -0.005127 0.005232 0.008208 |
| Ni 142 -0.003222 -0.010567 -0.005595 0.012383 |
| Cr 143 0.013253 -0.005778 -0.008251 0.016646 |
| Co 144 0.015827 -0.005224 0.011264 0.020117 |
| Fe 145 0.013769 0.005989 0.005076 0.015850 |
| Cr 146 -0.003079 -0.002551 0.016584 0.017059 |
| Cr 147 -0.005819 0.010407 0.009508 0.015250 |
| Co 148 0.018407 -0.003732 0.002097 0.018899 |
| Fe 149 0.010678 -0.004214 0.009234 0.014733 |
| Ni 150 0.017501 0.002686 0.004044 0.018162 |
| Cr 151 0.011884 0.010036 0.002985 0.015838 |
| Ni 152 -0.024216 0.001626 0.002881 0.024441 |
| Ni 153 -0.024107 -0.013983 -0.009305 0.029381 |
| Co 154 0.011175 -0.011021 -0.006116 0.016845 |
| Ni 155 -0.019263 -0.008687 0.000589 0.021139 |
| Fe 156 0.015167 0.003667 0.007845 0.017465 |
| Fe 157 0.007160 -0.000775 0.003566 0.008037 |
| Cr 158 0.001981 0.019459 0.010875 0.022380 |
| Cr 159 -0.002583 0.009520 -0.000767 0.009894 |
| Co 160 -0.012502 0.024968 0.015706 0.032037 |
| Fe 161 0.008002 -0.002321 -0.006096 0.010324 |
| Co 162 0.001432 0.007215 -0.009012 0.011633 |
| Ni 163 0.000472 0.005265 -0.002913 0.006036 |
| Ni 164 -0.011221 0.003767 0.002730 0.012147 |
| Ni 165 -0.011247 0.001062 -0.005547 0.012585 |
| Cr 166 -0.015758 -0.014415 0.012375 0.024683 |
| Fe 167 -0.007555 0.009548 -0.002339 0.012398 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| OPT 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.025 dE = 1.665907e-01 dH = 5.231551e-02 |
| 1 E = -288.974 dE = 5.130972e-02 dH = 2.546675e-01 |
| 2 E = -288.967 dE = 6.964118e-03 dH = 6.299034e-02 |
| 3 E = -288.965 dE = 1.463139e-03 dH = 2.678235e-02 |
| 4 E = -288.965 dE = 1.175388e-04 dH = 7.064668e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.569 dE = 4.451294e-01 dH = 5.004164e-01 |
| 1 E = -288.037 dE = 1.531144e+00 dH = 4.354788e+00 |
| 2 E = -289.085 dE = 1.047733e+00 dH = 8.696152e-01 |
| 3 E = -289.215 dE = 1.297363e-01 dH = 2.297348e-01 |
| 4 E = -289.218 dE = 3.566500e-03 dH = 7.374498e-02 |
| 5 E = -289.204 dE = 1.440790e-02 dH = 4.920682e-02 |
| 6 E = -289.184 dE = 2.043028e-02 dH = 4.224447e-02 |
| 7 E = -289.188 dE = 4.253896e-03 dH = 2.089459e-02 |
| 8 E = -289.184 dE = 3.879963e-03 dH = 1.211135e-02 |
| 9 E = -289.165 dE = 1.856117e-02 dH = 5.559040e-03 |
| 10 E = -289.15 dE = 1.500805e-02 dH = 5.315282e-03 |
| 11 E = -289.134 dE = 1.666264e-02 dH = 2.428345e-03 |
| 12 E = -289.122 dE = 1.219335e-02 dH = 1.443158e-03 |
| 13 E = -289.105 dE = 1.706194e-02 dH = 1.635725e-03 |
| 14 E = -289.086 dE = 1.806765e-02 dH = 7.028600e-04 |
| 15 E = -289.082 dE = 4.214398e-03 dH = 7.301592e-04 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.002575 0.014160 -0.003015 0.014705 |
| Fe 1 0.006022 -0.004567 0.008156 0.011119 |
| Co 2 -0.001358 -0.002409 -0.006145 0.006739 |
| Co 3 0.010369 0.000236 0.002078 0.010577 |
| Ni 4 0.031190 0.016125 0.011103 0.036825 |
| Fe 5 -0.009242 -0.021371 0.009230 0.025047 |
| Ni 6 0.021069 -0.001799 0.012271 0.024449 |
| Cr 7 0.000476 0.016169 -0.004104 0.016689 |
| Cr 8 0.003113 -0.016752 -0.028751 0.033421 |
| Ni 9 -0.017873 0.012899 -0.013404 0.025797 |
| Fe 10 0.001342 0.003045 -0.018163 0.018466 |
| Cr 11 0.010164 -0.002731 -0.004957 0.011633 |
| Cr 12 -0.008447 -0.006689 -0.004925 0.011847 |
| Fe 13 -0.008079 -0.016867 -0.002567 0.018877 |
| Co 14 0.007436 -0.008406 -0.007153 0.013308 |
| Cr 15 -0.005663 0.007440 0.016845 0.019266 |
| Cr 16 0.041863 -0.009001 -0.032435 0.053717 |
| Co 17 -0.013115 0.011131 0.002281 0.017352 |
| Cr 18 -0.062402 -0.024297 -0.002579 0.067015 |
| Co 19 -0.009293 -0.014506 0.002061 0.017350 |
| Ni 20 0.009421 0.006365 0.007054 0.013380 |
| Fe 21 -0.008053 -0.004528 -0.007236 0.011735 |
| Co 22 -0.004644 -0.004085 -0.003459 0.007087 |
| Fe 23 0.001595 -0.005254 0.004957 0.007397 |
| Fe 24 -0.007410 0.003565 0.005560 0.009927 |
| Cr 25 -0.000051 -0.017809 -0.012519 0.021769 |
| Fe 26 0.017142 0.002215 0.004163 0.017778 |
| Cr 27 0.008742 -0.018844 -0.000577 0.020781 |
| Co 28 -0.001771 -0.003992 0.019208 0.019699 |
| Cr 29 -0.004258 0.007231 0.012348 0.014929 |
| Ni 30 0.006530 -0.001350 0.007074 0.009722 |
| Co 31 0.012681 -0.008092 -0.004465 0.015692 |
| Co 32 0.023438 -0.010493 0.008871 0.027169 |
| Ni 33 0.017768 -0.013942 -0.003821 0.022906 |
| Co 34 -0.005451 -0.014268 -0.001187 0.015320 |
| Cr 35 0.002254 -0.013009 0.001055 0.013245 |
| Cr 36 0.011244 -0.000535 -0.018601 0.021742 |
| Ni 37 0.003053 -0.005539 -0.008305 0.010439 |
| Co 38 0.012531 -0.006898 -0.009788 0.017333 |
| Cr 39 0.036325 -0.004752 -0.018629 0.041100 |
| Cr 40 -0.002842 -0.009578 -0.020944 0.023205 |
| Co 41 -0.018026 -0.006496 0.017842 0.026181 |
| Ni 42 -0.016200 -0.015708 -0.025715 0.034212 |
| Fe 43 -0.006071 -0.008121 -0.004701 0.011176 |
| Co 44 -0.009065 0.008316 -0.013281 0.018103 |
| Ni 45 -0.018451 0.003369 -0.010160 0.021331 |
| Cr 46 -0.023129 -0.004107 -0.013183 0.026937 |
| Ni 47 -0.000452 -0.021178 -0.005851 0.021976 |
| Fe 48 0.020388 0.015312 0.004488 0.025890 |
| Co 49 -0.005607 0.011738 0.023748 0.027077 |
| Cr 50 -0.008129 -0.035174 -0.010902 0.037711 |
| Co 51 0.013373 0.021391 -0.008803 0.026719 |
| Co 52 -0.005498 0.006953 -0.000684 0.008890 |
| Cr 53 -0.013453 -0.007293 -0.000204 0.015304 |
| Cr 54 -0.015728 -0.005894 -0.006676 0.018075 |
| Cr 55 -0.037435 -0.016793 0.013648 0.043239 |
| Co 56 -0.005497 -0.011861 -0.000832 0.013099 |
| Ni 57 0.008363 0.001364 0.015508 0.017672 |
| Ni 58 0.011213 -0.007142 0.015843 0.020682 |
| Co 59 -0.004438 -0.000319 0.009419 0.010417 |
| Fe 60 -0.013510 -0.001123 0.007251 0.015374 |
| Ni 61 0.002737 0.012728 0.013999 0.019118 |
| Co 62 -0.002044 -0.009506 0.006246 0.011556 |
| Ni 63 0.010417 -0.000563 0.008063 0.013185 |
| Co 64 -0.003966 0.004302 0.000295 0.005859 |
| Co 65 -0.005406 0.008568 0.006998 0.012313 |
| Fe 66 -0.005276 -0.001582 0.002887 0.006219 |
| Fe 67 0.005015 -0.002484 0.004021 0.006891 |
| Co 68 -0.005701 -0.008109 0.003839 0.010630 |
| Co 69 0.015817 -0.010096 0.004462 0.019288 |
| Ni 70 0.005030 -0.001119 0.003019 0.005972 |
| Ni 71 0.027822 0.013752 0.010219 0.032675 |
| Fe 72 -0.005033 -0.002113 0.002903 0.006183 |
| Co 73 0.023491 -0.009169 0.001135 0.025242 |
| Co 74 0.000178 -0.002396 0.007384 0.007765 |
| Co 75 0.000591 -0.009032 -0.004451 0.010087 |
| Co 76 0.011196 -0.000721 0.005402 0.012452 |
| Co 77 0.000976 -0.006773 -0.004512 0.008197 |
| Ni 78 -0.011132 0.003396 -0.008724 0.014545 |
| Ni 79 0.008122 -0.009284 0.002964 0.012686 |
| Fe 80 0.010319 -0.004974 -0.006262 0.013055 |
| Fe 81 -0.003318 0.002465 0.003103 0.005168 |
| Ni 82 0.005652 -0.005141 0.003231 0.008295 |
| Fe 83 0.010100 0.003561 -0.014301 0.017867 |
| Cr 84 -0.005208 0.001153 0.026281 0.026817 |
| Ni 85 0.006762 -0.001456 0.007118 0.009925 |
| Ni 86 0.007961 0.008122 -0.007871 0.013831 |
| Cr 87 0.005432 0.000835 -0.006406 0.008441 |
| Fe 88 -0.010794 -0.008965 -0.007347 0.015839 |
| Ni 89 -0.010642 0.000773 0.006340 0.012412 |
| Ni 90 0.005658 -0.011139 -0.016656 0.020821 |
| Cr 91 0.015737 -0.002298 -0.005139 0.016714 |
| Cr 92 0.023109 0.023540 0.013989 0.035831 |
| Cr 93 0.005784 -0.011833 0.006815 0.014830 |
| Ni 94 -0.012254 -0.001293 0.005626 0.013546 |
| Co 95 -0.014111 -0.001672 -0.002394 0.014410 |
| Co 96 -0.010071 0.003167 0.000875 0.010593 |
| Fe 97 0.000597 -0.002476 0.019660 0.019825 |
| Fe 98 0.010932 -0.001281 0.006445 0.012754 |
| Ni 99 -0.000297 0.003357 -0.018129 0.018439 |
| Cr 100 0.018707 0.024131 -0.005586 0.031040 |
| Fe 101 -0.005689 -0.008172 0.006698 0.012001 |
| Ni 102 -0.005382 0.007813 0.022590 0.024502 |
| Fe 103 -0.001861 0.007569 0.004789 0.009148 |
| Co 104 0.002668 -0.014900 0.021603 0.026378 |
| Ni 105 0.007308 -0.002259 0.013063 0.015138 |
| Ni 106 0.002487 0.009654 0.011574 0.015275 |
| Cr 107 -0.001018 0.008243 0.017773 0.019618 |
| Fe 108 0.002159 0.001442 0.007952 0.008365 |
| Cr 109 0.012153 -0.011146 -0.018604 0.024861 |
| Fe 110 0.019089 0.021665 0.006017 0.029495 |
| Fe 111 0.012116 -0.007620 0.011151 0.018144 |
| Fe 112 0.012972 0.009948 -0.007382 0.017937 |
| Cr 113 -0.019695 -0.012652 -0.026367 0.035259 |
| Cr 114 -0.007724 0.006785 0.002189 0.010511 |
| Cr 115 0.008211 -0.004099 0.002912 0.009628 |
| Cr 116 0.003888 0.003917 0.017187 0.018052 |
| Ni 117 -0.002928 -0.001201 -0.006486 0.007216 |
| Fe 118 -0.006198 0.009268 -0.003733 0.011758 |
| Cr 119 -0.003238 -0.027773 -0.001058 0.027981 |
| Fe 120 0.006303 0.001162 0.006074 0.008830 |
| Cr 121 -0.004305 -0.003393 0.002310 0.005948 |
| Cr 122 0.002974 -0.001111 -0.000708 0.003252 |
| Fe 123 0.000102 0.002538 -0.007747 0.008153 |
| Ni 124 -0.016787 -0.021588 -0.020616 0.034247 |
| Fe 125 -0.016085 0.011953 0.002898 0.020248 |
| Fe 126 0.001944 0.012057 -0.008463 0.014858 |
| Ni 127 -0.001854 0.008430 -0.002696 0.009043 |
| Fe 128 -0.000511 0.012053 -0.006996 0.013945 |
| Cr 129 0.001113 -0.011398 -0.017500 0.020914 |
| Co 130 0.001545 -0.007120 -0.008861 0.011471 |
| Co 131 -0.010634 0.005566 -0.007312 0.014055 |
| Ni 132 0.010416 -0.009037 -0.000246 0.013792 |
| Fe 133 0.009855 -0.001349 0.003292 0.010477 |
| Ni 134 -0.001488 0.004491 0.001675 0.005019 |
| Co 135 0.000360 0.002594 0.011776 0.012064 |
| Fe 136 -0.000297 -0.008310 0.014191 0.016448 |
| Ni 137 0.009786 0.001726 0.006783 0.012032 |
| Fe 138 -0.000277 0.000115 0.006172 0.006179 |
| Co 139 -0.009561 -0.003578 0.000597 0.010226 |
| Co 140 0.000774 -0.006709 -0.001956 0.007032 |
| Co 141 0.004927 0.000205 0.009690 0.010872 |
| Ni 142 -0.011094 -0.012299 -0.013170 0.021161 |
| Cr 143 0.008994 -0.003498 -0.007243 0.012066 |
| Co 144 0.003357 0.000202 0.007716 0.008417 |
| Fe 145 -0.004354 0.006797 -0.000275 0.008077 |
| Cr 146 -0.011238 -0.002221 0.016623 0.020187 |
| Cr 147 -0.007439 0.007925 0.007831 0.013397 |
| Co 148 0.015992 -0.008284 -0.009321 0.020279 |
| Fe 149 0.007559 -0.000113 0.008871 0.011655 |
| Ni 150 0.009572 0.010426 0.001848 0.014274 |
| Cr 151 0.000310 0.010446 0.005315 0.011724 |
| Ni 152 -0.036960 -0.001161 -0.001888 0.037027 |
| Ni 153 -0.026972 -0.013439 -0.010343 0.031860 |
| Co 154 0.004051 -0.010989 -0.010786 0.015921 |
| Ni 155 -0.013436 -0.001870 0.001727 0.013675 |
| Fe 156 0.015248 0.001437 -0.000077 0.015316 |
| Fe 157 0.003226 0.005173 0.000345 0.006106 |
| Cr 158 -0.003322 0.024978 0.006139 0.025934 |
| Cr 159 -0.003091 0.006732 -0.002573 0.007842 |
| Co 160 -0.006908 0.023181 0.003536 0.024446 |
| Fe 161 0.011707 -0.007455 -0.004507 0.014592 |
| Co 162 0.009372 0.007083 -0.013472 0.017874 |
| Ni 163 0.004813 0.010383 -0.002864 0.011797 |
| Ni 164 -0.011535 0.000233 0.000493 0.011548 |
| Ni 165 -0.008457 0.001086 -0.010268 0.013346 |
| Cr 166 -0.012013 -0.012967 0.009186 0.019921 |
| Fe 167 -0.006810 0.010519 0.003530 0.013018 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| OPT 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.051 dE = 2.506324e-02 dH = 2.035666e-01 |
| 1 E = -289.088 dE = 3.710018e-02 dH = 1.113566e+00 |
| 2 E = -289.131 dE = 4.273821e-02 dH = 1.988369e-01 |
| 3 E = -289.117 dE = 1.372276e-02 dH = 3.359784e-02 |
| 4 E = -289.111 dE = 6.132751e-03 dH = 2.663576e-02 |
| 5 E = -289.11 dE = 8.270384e-04 dH = 1.171405e-02 |
| 6 E = -289.114 dE = 3.862132e-03 dH = 4.354344e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.739 dE = 5.149528e-01 dH = 3.751553e-01 |
| 1 E = -288.126 dE = 6.130758e-01 dH = 2.515217e+00 |
| 2 E = -288.846 dE = 7.198856e-01 dH = 7.615849e-01 |
| 3 E = -289.051 dE = 2.055114e-01 dH = 1.284394e-01 |
| 4 E = -289.076 dE = 2.455510e-02 dH = 4.674961e-02 |
| 5 E = -289.069 dE = 6.699296e-03 dH = 2.163619e-02 |
| 6 E = -289.069 dE = 2.721054e-04 dH = 1.699849e-02 |
| 7 E = -289.076 dE = 7.433023e-03 dH = 8.502234e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -287.123 dE = 2.400310e+00 dH = 4.958666e-01 |
| 1 E = -287.382 dE = 2.590002e-01 dH = 3.532486e+00 |
| 2 E = -288.638 dE = 1.255967e+00 dH = 7.840500e-01 |
| 3 E = -288.946 dE = 3.080402e-01 dH = 2.998013e-01 |
| 4 E = -289.021 dE = 7.472056e-02 dH = 8.357210e-02 |
| 5 E = -289.015 dE = 5.970576e-03 dH = 6.260334e-02 |
| 6 E = -288.999 dE = 1.573324e-02 dH = 3.551556e-02 |
| 7 E = -289.021 dE = 2.230358e-02 dH = 2.623738e-02 |
| 8 E = -289.047 dE = 2.526085e-02 dH = 1.101788e-02 |
| 9 E = -289.044 dE = 2.354330e-03 dH = 8.118447e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.051 dE = 3.574994e-03 dH = 4.211593e-01 |
| 1 E = -288.951 dE = 1.003156e-01 dH = 2.464082e+00 |
| 2 E = -289.317 dE = 3.664572e-01 dH = 5.739967e-01 |
| 3 E = -289.228 dE = 8.918256e-02 dH = 1.870538e-01 |
| 4 E = -289.176 dE = 5.239518e-02 dH = 7.642779e-02 |
| 5 E = -289.176 dE = 2.367028e-05 dH = 2.984917e-02 |
| 6 E = -289.163 dE = 1.310097e-02 dH = 1.527062e-02 |
| 7 E = -289.147 dE = 1.601214e-02 dH = 1.424377e-02 |
| 8 E = -289.126 dE = 2.057287e-02 dH = 6.593646e-03 |
| 9 E = -289.12 dE = 6.451062e-03 dH = 3.207473e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.012061 -0.010346 -0.004460 0.016505 |
| Fe 1 -0.023040 -0.012737 -0.003999 0.026628 |
| Co 2 -0.024854 0.004197 -0.002188 0.025301 |
| Co 3 -0.012156 0.015227 0.001960 0.019582 |
| Ni 4 0.003902 0.018899 -0.004101 0.019729 |
| Fe 5 0.009118 -0.012199 0.010969 0.018768 |
| Ni 6 0.022447 -0.016863 0.005377 0.028586 |
| Cr 7 -0.004760 -0.007026 0.000099 0.008487 |
| Cr 8 -0.017245 0.001444 -0.003587 0.017673 |
| Ni 9 -0.018284 0.008083 -0.007494 0.021349 |
| Fe 10 -0.002684 0.009155 -0.005653 0.011089 |
| Cr 11 0.012968 -0.000054 0.003196 0.013356 |
| Cr 12 0.005581 -0.009668 0.002518 0.011443 |
| Fe 13 -0.000793 -0.022802 0.006744 0.023792 |
| Co 14 -0.009789 -0.022561 0.003226 0.024804 |
| Cr 15 -0.020056 0.001534 -0.002279 0.020243 |
| Cr 16 0.038428 0.006360 -0.031914 0.050356 |
| Co 17 0.001066 0.009713 -0.001363 0.009866 |
| Cr 18 -0.063351 -0.018962 -0.016370 0.068124 |
| Co 19 0.015736 -0.009128 0.002113 0.018314 |
| Ni 20 0.012210 -0.017582 0.003985 0.021774 |
| Fe 21 -0.015161 -0.018058 0.000835 0.023594 |
| Co 22 -0.023646 -0.001623 0.007046 0.024726 |
| Fe 23 -0.007311 0.008926 -0.004634 0.012434 |
| Fe 24 -0.003440 0.007751 -0.002245 0.008773 |
| Cr 25 0.008366 -0.004766 -0.002390 0.009920 |
| Fe 26 0.025609 -0.008338 -0.007368 0.027922 |
| Cr 27 0.008063 -0.017193 -0.001272 0.019032 |
| Co 28 -0.003197 -0.013635 0.021534 0.025687 |
| Cr 29 -0.008149 0.000986 0.006594 0.010528 |
| Ni 30 -0.001511 0.000823 -0.003792 0.004164 |
| Co 31 0.011528 0.001977 -0.015100 0.019100 |
| Co 32 0.024435 -0.006452 -0.013256 0.028538 |
| Ni 33 0.016667 -0.014813 -0.012192 0.025414 |
| Co 34 0.004175 -0.017066 0.004584 0.018157 |
| Cr 35 -0.003607 -0.013112 0.005822 0.014793 |
| Cr 36 0.001763 -0.004850 -0.011909 0.012979 |
| Ni 37 -0.013021 -0.001506 -0.011428 0.017391 |
| Co 38 -0.000052 0.000165 -0.015518 0.015519 |
| Cr 39 0.043352 0.002244 -0.015923 0.046238 |
| Cr 40 0.000353 -0.007402 -0.013082 0.015035 |
| Co 41 0.000776 -0.017950 0.020412 0.027193 |
| Ni 42 0.004751 -0.021281 -0.003620 0.022104 |
| Fe 43 0.001247 -0.008855 -0.003490 0.009599 |
| Co 44 -0.002293 0.003649 -0.002614 0.005041 |
| Ni 45 -0.000464 0.012859 -0.008454 0.015396 |
| Cr 46 0.002334 -0.000409 0.000895 0.002533 |
| Ni 47 0.001563 -0.010833 -0.004659 0.011896 |
| Fe 48 0.013726 -0.014726 0.008384 0.021807 |
| Co 49 0.001739 -0.018826 0.012609 0.022725 |
| Cr 50 -0.010473 0.002781 -0.000155 0.010837 |
| Co 51 0.009209 0.020198 -0.007352 0.023384 |
| Co 52 -0.006077 0.013547 0.004695 0.015572 |
| Cr 53 -0.014062 -0.000859 0.002610 0.014328 |
| Cr 54 -0.008653 -0.005469 0.001039 0.010289 |
| Cr 55 -0.009823 -0.014917 -0.001634 0.017935 |
| Co 56 0.002156 -0.017421 -0.000006 0.017554 |
| Ni 57 0.008931 0.001546 -0.000572 0.009082 |
| Ni 58 0.006297 0.017305 0.004938 0.019066 |
| Co 59 -0.011242 0.006809 0.007282 0.015026 |
| Fe 60 -0.009473 0.011318 -0.000840 0.014783 |
| Ni 61 0.004444 -0.001301 0.005766 0.007395 |
| Co 62 -0.002728 -0.030933 0.004665 0.031401 |
| Ni 63 0.000415 -0.011620 0.007688 0.013939 |
| Co 64 -0.006091 0.008651 0.011958 0.015967 |
| Co 65 0.002236 0.020091 0.005098 0.020848 |
| Fe 66 -0.002393 0.006945 0.000044 0.007346 |
| Fe 67 0.007603 0.002674 -0.004638 0.009298 |
| Co 68 0.010785 -0.011987 0.001821 0.016227 |
| Co 69 0.009641 -0.019018 0.008401 0.022917 |
| Ni 70 -0.002968 -0.002770 0.006454 0.007624 |
| Ni 71 0.008423 0.007151 -0.003431 0.011570 |
| Fe 72 0.001031 0.008361 -0.005814 0.010235 |
| Co 73 0.024523 0.002204 -0.012756 0.027730 |
| Co 74 0.016717 0.001706 -0.000924 0.016829 |
| Co 75 0.007041 -0.005778 0.002053 0.009337 |
| Co 76 -0.000730 -0.018812 0.014705 0.023889 |
| Co 77 0.001943 -0.014844 -0.007079 0.016560 |
| Ni 78 0.003303 -0.001848 -0.014429 0.014917 |
| Ni 79 0.012305 -0.005459 -0.008055 0.015688 |
| Fe 80 0.020059 0.010015 -0.016454 0.027809 |
| Fe 81 0.010426 0.015239 -0.003916 0.018875 |
| Ni 82 0.001335 0.000364 -0.001873 0.002328 |
| Fe 83 0.003348 -0.016390 -0.001164 0.016769 |
| Cr 84 0.000877 -0.019278 0.000604 0.019307 |
| Ni 85 0.011487 0.001240 0.005505 0.012798 |
| Ni 86 0.014127 0.020546 0.000466 0.024938 |
| Cr 87 -0.001184 0.006387 0.003982 0.007619 |
| Fe 88 -0.004424 0.005449 -0.001344 0.007146 |
| Ni 89 -0.008842 -0.015418 0.003908 0.018198 |
| Ni 90 0.004438 -0.014625 0.004924 0.016057 |
| Cr 91 0.020613 0.002711 0.017769 0.027349 |
| Cr 92 0.013659 0.005540 0.001541 0.014820 |
| Cr 93 0.010028 0.013097 0.001926 0.016607 |
| Ni 94 -0.004835 0.007212 -0.003613 0.009405 |
| Co 95 -0.000991 0.009064 0.005652 0.010728 |
| Co 96 -0.004192 -0.007852 -0.000730 0.008931 |
| Fe 97 -0.004360 -0.026971 0.005404 0.027851 |
| Fe 98 0.016696 -0.007496 -0.000221 0.018303 |
| Ni 99 0.004388 0.011606 -0.008292 0.014924 |
| Cr 100 0.011004 0.012712 0.000307 0.016816 |
| Fe 101 -0.006419 0.014696 0.003242 0.016361 |
| Ni 102 -0.004861 0.009217 0.001419 0.010517 |
| Fe 103 -0.003023 -0.011005 0.000522 0.011425 |
| Co 104 0.003389 -0.013664 0.011347 0.018081 |
| Ni 105 0.008628 0.002668 0.010532 0.013874 |
| Ni 106 0.006243 0.017214 0.005530 0.019128 |
| Cr 107 0.007498 0.004821 0.006353 0.010946 |
| Fe 108 0.005021 0.009299 0.000858 0.010603 |
| Cr 109 0.003147 -0.000862 0.000827 0.003366 |
| Fe 110 0.008490 -0.011725 0.004028 0.015026 |
| Fe 111 0.007044 -0.016068 0.016651 0.024188 |
| Fe 112 0.015485 0.006790 0.005796 0.017875 |
| Cr 113 0.003980 -0.001070 0.001436 0.004365 |
| Cr 114 0.006228 -0.000515 0.001057 0.006338 |
| Cr 115 0.012047 0.007194 -0.001329 0.014095 |
| Cr 116 0.004090 0.000541 -0.001778 0.004492 |
| Ni 117 -0.003678 -0.004878 0.005380 0.008140 |
| Fe 118 -0.001999 -0.015427 0.011001 0.019053 |
| Cr 119 -0.001005 -0.002682 0.002421 0.003750 |
| Fe 120 0.018200 -0.006620 -0.009996 0.021794 |
| Cr 121 0.004945 0.000592 -0.002388 0.005523 |
| Cr 122 0.001014 0.004349 -0.004020 0.006008 |
| Fe 123 0.001981 0.012509 -0.001750 0.012785 |
| Ni 124 -0.012067 -0.009714 -0.001362 0.015551 |
| Fe 125 -0.001700 -0.024682 0.000051 0.024741 |
| Fe 126 0.016259 0.004787 -0.010895 0.020149 |
| Ni 127 0.013600 0.012950 0.001389 0.018831 |
| Fe 128 -0.000714 0.017532 0.001096 0.017581 |
| Cr 129 -0.013727 -0.003338 -0.006722 0.015645 |
| Co 130 -0.026866 -0.003340 0.002735 0.027211 |
| Co 131 -0.031196 -0.013768 0.004557 0.034402 |
| Ni 132 0.001631 -0.015395 0.001592 0.015563 |
| Fe 133 0.021491 0.003309 0.003317 0.021996 |
| Ni 134 0.007047 0.011989 -0.004493 0.014614 |
| Co 135 -0.004006 0.010504 -0.002943 0.011621 |
| Fe 136 -0.016260 0.003591 -0.002656 0.016863 |
| Ni 137 -0.023997 0.006338 -0.009017 0.026407 |
| Fe 138 -0.016509 -0.015818 0.001527 0.022915 |
| Co 139 0.002990 -0.007557 0.002944 0.008644 |
| Co 140 0.018614 -0.005351 -0.005100 0.020028 |
| Co 141 0.014772 0.010166 0.007170 0.019313 |
| Ni 142 -0.005802 -0.000356 -0.003334 0.006701 |
| Cr 143 -0.005876 -0.002067 -0.003446 0.007119 |
| Co 144 -0.011265 0.000201 -0.004230 0.012035 |
| Fe 145 -0.004534 -0.007050 0.001621 0.008537 |
| Cr 146 -0.006194 -0.003909 0.008251 0.011033 |
| Cr 147 0.000678 0.001206 0.000992 0.001702 |
| Co 148 0.010206 0.004785 -0.001457 0.011365 |
| Fe 149 -0.001895 0.005461 0.008795 0.010525 |
| Ni 150 0.000915 0.009418 -0.002457 0.009776 |
| Cr 151 -0.016301 0.009932 0.008217 0.020782 |
| Ni 152 -0.018498 -0.010691 0.009794 0.023503 |
| Ni 153 -0.001497 -0.006877 0.006427 0.009531 |
| Co 154 0.003990 0.006875 -0.008165 0.011395 |
| Ni 155 -0.013280 0.002793 -0.006795 0.015177 |
| Fe 156 0.014374 0.005568 -0.010735 0.018784 |
| Fe 157 -0.003319 0.018005 -0.006616 0.019467 |
| Cr 158 -0.017423 0.018511 0.002400 0.025533 |
| Cr 159 -0.015176 0.005781 0.003597 0.016633 |
| Co 160 -0.002337 0.005292 0.010910 0.012349 |
| Fe 161 0.014550 -0.012112 -0.005157 0.019621 |
| Co 162 0.019905 0.010535 -0.016629 0.027995 |
| Ni 163 0.006856 0.013324 -0.003870 0.015476 |
| Ni 164 -0.010633 0.014985 -0.000903 0.018397 |
| Ni 165 -0.024125 0.000925 -0.002879 0.024314 |
| Cr 166 -0.028372 -0.011342 0.004325 0.030860 |
| Fe 167 -0.005436 -0.006073 0.009142 0.012248 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| OPT 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.834 dE = 4.880799e-01 dH = 1.555802e-01 |
| 1 E = -289.034 dE = 2.000000e-01 dH = 9.923713e-01 |
| 2 E = -289.139 dE = 1.046496e-01 dH = 2.007993e-01 |
| 3 E = -289.194 dE = 5.576218e-02 dH = 6.714784e-02 |
| 4 E = -289.198 dE = 3.353029e-03 dH = 2.685914e-02 |
| 5 E = -289.184 dE = 1.355058e-02 dH = 8.204380e-03 |
| 6 E = -289.179 dE = 5.301569e-03 dH = 3.582503e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.012906 -0.023535 0.000750 0.026852 |
| Fe 1 0.005641 -0.019173 -0.019893 0.028199 |
| Co 2 -0.001132 -0.014609 -0.003095 0.014976 |
| Co 3 0.000571 0.020709 -0.015709 0.025999 |
| Ni 4 -0.053343 0.023703 -0.041373 0.071547 |
| Fe 5 -0.004873 -0.017432 -0.017259 0.025010 |
| Ni 6 0.005674 -0.004607 -0.006561 0.009822 |
| Cr 7 0.030606 -0.023975 -0.002221 0.038942 |
| Cr 8 0.006433 0.008467 0.038874 0.040302 |
| Ni 9 0.009239 -0.029344 -0.000984 0.030780 |
| Fe 10 -0.011743 0.012127 -0.011150 0.020231 |
| Cr 11 -0.003699 0.002491 -0.001883 0.004841 |
| Cr 12 0.005226 -0.008651 0.004599 0.011104 |
| Fe 13 0.001021 0.019389 -0.008774 0.021306 |
| Co 14 0.011626 -0.000591 0.012630 0.017176 |
| Cr 15 0.012576 -0.027546 -0.022226 0.037562 |
| Cr 16 0.033648 0.003540 -0.007520 0.034660 |
| Co 17 -0.008547 -0.010648 -0.005503 0.014721 |
| Cr 18 -0.076188 -0.011182 -0.037542 0.085668 |
| Co 19 0.005952 0.018962 -0.001961 0.019970 |
| Ni 20 -0.007539 -0.010750 -0.003791 0.013666 |
| Fe 21 0.021345 -0.014577 0.022326 0.034155 |
| Co 22 0.003913 -0.022069 0.013244 0.026034 |
| Fe 23 -0.012701 -0.015177 -0.016234 0.025597 |
| Fe 24 -0.025818 -0.004278 -0.008128 0.027404 |
| Cr 25 -0.003923 0.021803 0.014362 0.026401 |
| Fe 26 0.006171 -0.019124 -0.014750 0.024927 |
| Cr 27 0.018682 0.011638 0.006119 0.022846 |
| Co 28 0.024045 -0.020611 -0.018391 0.036623 |
| Cr 29 0.012421 -0.014109 -0.008902 0.020799 |
| Ni 30 -0.024594 -0.016894 -0.014963 0.033379 |
| Co 31 -0.015707 0.001715 -0.007073 0.017311 |
| Co 32 0.010393 -0.000167 -0.023959 0.026117 |
| Ni 33 0.003464 0.000119 -0.009990 0.010575 |
| Co 34 0.024762 0.019308 -0.003828 0.031632 |
| Cr 35 0.014326 -0.003098 0.014165 0.020383 |
| Cr 36 0.019212 -0.016738 0.012253 0.028274 |
| Ni 37 -0.015991 -0.011465 0.015004 0.024744 |
| Co 38 0.007004 -0.000839 0.002550 0.007501 |
| Cr 39 0.070242 0.014691 -0.004563 0.071907 |
| Cr 40 0.010173 -0.003509 0.013237 0.017059 |
| Co 41 0.015333 -0.019755 -0.006665 0.025881 |
| Ni 42 0.010172 0.008125 0.025756 0.028859 |
| Fe 43 0.001027 -0.021602 0.011932 0.024700 |
| Co 44 0.003059 -0.017884 0.013380 0.022543 |
| Ni 45 0.023132 -0.012301 -0.024590 0.035931 |
| Cr 46 0.040910 -0.002755 0.018572 0.045012 |
| Ni 47 -0.003984 0.020695 0.013290 0.024916 |
| Fe 48 -0.028211 -0.018008 0.003220 0.033623 |
| Co 49 0.009040 -0.034198 -0.012149 0.037401 |
| Cr 50 0.010203 0.060074 0.018701 0.063740 |
| Co 51 0.018793 -0.024415 -0.018347 0.035860 |
| Co 52 -0.000597 0.001355 0.002297 0.002733 |
| Cr 53 -0.018912 0.003332 0.005297 0.019920 |
| Cr 54 0.000814 -0.001506 -0.000268 0.001733 |
| Cr 55 0.054294 0.033692 -0.042480 0.076730 |
| Co 56 0.000920 -0.022190 0.010803 0.024697 |
| Ni 57 0.001214 -0.025908 -0.005919 0.026604 |
| Ni 58 0.010756 0.018520 -0.003513 0.021703 |
| Co 59 -0.004449 0.003354 -0.011330 0.012626 |
| Fe 60 -0.011232 0.012362 -0.014151 0.021891 |
| Ni 61 -0.008952 -0.007013 -0.020142 0.023131 |
| Co 62 -0.007130 0.001093 0.001022 0.007286 |
| Ni 63 -0.015014 -0.012517 0.000331 0.019550 |
| Co 64 0.001947 -0.019429 0.006776 0.020668 |
| Co 65 0.017255 -0.004350 -0.013803 0.022520 |
| Fe 66 0.004829 0.009339 -0.003965 0.011236 |
| Fe 67 0.001744 0.009369 -0.005700 0.011104 |
| Co 68 0.018230 0.008513 0.010543 0.022715 |
| Co 69 -0.015598 0.005564 -0.000691 0.016575 |
| Ni 70 -0.000631 0.004965 -0.004992 0.007069 |
| Ni 71 -0.024756 -0.034657 -0.019145 0.046696 |
| Fe 72 0.008688 -0.003672 0.014127 0.016986 |
| Co 73 0.012397 0.009157 0.008568 0.017634 |
| Co 74 0.024946 0.003331 0.004284 0.025530 |
| Co 75 -0.001482 0.004612 -0.002623 0.005509 |
| Co 76 -0.031621 -0.005782 -0.002028 0.032209 |
| Co 77 -0.001829 -0.009084 0.000782 0.009299 |
| Ni 78 0.008598 -0.027831 0.020535 0.035639 |
| Ni 79 -0.006374 -0.010945 0.005647 0.013868 |
| Fe 80 0.003432 -0.000645 -0.002424 0.004251 |
| Fe 81 0.009870 0.007671 -0.009924 0.015961 |
| Ni 82 -0.031516 -0.006796 -0.014722 0.035443 |
| Fe 83 -0.014800 -0.006277 0.013898 0.021251 |
| Cr 84 0.002061 -0.024844 -0.032151 0.040684 |
| Ni 85 -0.002287 -0.009021 -0.006206 0.011186 |
| Ni 86 -0.001957 -0.001968 -0.002352 0.003638 |
| Cr 87 -0.025712 0.001390 0.006406 0.026534 |
| Fe 88 -0.018284 0.006143 0.005131 0.019959 |
| Ni 89 -0.024241 -0.027498 -0.020980 0.042236 |
| Ni 90 -0.025679 0.031441 0.042603 0.058847 |
| Cr 91 0.020247 0.020431 0.042281 0.051137 |
| Cr 92 -0.020893 -0.040287 -0.033002 0.056113 |
| Cr 93 -0.006119 0.043656 -0.010348 0.045281 |
| Ni 94 -0.012486 0.014896 -0.008708 0.021299 |
| Co 95 -0.007442 0.009815 0.006674 0.014009 |
| Co 96 -0.018402 0.001156 -0.001287 0.018483 |
| Fe 97 -0.028398 -0.006826 -0.008444 0.030403 |
| Fe 98 -0.017847 -0.012163 0.000009 0.021597 |
| Ni 99 -0.005941 -0.007962 0.037501 0.038795 |
| Cr 100 -0.022400 -0.025325 0.016023 0.037415 |
| Fe 101 -0.008102 0.025907 0.001046 0.027165 |
| Ni 102 -0.002099 -0.004195 -0.025999 0.026419 |
| Fe 103 -0.003929 0.002142 0.002509 0.005130 |
| Co 104 -0.016864 0.008914 -0.019706 0.027426 |
| Ni 105 -0.018446 0.010636 -0.014974 0.026031 |
| Ni 106 -0.016731 -0.012882 -0.039656 0.044927 |
| Cr 107 0.009183 0.002002 -0.017514 0.019876 |
| Fe 108 0.014927 0.008302 0.002690 0.017290 |
| Cr 109 -0.010746 0.017522 0.050148 0.054197 |
| Fe 110 -0.032221 -0.044380 -0.004363 0.055016 |
| Fe 111 -0.038094 0.014673 -0.004205 0.041039 |
| Fe 112 -0.012204 -0.016463 0.008786 0.022298 |
| Cr 113 0.027553 0.019977 0.060673 0.069566 |
| Cr 114 0.017858 -0.014141 0.012703 0.026081 |
| Cr 115 0.016521 0.013982 0.001666 0.021708 |
| Cr 116 0.001359 -0.008532 -0.031065 0.032244 |
| Ni 117 -0.008319 -0.001438 0.007972 0.011611 |
| Fe 118 -0.006331 -0.000492 0.008260 0.010419 |
| Cr 119 -0.011015 0.047246 0.010843 0.049710 |
| Fe 120 0.010753 -0.028204 0.013806 0.033192 |
| Cr 121 0.016859 0.001000 0.009251 0.019257 |
| Cr 122 -0.011818 -0.001250 -0.002337 0.012111 |
| Fe 123 -0.021988 -0.018402 0.000432 0.028675 |
| Ni 124 0.004146 0.042431 0.043935 0.061219 |
| Fe 125 0.008570 -0.041169 -0.018082 0.045774 |
| Fe 126 -0.006026 -0.001421 -0.016441 0.017568 |
| Ni 127 0.006873 -0.002854 -0.017312 0.018843 |
| Fe 128 0.008965 -0.001529 -0.013034 0.015893 |
| Cr 129 0.006088 0.016173 0.020894 0.027114 |
| Co 130 -0.005436 -0.009737 0.009483 0.014639 |
| Co 131 0.000748 -0.000648 0.009811 0.009860 |
| Ni 132 -0.013769 0.008465 0.020934 0.026448 |
| Fe 133 0.011120 -0.002783 -0.016842 0.020372 |
| Ni 134 0.025445 0.005722 -0.004945 0.026545 |
| Co 135 0.023815 0.006767 -0.018616 0.030975 |
| Fe 136 0.001630 0.011795 -0.020413 0.023632 |
| Ni 137 -0.014199 0.001321 -0.003881 0.014779 |
| Fe 138 -0.010093 0.000802 -0.009064 0.013590 |
| Co 139 -0.005116 -0.009143 -0.010617 0.014916 |
| Co 140 0.011508 -0.000274 0.002475 0.011774 |
| Co 141 0.017697 -0.001824 -0.008650 0.019782 |
| Ni 142 0.030530 0.021346 0.022209 0.043370 |
| Cr 143 0.002820 0.001614 0.007365 0.008050 |
| Co 144 0.013838 -0.004982 -0.000783 0.014728 |
| Fe 145 0.003417 0.001755 -0.010196 0.010895 |
| Cr 146 0.011268 -0.007265 -0.014496 0.019745 |
| Cr 147 0.019369 -0.018633 -0.014914 0.030737 |
| Co 148 0.024502 0.011514 0.016404 0.031654 |
| Fe 149 0.018397 0.015862 0.002086 0.024381 |
| Ni 150 0.009933 -0.001130 -0.011289 0.015080 |
| Cr 151 0.000688 0.005811 0.001381 0.006012 |
| Ni 152 0.051653 0.006993 0.016880 0.054789 |
| Ni 153 0.027573 0.028095 0.027116 0.047801 |
| Co 154 0.006933 0.020417 0.019485 0.029062 |
| Ni 155 0.009596 -0.007635 0.007231 0.014236 |
| Fe 156 0.015184 0.013078 0.005038 0.020663 |
| Fe 157 0.007417 0.010403 0.000250 0.012779 |
| Cr 158 0.004628 -0.010234 -0.001888 0.011390 |
| Cr 159 0.001410 0.014868 0.010175 0.018072 |
| Co 160 -0.003048 -0.009357 0.016549 0.019254 |
| Fe 161 -0.003065 -0.009027 0.018851 0.021124 |
| Co 162 0.002478 -0.002953 0.005495 0.006712 |
| Ni 163 -0.003278 -0.004065 -0.009425 0.010775 |
| Ni 164 0.011189 0.011166 -0.017113 0.023297 |
| Ni 165 0.008473 0.004454 0.009667 0.013605 |
| Cr 166 -0.012732 0.012134 -0.010175 0.020318 |
| Fe 167 0.004047 -0.012171 0.004700 0.013660 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| OPT 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.983 dE = 1.374317e-01 dH = 2.185083e-01 |
| 1 E = -288.827 dE = 1.554615e-01 dH = 1.688595e+00 |
| 2 E = -289.011 dE = 1.833602e-01 dH = 2.603186e-01 |
| 3 E = -289.052 dE = 4.083012e-02 dH = 7.776036e-02 |
| 4 E = -289.066 dE = 1.413443e-02 dH = 1.922823e-02 |
| 5 E = -289.058 dE = 7.417022e-03 dH = 1.024746e-02 |
| 6 E = -289.058 dE = 2.614253e-04 dH = 4.109925e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.012649 -0.031128 -0.006092 0.034147 |
| Fe 1 -0.017443 -0.017442 -0.017904 0.030480 |
| Co 2 -0.014185 -0.008766 0.001608 0.016752 |
| Co 3 -0.011053 0.023720 -0.009354 0.027791 |
| Ni 4 -0.049530 0.014395 -0.023544 0.056698 |
| Fe 5 -0.005538 -0.004344 -0.007546 0.010319 |
| Ni 6 -0.008245 -0.019593 -0.010493 0.023706 |
| Cr 7 0.012345 -0.029621 0.002694 0.032204 |
| Cr 8 -0.011485 0.012854 0.039882 0.043448 |
| Ni 9 0.014995 -0.021698 0.006198 0.027094 |
| Fe 10 0.007259 0.012330 0.006666 0.015785 |
| Cr 11 0.000128 -0.003117 0.008103 0.008683 |
| Cr 12 0.008454 -0.008709 0.013681 0.018289 |
| Fe 13 -0.008585 0.003183 0.007173 0.011631 |
| Co 14 -0.022335 -0.008281 0.023897 0.033742 |
| Cr 15 0.005858 -0.023286 -0.021570 0.032278 |
| Cr 16 0.030419 0.009996 0.001869 0.032073 |
| Co 17 0.024316 -0.019918 -0.005546 0.031918 |
| Cr 18 -0.040008 0.004999 -0.025519 0.047716 |
| Co 19 0.004785 0.002049 -0.009769 0.011070 |
| Ni 20 -0.021351 -0.020102 -0.015316 0.033084 |
| Fe 21 0.018009 -0.013942 0.023233 0.032534 |
| Co 22 0.013892 -0.013846 0.015301 0.024876 |
| Fe 23 0.009326 -0.000266 -0.026062 0.027681 |
| Fe 24 -0.007757 -0.009685 -0.027158 0.029858 |
| Cr 25 -0.005023 0.018578 0.002086 0.019358 |
| Fe 26 -0.012018 -0.017374 -0.024280 0.032184 |
| Cr 27 0.011000 0.008475 0.005040 0.014773 |
| Co 28 0.019606 -0.018353 -0.016341 0.031437 |
| Cr 29 0.009616 -0.019330 -0.014179 0.025829 |
| Ni 30 -0.016116 -0.014538 -0.030037 0.037058 |
| Co 31 -0.022546 0.006328 -0.018996 0.030153 |
| Co 32 -0.005775 -0.002841 -0.040141 0.040654 |
| Ni 33 -0.017245 0.013639 -0.014865 0.026540 |
| Co 34 0.019609 0.017887 0.001987 0.026616 |
| Cr 35 0.005318 -0.004754 0.009677 0.012022 |
| Cr 36 0.007540 -0.021696 0.009696 0.024931 |
| Ni 37 -0.029026 -0.013116 0.015112 0.035255 |
| Co 38 -0.010954 -0.002442 0.008959 0.014360 |
| Cr 39 0.055393 0.015401 0.002617 0.057554 |
| Cr 40 0.000147 0.009968 0.003873 0.010695 |
| Co 41 0.015931 -0.021899 -0.008096 0.028265 |
| Ni 42 0.018951 0.014046 0.037445 0.044255 |
| Fe 43 0.014440 -0.007332 0.005817 0.017208 |
| Co 44 0.021497 -0.017028 0.021918 0.035107 |
| Ni 45 0.029496 -0.007312 -0.000710 0.030397 |
| Cr 46 0.035221 -0.010284 0.022664 0.043127 |
| Ni 47 -0.021422 0.006557 0.012960 0.025882 |
| Fe 48 -0.038620 -0.033583 0.001745 0.051209 |
| Co 49 0.014593 -0.028912 -0.024701 0.040731 |
| Cr 50 0.008385 0.060361 0.023025 0.065145 |
| Co 51 0.024282 -0.001693 -0.005980 0.025065 |
| Co 52 0.008024 -0.016940 0.019836 0.027291 |
| Cr 53 -0.020522 -0.003946 0.015964 0.026298 |
| Cr 54 -0.007985 -0.006571 0.007271 0.012641 |
| Cr 55 0.026363 0.019702 -0.024984 0.041320 |
| Co 56 0.004422 0.007854 0.018129 0.020246 |
| Ni 57 0.008465 -0.007867 -0.006097 0.013066 |
| Ni 58 0.009313 0.028164 -0.008989 0.030996 |
| Co 59 -0.000375 -0.006997 -0.007440 0.010220 |
| Fe 60 -0.013268 -0.006782 -0.024230 0.028445 |
| Ni 61 -0.011071 -0.018935 -0.027938 0.035520 |
| Co 62 -0.019072 -0.005794 -0.004441 0.020422 |
| Ni 63 -0.025747 -0.005650 -0.006981 0.027268 |
| Co 64 0.008622 0.002456 -0.005227 0.010378 |
| Co 65 0.022922 0.001602 -0.026602 0.035152 |
| Fe 66 0.017270 0.001933 -0.021761 0.027848 |
| Fe 67 0.011529 -0.002384 -0.015299 0.019305 |
| Co 68 0.020691 0.000829 0.011068 0.023479 |
| Co 69 -0.033310 0.010125 0.008886 0.035931 |
| Ni 70 -0.012389 0.012223 -0.010709 0.020434 |
| Ni 71 -0.016500 -0.021778 -0.030853 0.041213 |
| Fe 72 0.031813 -0.000297 -0.008247 0.032866 |
| Co 73 0.027250 0.002508 -0.002504 0.027479 |
| Co 74 0.042255 -0.000526 -0.000397 0.042260 |
| Co 75 -0.011607 0.008288 0.003199 0.014617 |
| Co 76 -0.053233 -0.011234 -0.002974 0.054487 |
| Co 77 -0.008458 -0.003734 -0.008234 0.012380 |
| Ni 78 0.021474 -0.012303 0.016791 0.029907 |
| Ni 79 0.009120 -0.013798 0.005915 0.017566 |
| Fe 80 0.022397 -0.006572 0.007770 0.024601 |
| Fe 81 0.017471 0.002008 0.003999 0.018035 |
| Ni 82 -0.036022 0.000370 -0.008007 0.036903 |
| Fe 83 -0.032707 -0.016336 0.013192 0.038867 |
| Cr 84 0.002747 -0.012645 -0.021350 0.024965 |
| Ni 85 -0.000404 0.017745 -0.007482 0.019262 |
| Ni 86 -0.000124 0.000949 0.012448 0.012485 |
| Cr 87 -0.021566 -0.004147 0.014991 0.026590 |
| Fe 88 -0.013599 -0.022845 0.022144 0.034600 |
| Ni 89 -0.014656 -0.021084 -0.006736 0.026546 |
| Ni 90 -0.018952 0.021814 0.031547 0.042782 |
| Cr 91 0.030369 0.026913 0.041867 0.058305 |
| Cr 92 -0.019754 -0.016972 -0.018847 0.032147 |
| Cr 93 0.002837 0.030312 -0.000861 0.030457 |
| Ni 94 -0.000111 -0.005663 -0.000322 0.005674 |
| Co 95 -0.006216 -0.020270 0.017693 0.027614 |
| Co 96 -0.025853 -0.019287 0.000179 0.032255 |
| Fe 97 -0.033547 0.005085 -0.025052 0.042176 |
| Fe 98 -0.021967 0.015225 -0.003168 0.026915 |
| Ni 99 0.007871 0.016322 0.037466 0.041618 |
| Cr 100 -0.007558 -0.023570 0.012602 0.027776 |
| Fe 101 0.000052 0.007031 0.000633 0.007060 |
| Ni 102 -0.000629 -0.019376 -0.023928 0.030796 |
| Fe 103 -0.006839 -0.025399 0.013206 0.029433 |
| Co 104 -0.019136 0.030015 -0.023191 0.042485 |
| Ni 105 -0.010259 0.036683 -0.023511 0.044762 |
| Ni 106 0.013660 0.015794 -0.043623 0.048363 |
| Cr 107 0.027764 -0.005424 -0.013961 0.031547 |
| Fe 108 0.029580 -0.019053 -0.006272 0.035739 |
| Cr 109 -0.005933 0.015413 0.033058 0.036954 |
| Fe 110 -0.047864 -0.063065 -0.002947 0.079226 |
| Fe 111 -0.049504 0.027908 -0.006736 0.057226 |
| Fe 112 -0.000338 0.015739 0.001164 0.015785 |
| Cr 113 0.044400 0.020528 0.035044 0.060174 |
| Cr 114 0.037639 -0.016619 0.007273 0.041782 |
| Cr 115 0.029475 -0.001593 0.004616 0.029876 |
| Cr 116 0.005900 -0.015679 -0.018377 0.024867 |
| Ni 117 -0.014117 -0.005026 0.023852 0.028169 |
| Fe 118 0.000197 0.002642 0.013163 0.013427 |
| Cr 119 0.003071 0.040710 0.000636 0.040831 |
| Fe 120 0.025679 -0.009200 0.000692 0.027286 |
| Cr 121 0.023666 -0.001790 0.005482 0.024358 |
| Cr 122 -0.003790 -0.005409 -0.000676 0.006639 |
| Fe 123 -0.018046 -0.036402 0.017717 0.044324 |
| Ni 124 0.005965 0.022699 0.026204 0.035178 |
| Fe 125 0.012906 -0.021235 -0.012566 0.027846 |
| Fe 126 0.004644 0.020840 -0.022759 0.031206 |
| Ni 127 0.001819 0.014963 -0.015688 0.021755 |
| Fe 128 -0.015956 -0.006572 0.005607 0.018144 |
| Cr 129 -0.009976 0.003807 0.021717 0.024200 |
| Co 130 -0.005987 -0.025766 0.015510 0.030664 |
| Co 131 0.023377 -0.015116 0.000107 0.027839 |
| Ni 132 0.002973 0.021322 0.012855 0.025074 |
| Fe 133 0.018994 0.024868 -0.013867 0.034227 |
| Ni 134 0.000326 0.027741 0.006392 0.028470 |
| Co 135 -0.020817 -0.001092 -0.005786 0.021634 |
| Fe 136 -0.026632 -0.021925 -0.011681 0.036420 |
| Ni 137 -0.012402 -0.022085 -0.004454 0.025717 |
| Fe 138 0.023255 -0.005393 -0.002685 0.024023 |
| Co 139 0.024606 0.014883 -0.006658 0.029518 |
| Co 140 0.008273 0.043271 0.004790 0.044314 |
| Co 141 -0.025638 0.016551 -0.002766 0.030641 |
| Ni 142 -0.010735 -0.001209 0.027136 0.029207 |
| Cr 143 -0.010190 -0.012638 0.005956 0.017293 |
| Co 144 0.017593 -0.022519 0.010437 0.030423 |
| Fe 145 0.037131 -0.013100 -0.006627 0.039928 |
| Cr 146 0.030052 0.008408 -0.020808 0.037507 |
| Cr 147 -0.003741 0.000559 -0.018239 0.018627 |
| Co 148 -0.025478 0.029767 -0.003991 0.039384 |
| Fe 149 -0.022494 -0.010443 -0.003240 0.025011 |
| Ni 150 0.003254 -0.029986 0.000943 0.030177 |
| Cr 151 0.017281 -0.009029 0.003258 0.019768 |
| Ni 152 0.091883 -0.002315 0.022191 0.094553 |
| Ni 153 0.053874 0.053694 0.030875 0.082089 |
| Co 154 0.001526 0.053385 -0.000363 0.053408 |
| Ni 155 -0.007771 0.013238 -0.010325 0.018500 |
| Fe 156 -0.009844 0.001523 -0.000703 0.009986 |
| Fe 157 0.001551 -0.016356 0.005234 0.017243 |
| Cr 158 0.019654 -0.021524 0.002257 0.029235 |
| Cr 159 0.016090 0.018192 0.016572 0.029402 |
| Co 160 0.015944 -0.002662 0.002160 0.016308 |
| Fe 161 -0.001614 0.014303 -0.001594 0.014482 |
| Co 162 -0.004135 0.015188 -0.008578 0.017926 |
| Ni 163 -0.012319 -0.008781 -0.014076 0.020664 |
| Ni 164 0.008181 -0.006406 -0.006380 0.012193 |
| Ni 165 0.012217 -0.011084 0.015212 0.022439 |
| Cr 166 0.004735 0.011431 -0.011364 0.016800 |
| Fe 167 0.019307 0.001957 -0.011431 0.022522 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| OPT 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -287.811 dE = 9.914560e-01 dH = 4.099815e-01 |
| 1 E = -288.044 dE = 2.329590e-01 dH = 2.730657e+00 |
| 2 E = -288.7 dE = 6.559146e-01 dH = 4.659788e-01 |
| 3 E = -288.816 dE = 1.157101e-01 dH = 1.401966e-01 |
| 4 E = -288.864 dE = 4.802636e-02 dH = 3.834037e-02 |
| 5 E = -288.862 dE = 2.309390e-03 dH = 2.591825e-02 |
| 6 E = -288.881 dE = 1.920206e-02 dH = 1.667754e-02 |
| 7 E = -288.905 dE = 2.415539e-02 dH = 1.032486e-02 |
| 8 E = -288.934 dE = 2.851451e-02 dH = 5.712575e-03 |
| 9 E = -288.941 dE = 7.480441e-03 dH = 4.241483e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.253 dE = 6.237764e-02 dH = 2.690936e-01 |
| 1 E = -288.975 dE = 2.784868e-01 dH = 1.866864e+00 |
| 2 E = -289.176 dE = 2.009093e-01 dH = 3.623748e-01 |
| 3 E = -289.198 dE = 2.225343e-02 dH = 1.336134e-01 |
| 4 E = -289.183 dE = 1.538700e-02 dH = 3.604934e-02 |
| 5 E = -289.168 dE = 1.475239e-02 dH = 1.906995e-02 |
| 6 E = -289.156 dE = 1.141462e-02 dH = 1.210278e-02 |
| 7 E = -289.14 dE = 1.601277e-02 dH = 1.040770e-02 |
| 8 E = -289.121 dE = 1.924390e-02 dH = 4.817387e-03 |
| 9 E = -289.103 dE = 1.864408e-02 dH = 1.733485e-03 |
| 10 E = -289.082 dE = 2.080665e-02 dH = 1.719387e-03 |
| 11 E = -289.066 dE = 1.620625e-02 dH = 2.291926e-03 |
| 12 E = -289.058 dE = 7.931664e-03 dH = 1.390597e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| DFT Calculation [Finished Fri Jun 1 00:01:56 2018] |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.012923 0.006326 -0.004976 0.015225 |
| Fe 1 -0.007782 0.007675 0.003451 0.011462 |
| Co 2 0.014223 0.003203 0.004923 0.015388 |
| Co 3 0.013297 -0.020891 0.005923 0.025462 |
| Ni 4 0.029390 0.000091 0.031306 0.042940 |
| Fe 5 -0.002116 -0.016662 0.014654 0.022290 |
| Ni 6 -0.033253 -0.031475 -0.001917 0.045827 |
| Cr 7 -0.014349 0.004605 0.004719 0.015792 |
| Cr 8 0.007579 -0.004367 -0.013075 0.015731 |
| Ni 9 0.015585 0.021806 -0.022790 0.035182 |
| Fe 10 0.032977 -0.019738 -0.017793 0.042352 |
| Cr 11 -0.008964 -0.012313 -0.008257 0.017324 |
| Cr 12 -0.012192 0.008542 -0.002670 0.015124 |
| Fe 13 -0.008335 -0.011858 0.003078 0.014818 |
| Co 14 -0.023206 -0.006972 -0.000736 0.024242 |
| Cr 15 0.000376 0.002656 0.011576 0.011883 |
| Cr 16 0.021657 -0.015616 -0.007556 0.027748 |
| Co 17 0.005869 -0.018544 0.002157 0.019569 |
| Cr 18 -0.020975 0.007358 0.019928 0.029854 |
| Co 19 -0.029881 -0.014817 -0.006016 0.033891 |
| Ni 20 0.000906 0.001389 -0.014980 0.015071 |
| Fe 21 -0.018071 0.010852 -0.023523 0.031586 |
| Co 22 0.004936 0.013503 -0.011678 0.018523 |
| Fe 23 0.023228 0.002334 -0.003144 0.023555 |
| Fe 24 0.006473 -0.014343 -0.003920 0.016217 |
| Cr 25 -0.004341 -0.014584 -0.020838 0.025803 |
| Fe 26 -0.004779 -0.000062 -0.002159 0.005245 |
| Cr 27 -0.009763 -0.008287 -0.008688 0.015474 |
| Co 28 -0.017626 0.006813 0.023889 0.030460 |
| Cr 29 -0.002174 -0.011707 -0.004503 0.012730 |
| Ni 30 0.051093 0.020069 0.005695 0.055188 |
| Co 31 0.024473 -0.017051 0.003284 0.030008 |
| Co 32 0.017685 -0.028190 -0.010579 0.034919 |
| Ni 33 -0.007415 -0.010715 -0.010222 0.016562 |
| Co 34 -0.021874 -0.021782 0.013655 0.033755 |
| Cr 35 -0.009083 -0.002338 -0.013810 0.016694 |
| Cr 36 0.019238 -0.006229 -0.012027 0.023528 |
| Ni 37 0.015079 -0.000952 -0.017686 0.023261 |
| Co 38 0.019135 -0.017580 -0.007578 0.027067 |
| Cr 39 0.050671 -0.002299 -0.017129 0.053537 |
| Cr 40 -0.019723 0.017086 -0.027086 0.037611 |
| Co 41 -0.017603 -0.006689 0.016286 0.024896 |
| Ni 42 0.010051 0.002700 -0.002601 0.010727 |
| Fe 43 0.003677 0.015717 0.003136 0.016443 |
| Co 44 -0.003183 -0.004545 -0.015589 0.016547 |
| Ni 45 -0.024822 0.008305 0.001552 0.026221 |
| Cr 46 -0.028566 -0.005164 -0.008685 0.030301 |
| Ni 47 -0.022016 -0.019083 -0.024154 0.037845 |
| Fe 48 0.019725 0.002125 -0.012021 0.023197 |
| Co 49 0.026985 0.036032 0.006264 0.045451 |
| Cr 50 0.004423 -0.033964 -0.000438 0.034254 |
| Co 51 -0.003692 0.032505 -0.005827 0.033229 |
| Co 52 -0.021402 -0.027307 -0.008936 0.035827 |
| Cr 53 -0.024236 -0.008342 0.007110 0.026599 |
| Cr 54 -0.010587 0.007594 0.001862 0.013161 |
| Cr 55 -0.054205 -0.023375 0.036557 0.069433 |
| Co 56 0.013374 0.027614 -0.016100 0.034650 |
| Ni 57 0.011493 0.014377 0.004559 0.018962 |
| Ni 58 -0.008271 -0.014322 -0.012219 0.020563 |
| Co 59 -0.021133 -0.009106 0.014605 0.027255 |
| Fe 60 -0.023271 -0.020764 0.002587 0.031295 |
| Ni 61 0.008699 0.008068 -0.003327 0.012322 |
| Co 62 0.000017 -0.018715 -0.011635 0.022037 |
| Ni 63 0.011793 0.007511 -0.000720 0.014000 |
| Co 64 -0.013098 0.017202 -0.007734 0.022962 |
| Co 65 -0.031551 0.001355 0.016170 0.035479 |
| Fe 66 -0.013518 -0.011642 0.014844 0.023208 |
| Fe 67 0.016714 -0.009220 -0.002872 0.019304 |
| Co 68 0.002633 -0.013917 -0.009744 0.017191 |
| Co 69 0.018785 -0.006881 0.006322 0.020980 |
| Ni 70 0.008791 -0.004893 -0.000829 0.010095 |
| Ni 71 0.012770 0.030966 0.003108 0.033639 |
| Fe 72 -0.030158 0.000652 -0.010831 0.032050 |
| Co 73 0.004638 -0.012881 -0.003212 0.014063 |
| Co 74 0.016874 -0.015396 0.001720 0.022907 |
| Co 75 0.014079 -0.001513 0.011841 0.018458 |
| Co 76 0.020069 0.000023 0.014107 0.024531 |
| Co 77 0.013849 0.002283 0.000617 0.014050 |
| Ni 78 0.002291 0.021047 -0.012873 0.024778 |
| Ni 79 0.003032 -0.011061 -0.001176 0.011529 |
| Fe 80 0.022447 -0.028488 -0.003750 0.036462 |
| Fe 81 0.017281 -0.006979 0.008229 0.020373 |
| Ni 82 0.026778 0.008364 0.019947 0.034422 |
| Fe 83 0.004873 -0.007423 -0.009525 0.013022 |
| Cr 84 0.002111 0.031193 0.043517 0.053583 |
| Ni 85 -0.019495 0.005606 -0.000413 0.020290 |
| Ni 86 -0.001668 -0.001686 0.008518 0.008842 |
| Cr 87 0.015413 -0.006361 -0.009885 0.019384 |
| Fe 88 0.016629 -0.008062 -0.005173 0.019190 |
| Ni 89 0.027530 0.056168 0.040207 0.074360 |
| Ni 90 0.027512 -0.062211 -0.050952 0.084989 |
| Cr 91 0.038786 0.019889 -0.004987 0.043873 |
| Cr 92 0.018561 0.048452 0.037006 0.063731 |
| Cr 93 0.019861 -0.043631 0.010340 0.049041 |
| Ni 94 0.006474 -0.002138 0.015331 0.016778 |
| Co 95 0.011108 -0.007685 -0.003624 0.013985 |
| Co 96 0.015106 -0.007928 -0.004823 0.017729 |
| Fe 97 -0.001631 0.012304 0.008069 0.014804 |
| Fe 98 0.015993 0.021458 0.010495 0.028747 |
| Ni 99 0.011843 0.004711 -0.039776 0.041768 |
| Cr 100 0.031004 0.013784 -0.012607 0.036197 |
| Fe 101 0.003563 -0.007078 0.004972 0.009355 |
| Ni 102 0.011281 0.008593 0.025337 0.029036 |
| Fe 103 0.011615 -0.027364 0.013206 0.032528 |
| Co 104 0.002943 -0.012803 0.024206 0.027541 |
| Ni 105 0.012802 -0.012706 -0.001752 0.018122 |
| Ni 106 0.019777 0.022567 0.041244 0.051004 |
| Cr 107 0.004258 -0.013342 0.020897 0.025156 |
| Fe 108 0.003935 -0.003579 0.011016 0.012233 |
| Cr 109 0.018563 -0.007221 -0.045177 0.049373 |
| Fe 110 0.036914 0.032276 0.012909 0.050705 |
| Fe 111 0.027107 -0.011203 0.011620 0.031549 |
| Fe 112 0.007002 0.020026 0.001086 0.021243 |
| Cr 113 -0.003027 -0.013399 -0.055184 0.056868 |
| Cr 114 0.006957 0.007690 0.014358 0.017711 |
| Cr 115 0.013519 -0.026547 0.006653 0.030524 |
| Cr 116 0.011561 0.011170 0.033525 0.037180 |
| Ni 117 0.009874 0.015496 0.014604 0.023471 |
| Fe 118 0.001474 -0.011277 -0.015654 0.019349 |
| Cr 119 0.016579 -0.051280 -0.013072 0.055456 |
| Fe 120 -0.007243 0.023249 0.012464 0.027356 |
| Cr 121 -0.012290 -0.007677 -0.011430 0.018456 |
| Cr 122 0.010943 0.003589 -0.004335 0.012305 |
| Fe 123 0.011511 0.020955 0.004381 0.024307 |
| Ni 124 -0.015706 -0.061298 -0.055144 0.083935 |
| Fe 125 -0.010146 0.049943 0.034620 0.061610 |
| Fe 126 -0.003306 0.003962 -0.004481 0.006835 |
| Ni 127 0.002054 0.011199 0.001092 0.011438 |
| Fe 128 -0.009986 0.004778 -0.004435 0.011925 |
| Cr 129 -0.001516 -0.004515 -0.016203 0.016889 |
| Co 130 -0.018364 0.006759 -0.002597 0.019740 |
| Co 131 -0.026171 -0.007472 -0.007281 0.028174 |
| Ni 132 0.001554 -0.002699 -0.001610 0.003506 |
| Fe 133 0.013646 0.013311 0.006231 0.020055 |
| Ni 134 -0.021393 -0.003264 -0.007118 0.022781 |
| Co 135 -0.011853 0.001192 0.007678 0.014173 |
| Fe 136 -0.017322 -0.007799 0.007146 0.020296 |
| Ni 137 -0.010604 0.000521 -0.004845 0.011670 |
| Fe 138 -0.001233 -0.008047 0.006122 0.010186 |
| Co 139 0.005013 0.005008 0.002265 0.007439 |
| Co 140 -0.012592 -0.002076 -0.012373 0.017775 |
| Co 141 -0.008784 0.004821 0.005138 0.011261 |
| Ni 142 -0.011104 -0.005071 -0.002983 0.012567 |
| Cr 143 0.004695 -0.002027 -0.003316 0.006095 |
| Co 144 -0.009869 -0.000972 0.009569 0.013781 |
| Fe 145 -0.000821 -0.002407 0.009151 0.009498 |
| Cr 146 -0.011348 0.008830 0.002423 0.014581 |
| Cr 147 -0.005991 0.014628 0.010821 0.019157 |
| Co 148 -0.017196 -0.001926 0.000177 0.017304 |
| Fe 149 -0.004666 -0.006220 0.007225 0.010615 |
| Ni 150 0.004860 0.011666 0.003911 0.013229 |
| Cr 151 0.005448 0.004441 0.001240 0.007138 |
| Ni 152 -0.044664 0.003759 -0.008870 0.045691 |
| Ni 153 -0.026580 -0.018635 -0.019123 0.037675 |
| Co 154 0.002605 0.004129 -0.006192 0.007885 |
| Ni 155 0.015241 0.014777 0.008276 0.022784 |
| Fe 156 0.003137 0.001357 -0.005043 0.006092 |
| Fe 157 0.003185 0.006658 0.002352 0.007747 |
| Cr 158 -0.002761 0.006710 0.002664 0.007729 |
| Cr 159 -0.009987 -0.002663 -0.005077 0.011516 |
| Co 160 -0.001186 0.009062 -0.005359 0.010594 |
| Fe 161 0.002983 -0.003151 0.000005 0.004339 |
| Co 162 0.004067 0.005024 -0.014465 0.015843 |
| Ni 163 0.004282 0.009014 -0.002541 0.010298 |
| Ni 164 -0.011517 0.001109 0.005345 0.012746 |
| Ni 165 -0.024467 -0.004566 -0.006539 0.025734 |
| Cr 166 0.005756 -0.001184 0.013953 0.015140 |
| Fe 167 -0.010076 0.001529 0.006645 0.012166 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| OPT 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
+------------------------------------------------------------------------------+
| |
| DFT Calculation [Started Fri Jun 1 00:03:54 2018] |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.316 dE = 1.809563e-01 dH = 9.863485e-02 |
| 1 E = -289.126 dE = 1.895082e-01 dH = 7.150171e-01 |
| 2 E = -289.136 dE = 9.467460e-03 dH = 1.604806e-01 |
| 3 E = -289.125 dE = 1.091843e-02 dH = 3.818851e-02 |
| 4 E = -289.122 dE = 3.125053e-03 dH = 1.134367e-02 |
| 5 E = -289.12 dE = 2.226711e-03 dH = 4.554295e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.001638 -0.008433 0.008358 0.011986 |
| Fe 1 -0.001402 -0.003553 0.005963 0.007081 |
| Co 2 0.011010 0.000672 0.006887 0.013004 |
| Co 3 0.014556 -0.010040 -0.009899 0.020265 |
| Ni 4 0.003424 0.008129 -0.000854 0.008862 |
| Fe 5 -0.003568 -0.016459 -0.002402 0.017011 |
| Ni 6 -0.024416 -0.023667 -0.005208 0.034400 |
| Cr 7 0.007081 -0.004763 0.005084 0.009934 |
| Cr 8 0.013452 -0.001084 0.004967 0.014380 |
| Ni 9 0.017244 -0.002047 -0.018915 0.025677 |
| Fe 10 0.007923 -0.012959 -0.027165 0.031123 |
| Cr 11 -0.020724 -0.005353 -0.009543 0.023436 |
| Cr 12 -0.008482 0.006914 0.002102 0.011143 |
| Fe 13 0.002598 0.004019 0.000761 0.004845 |
| Co 14 -0.003542 -0.009194 -0.003876 0.010588 |
| Cr 15 -0.000137 -0.010238 -0.007175 0.012502 |
| Cr 16 -0.007461 -0.013103 0.003594 0.015500 |
| Co 17 -0.020134 -0.011842 -0.007931 0.024668 |
| Cr 18 -0.009208 0.027552 0.017581 0.033956 |
| Co 19 -0.011154 0.005591 -0.001141 0.012529 |
| Ni 20 0.006929 -0.002604 -0.009138 0.011760 |
| Fe 21 -0.004502 -0.016236 -0.014166 0.022013 |
| Co 22 -0.021210 -0.003932 -0.012931 0.025151 |
| Fe 23 -0.016726 -0.006597 -0.010500 0.020821 |
| Fe 24 -0.023823 0.004310 -0.007925 0.025474 |
| Cr 25 -0.007350 0.001981 -0.007055 0.010379 |
| Fe 26 0.008187 0.000007 -0.003504 0.008905 |
| Cr 27 0.008610 -0.002968 -0.002135 0.009354 |
| Co 28 -0.017992 -0.024876 0.015091 0.034209 |
| Cr 29 -0.016904 -0.018798 -0.006970 0.026224 |
| Ni 30 -0.009207 0.000048 0.003751 0.009942 |
| Co 31 0.000329 0.005349 0.006957 0.008782 |
| Co 32 0.019226 -0.012623 -0.016015 0.028026 |
| Ni 33 0.009329 -0.000101 -0.012097 0.015277 |
| Co 34 0.008610 -0.017013 0.003558 0.019397 |
| Cr 35 -0.009908 -0.006290 -0.002826 0.012072 |
| Cr 36 0.010222 -0.012953 0.000693 0.016516 |
| Ni 37 -0.002366 -0.000534 0.004305 0.004941 |
| Co 38 0.018710 -0.004123 0.002018 0.019265 |
| Cr 39 0.043450 -0.000468 0.000399 0.043455 |
| Cr 40 -0.004971 0.010026 -0.014882 0.018620 |
| Co 41 -0.005240 -0.015406 0.002668 0.016490 |
| Ni 42 0.018063 0.005856 0.014301 0.023771 |
| Fe 43 0.010546 -0.000457 0.013866 0.017426 |
| Co 44 0.005220 -0.012371 -0.006163 0.014774 |
| Ni 45 -0.007991 0.001289 -0.011906 0.014396 |
| Cr 46 -0.009394 -0.003270 0.001540 0.010065 |
| Ni 47 -0.009879 0.001153 -0.004904 0.011089 |
| Fe 48 0.003354 -0.004181 0.003689 0.006507 |
| Co 49 0.037619 0.008751 0.002682 0.038717 |
| Cr 50 0.013383 -0.007726 0.000889 0.015479 |
| Co 51 0.004422 0.002576 -0.024723 0.025247 |
| Co 52 -0.004447 -0.010508 -0.020191 0.023192 |
| Cr 53 -0.017891 0.000925 0.005032 0.018608 |
| Cr 54 0.002130 0.007171 0.004035 0.008500 |
| Cr 55 -0.006262 -0.002548 0.011114 0.013009 |
| Co 56 0.018253 -0.004430 -0.021926 0.028872 |
| Ni 57 0.011844 -0.005684 -0.021042 0.024807 |
| Ni 58 0.001634 -0.003372 -0.018157 0.018540 |
| Co 59 -0.007958 0.008085 0.000345 0.011350 |
| Fe 60 -0.012273 0.006085 -0.001507 0.013781 |
| Ni 61 0.013462 0.004744 -0.004141 0.014862 |
| Co 62 0.014356 -0.012563 -0.004143 0.019521 |
| Ni 63 0.001504 -0.011535 -0.006089 0.013130 |
| Co 64 -0.004136 0.003800 -0.002089 0.005992 |
| Co 65 -0.005178 0.006097 0.002504 0.008382 |
| Fe 66 -0.006071 0.010041 0.012262 0.016972 |
| Fe 67 0.012491 0.009353 -0.010050 0.018561 |
| Co 68 0.011554 -0.002472 -0.009599 0.015223 |
| Co 69 0.004128 -0.017088 -0.005648 0.018465 |
| Ni 70 0.002816 -0.009342 0.002476 0.010066 |
| Ni 71 -0.006534 0.006157 0.005099 0.010325 |
| Fe 72 -0.008371 0.009957 0.011484 0.017352 |
| Co 73 -0.001042 0.007452 0.005368 0.009243 |
| Co 74 0.014335 -0.001835 -0.005675 0.015526 |
| Co 75 -0.001026 0.004709 -0.003371 0.005881 |
| Co 76 -0.008158 -0.016400 0.004690 0.018908 |
| Co 77 0.006073 -0.006271 0.020322 0.022118 |
| Ni 78 0.010810 0.001856 0.017700 0.020823 |
| Ni 79 -0.001981 -0.007020 0.008345 0.011083 |
| Fe 80 0.009373 -0.020957 -0.001385 0.022999 |
| Fe 81 0.009191 -0.001966 -0.005199 0.010741 |
| Ni 82 0.000046 0.004197 0.005042 0.006560 |
| Fe 83 -0.006696 -0.014946 0.007124 0.017860 |
| Cr 84 0.012298 0.007853 0.015511 0.021296 |
| Ni 85 -0.010428 -0.009073 -0.001133 0.013870 |
| Ni 86 -0.000577 -0.010491 0.004003 0.011243 |
| Cr 87 0.005509 -0.007258 -0.001546 0.009242 |
| Fe 88 0.009703 0.008440 0.014463 0.019354 |
| Ni 89 0.016849 0.019574 0.025097 0.036012 |
| Ni 90 0.018553 -0.016511 -0.001175 0.024864 |
| Cr 91 0.046098 0.026230 0.013237 0.054665 |
| Cr 92 0.011001 0.014007 0.004757 0.018435 |
| Cr 93 0.017204 -0.010739 -0.002052 0.020384 |
| Ni 94 0.016099 0.009183 0.005683 0.019385 |
| Co 95 0.016946 0.010591 0.006535 0.021025 |
| Co 96 0.017332 0.005075 0.004771 0.018679 |
| Fe 97 0.006849 -0.000751 0.014445 0.016004 |
| Fe 98 0.020639 -0.002687 -0.014684 0.025471 |
| Ni 99 0.024486 0.003025 -0.017840 0.030446 |
| Cr 100 0.016770 0.005464 -0.003163 0.017919 |
| Fe 101 0.012519 0.019124 -0.000010 0.022857 |
| Ni 102 0.009636 0.013351 -0.001152 0.016505 |
| Fe 103 0.009301 -0.005082 -0.007892 0.013214 |
| Co 104 -0.001290 -0.019383 -0.008953 0.021390 |
| Ni 105 0.012022 -0.001403 -0.010800 0.016221 |
| Ni 106 0.024599 0.009004 0.010424 0.028193 |
| Cr 107 0.006378 -0.003872 0.006874 0.010145 |
| Fe 108 0.011811 0.013162 0.000202 0.017686 |
| Cr 109 0.006216 0.002352 -0.011348 0.013151 |
| Fe 110 0.001357 0.003172 -0.013324 0.013763 |
| Fe 111 0.004138 -0.012136 -0.008878 0.015595 |
| Fe 112 0.009587 0.002196 0.015777 0.018591 |
| Cr 113 0.011720 0.000490 -0.005407 0.012916 |
| Cr 114 0.009439 -0.001630 0.014902 0.017715 |
| Cr 115 0.012225 -0.007336 0.002598 0.014492 |
| Cr 116 0.006939 0.006495 0.008705 0.012889 |
| Ni 117 -0.002564 0.004372 0.005180 0.007247 |
| Fe 118 0.002707 -0.013263 0.002720 0.013807 |
| Cr 119 0.013120 -0.012324 0.006128 0.019015 |
| Fe 120 0.002866 -0.001599 0.028560 0.028748 |
| Cr 121 -0.005848 -0.004614 -0.000509 0.007467 |
| Cr 122 0.002256 -0.000715 -0.003732 0.004419 |
| Fe 123 -0.004929 0.001705 0.003659 0.006371 |
| Ni 124 -0.004540 -0.017750 -0.005633 0.019168 |
| Fe 125 0.003396 0.011337 0.026708 0.029213 |
| Fe 126 -0.020599 -0.015596 0.001035 0.025858 |
| Ni 127 -0.006598 -0.008318 -0.001015 0.010665 |
| Fe 128 -0.004595 -0.003173 -0.000275 0.005591 |
| Cr 129 -0.005144 0.002535 0.002189 0.006138 |
| Co 130 -0.025755 0.012144 0.017831 0.033597 |
| Co 131 -0.035604 -0.004203 0.017377 0.039840 |
| Ni 132 -0.036771 -0.004049 0.015123 0.039965 |
| Fe 133 0.003457 -0.000508 -0.012332 0.012818 |
| Ni 134 -0.001103 -0.005719 -0.011053 0.012494 |
| Co 135 0.002227 0.007123 -0.002512 0.007874 |
| Fe 136 -0.016277 0.008232 -0.003687 0.018609 |
| Ni 137 -0.035140 0.012350 -0.007682 0.038031 |
| Fe 138 -0.044906 -0.000558 -0.002307 0.044968 |
| Co 139 -0.033854 -0.006802 -0.016418 0.038235 |
| Co 140 0.002240 0.001309 -0.019495 0.019666 |
| Co 141 0.008688 0.004395 -0.008012 0.012609 |
| Ni 142 0.007466 0.011041 -0.001228 0.013385 |
| Cr 143 -0.005782 0.005250 -0.005055 0.009303 |
| Co 144 -0.018848 0.011627 -0.016646 0.027704 |
| Fe 145 -0.019539 0.000336 -0.023989 0.030941 |
| Cr 146 -0.011829 0.004553 -0.015607 0.020106 |
| Cr 147 0.008400 0.006777 0.000893 0.010830 |
| Co 148 0.006939 0.003116 0.001806 0.007818 |
| Fe 149 0.010688 0.002792 -0.007254 0.013215 |
| Ni 150 0.008736 0.021519 -0.015563 0.027957 |
| Cr 151 0.000259 0.004399 -0.007703 0.008875 |
| Ni 152 0.000372 0.000520 -0.013526 0.013541 |
| Ni 153 0.009027 0.000518 -0.012633 0.015536 |
| Co 154 0.010524 0.007854 0.016757 0.021290 |
| Ni 155 0.022401 -0.002158 0.016074 0.027656 |
| Fe 156 0.014408 0.001824 0.000208 0.014524 |
| Fe 157 0.013373 0.016437 0.000426 0.021194 |
| Cr 158 0.008718 -0.002840 -0.001405 0.009276 |
| Cr 159 0.001978 -0.000415 0.002392 0.003132 |
| Co 160 0.007101 -0.001606 0.010592 0.012852 |
| Fe 161 -0.012042 -0.011526 0.027931 0.032527 |
| Co 162 -0.003835 -0.016183 0.007734 0.018342 |
| Ni 163 0.004304 0.000367 0.006286 0.007627 |
| Ni 164 0.005150 -0.001043 0.006540 0.008390 |
| Ni 165 -0.001803 0.002959 0.012288 0.012767 |
| Cr 166 -0.003800 0.006420 0.012291 0.014378 |
| Fe 167 -0.012596 -0.004957 0.029086 0.032082 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| OPT 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.883 dE = 3.548188e-01 dH = 2.299437e-01 |
| 1 E = -288.882 dE = 1.294292e-03 dH = 1.565751e+00 |
| 2 E = -289.072 dE = 1.903446e-01 dH = 2.867019e-01 |
| 3 E = -289.085 dE = 1.264405e-02 dH = 9.149802e-02 |
| 4 E = -289.091 dE = 6.418239e-03 dH = 2.380723e-02 |
| 5 E = -289.092 dE = 1.087338e-03 dH = 1.159927e-02 |
| 6 E = -289.096 dE = 4.143529e-03 dH = 7.490006e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.417 dE = 7.527244e-01 dH = 4.672148e-01 |
| 1 E = -288.41 dE = 6.672073e-03 dH = 2.427279e+00 |
| 2 E = -288.889 dE = 4.790946e-01 dH = 6.399451e-01 |
| 3 E = -289.016 dE = 1.265730e-01 dH = 2.310981e-01 |
| 4 E = -289.018 dE = 2.339390e-03 dH = 3.449979e-02 |
| 5 E = -289.011 dE = 7.289317e-03 dH = 3.525481e-02 |
| 6 E = -289.005 dE = 6.583927e-03 dH = 1.632162e-02 |
| 7 E = -289.009 dE = 3.995169e-03 dH = 1.866751e-02 |
| 8 E = -289.013 dE = 4.455561e-03 dH = 1.106530e-02 |
| 9 E = -289.009 dE = 3.895931e-03 dH = 7.014427e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.026145 -0.003478 -0.016574 0.031151 |
| Fe 1 -0.016834 0.024267 -0.023198 0.037556 |
| Co 2 0.012386 0.008761 -0.011743 0.019185 |
| Co 3 0.011399 -0.008739 -0.017111 0.022341 |
| Ni 4 -0.004720 0.001971 -0.004643 0.006908 |
| Fe 5 -0.004098 -0.024501 0.000075 0.024842 |
| Ni 6 -0.030497 -0.026332 -0.016510 0.043544 |
| Cr 7 -0.031189 -0.005475 0.001436 0.031698 |
| Cr 8 -0.010594 0.014283 0.005905 0.018738 |
| Ni 9 0.026758 0.006292 -0.009495 0.029082 |
| Fe 10 0.016709 -0.008363 -0.008985 0.020733 |
| Cr 11 -0.010914 -0.013440 0.003633 0.017690 |
| Cr 12 -0.011686 -0.006276 0.006168 0.014628 |
| Fe 13 -0.017122 -0.015733 0.006164 0.024056 |
| Co 14 -0.039391 -0.000770 0.009424 0.040510 |
| Cr 15 -0.008368 -0.000495 -0.004892 0.009705 |
| Cr 16 -0.005994 -0.004205 0.016408 0.017967 |
| Co 17 0.022255 -0.011863 -0.003148 0.025415 |
| Cr 18 0.024869 0.022826 0.018916 0.038695 |
| Co 19 -0.013335 -0.016944 -0.000612 0.021570 |
| Ni 20 -0.028752 -0.026041 -0.007370 0.039486 |
| Fe 21 -0.011061 0.005205 0.005291 0.013320 |
| Co 22 0.002922 0.003953 0.001259 0.005074 |
| Fe 23 0.017189 0.004007 -0.001491 0.017712 |
| Fe 24 0.004283 -0.015295 -0.002739 0.016118 |
| Cr 25 -0.003625 -0.001101 -0.001590 0.004109 |
| Fe 26 -0.008937 -0.017560 -0.008855 0.021602 |
| Cr 27 -0.019540 -0.004555 -0.000951 0.020087 |
| Co 28 -0.007460 -0.000852 0.002365 0.007872 |
| Cr 29 0.004688 -0.007640 -0.008638 0.012448 |
| Ni 30 0.026651 0.008960 -0.004969 0.028552 |
| Co 31 0.021772 -0.017785 0.005828 0.028710 |
| Co 32 0.017621 -0.026001 -0.013952 0.034369 |
| Ni 33 0.000748 -0.013912 -0.006360 0.015315 |
| Co 34 -0.014428 -0.004963 0.005750 0.016305 |
| Cr 35 -0.008908 0.000687 -0.005733 0.010615 |
| Cr 36 0.024427 0.000549 -0.007978 0.025703 |
| Ni 37 0.021129 0.005551 -0.009532 0.023835 |
| Co 38 0.032504 -0.018573 -0.003528 0.037602 |
| Cr 39 0.021791 -0.008857 0.017014 0.029030 |
| Cr 40 -0.010186 -0.000277 -0.000399 0.010198 |
| Co 41 -0.010871 -0.008409 0.007448 0.015632 |
| Ni 42 0.020646 0.011533 0.004194 0.024018 |
| Fe 43 -0.006307 0.025172 -0.016600 0.030805 |
| Co 44 0.002463 -0.001216 -0.006952 0.007475 |
| Ni 45 0.001747 0.001565 -0.008891 0.009196 |
| Cr 46 0.004794 -0.007318 0.012374 0.015154 |
| Ni 47 0.000771 -0.007991 0.003960 0.008951 |
| Fe 48 -0.009689 -0.026903 -0.016296 0.032912 |
| Co 49 0.023977 0.013537 -0.001784 0.027592 |
| Cr 50 0.008199 0.025927 0.015075 0.031092 |
| Co 51 0.004371 0.006760 0.003014 0.008595 |
| Co 52 0.005069 -0.018712 0.011761 0.022675 |
| Cr 53 -0.011602 -0.010188 0.004750 0.016154 |
| Cr 54 0.005784 -0.005701 0.002599 0.008527 |
| Cr 55 0.011913 -0.010511 -0.009081 0.018299 |
| Co 56 0.023468 0.023167 0.003348 0.033146 |
| Ni 57 0.013340 0.017373 -0.004708 0.022404 |
| Ni 58 0.011504 0.009515 -0.012990 0.019790 |
| Co 59 -0.005115 -0.018418 0.002756 0.019312 |
| Fe 60 -0.016277 -0.016822 -0.005956 0.024154 |
| Ni 61 -0.007937 -0.020149 -0.017133 0.027613 |
| Co 62 -0.007126 -0.012213 0.002685 0.014392 |
| Ni 63 -0.000865 0.004366 -0.003109 0.005429 |
| Co 64 0.017750 0.020864 -0.002844 0.027541 |
| Co 65 0.006735 0.002561 0.000786 0.007248 |
| Fe 66 -0.003361 -0.011473 0.011099 0.016313 |
| Fe 67 0.011247 -0.013831 -0.004156 0.018305 |
| Co 68 0.009211 -0.021449 0.007783 0.024607 |
| Co 69 -0.001091 0.001239 0.008916 0.009068 |
| Ni 70 0.009690 0.009932 -0.000232 0.013878 |
| Ni 71 -0.004280 0.013985 -0.008659 0.016996 |
| Fe 72 -0.012975 0.003512 0.000133 0.013442 |
| Co 73 0.002181 -0.012639 0.002864 0.013142 |
| Co 74 0.016310 -0.015950 0.000927 0.022832 |
| Co 75 0.011016 -0.009296 0.012020 0.018768 |
| Co 76 -0.001263 -0.000026 0.008042 0.008140 |
| Co 77 0.012080 0.010774 -0.011707 0.019976 |
| Ni 78 0.013668 0.016500 -0.016540 0.027066 |
| Ni 79 -0.008172 -0.003829 -0.017527 0.019714 |
| Fe 80 0.013335 -0.026017 -0.011795 0.031525 |
| Fe 81 0.015273 -0.008062 -0.001078 0.017303 |
| Ni 82 -0.003175 -0.005619 0.007441 0.009849 |
| Fe 83 -0.003542 -0.009941 0.004470 0.011460 |
| Cr 84 0.008591 -0.001084 -0.009530 0.012876 |
| Ni 85 -0.009149 0.023002 0.002646 0.024896 |
| Ni 86 -0.004753 0.005609 0.010897 0.013145 |
| Cr 87 -0.006430 -0.006550 0.012595 0.015584 |
| Fe 88 -0.007007 -0.002407 0.014444 0.016233 |
| Ni 89 -0.001720 -0.024122 -0.009208 0.025877 |
| Ni 90 -0.002434 0.010775 0.004317 0.011860 |
| Cr 91 0.040793 0.048253 0.032810 0.071196 |
| Cr 92 0.003189 0.009237 0.008889 0.013210 |
| Cr 93 0.010442 0.006235 0.010257 0.015910 |
| Ni 94 -0.008502 -0.015586 -0.000361 0.017758 |
| Co 95 -0.012613 -0.008110 -0.005265 0.015893 |
| Co 96 -0.004130 -0.018498 -0.001648 0.019025 |
| Fe 97 -0.016070 -0.003376 -0.007711 0.018141 |
| Fe 98 0.011540 0.027342 0.012653 0.032263 |
| Ni 99 0.025899 0.022977 0.014047 0.037363 |
| Cr 100 -0.002095 -0.008228 0.000954 0.008544 |
| Fe 101 -0.007198 -0.008572 0.006008 0.012704 |
| Ni 102 -0.003155 -0.015115 -0.006246 0.016656 |
| Fe 103 0.010553 -0.024345 0.007609 0.027603 |
| Co 104 -0.000992 0.010392 0.011404 0.015461 |
| Ni 105 0.004827 0.019792 -0.009269 0.022382 |
| Ni 106 0.013308 0.006288 -0.013808 0.020182 |
| Cr 107 -0.005444 -0.003985 -0.001352 0.006881 |
| Fe 108 0.004343 -0.018331 0.012678 0.022708 |
| Cr 109 0.003184 -0.005297 0.019803 0.020745 |
| Fe 110 0.009760 -0.007330 0.022580 0.025668 |
| Fe 111 0.009470 0.001622 0.005351 0.010998 |
| Fe 112 0.006908 0.016960 -0.006984 0.019599 |
| Cr 113 0.011035 0.004227 0.009272 0.015020 |
| Cr 114 0.006786 -0.008686 0.007393 0.013273 |
| Cr 115 0.016294 -0.003341 -0.002161 0.016773 |
| Cr 116 0.007787 0.001147 0.000029 0.007872 |
| Ni 117 0.007945 0.000852 -0.001423 0.008117 |
| Fe 118 0.010115 0.003175 0.004429 0.011489 |
| Cr 119 0.012750 0.016828 -0.006454 0.022078 |
| Fe 120 -0.003938 0.004013 -0.022839 0.023521 |
| Cr 121 0.001902 0.001220 -0.004219 0.004786 |
| Cr 122 0.001080 -0.002573 -0.003741 0.004667 |
| Fe 123 -0.002347 -0.005213 0.009422 0.011020 |
| Ni 124 0.006269 0.005794 0.019219 0.021029 |
| Fe 125 0.011204 -0.010539 -0.011720 0.019338 |
| Fe 126 0.017171 0.018406 -0.009323 0.026843 |
| Ni 127 0.004777 0.014277 0.008167 0.017128 |
| Fe 128 -0.012324 -0.009548 0.028259 0.032274 |
| Cr 129 -0.009570 -0.000356 0.010172 0.013970 |
| Co 130 -0.011866 -0.004006 -0.000920 0.012558 |
| Co 131 0.012282 -0.017344 -0.001518 0.021306 |
| Ni 132 0.007553 -0.002701 -0.004148 0.009031 |
| Fe 133 0.021221 0.047092 0.014531 0.053658 |
| Ni 134 -0.023633 0.011734 0.018034 0.031959 |
| Co 135 -0.025002 -0.024248 0.009463 0.036092 |
| Fe 136 -0.014467 -0.026015 -0.003794 0.030008 |
| Ni 137 -0.001999 -0.009260 -0.003112 0.009972 |
| Fe 138 0.016006 -0.011745 -0.005673 0.020647 |
| Co 139 0.032495 0.013676 0.010947 0.036917 |
| Co 140 -0.008998 0.044544 -0.006191 0.045864 |
| Co 141 -0.037429 0.006463 -0.020266 0.043052 |
| Ni 142 -0.006829 -0.018466 0.006013 0.020586 |
| Cr 143 0.000687 -0.006161 0.000441 0.006215 |
| Co 144 0.016838 -0.016312 0.010387 0.025642 |
| Fe 145 0.018903 -0.000579 0.022948 0.029737 |
| Cr 146 0.000449 0.006710 -0.005084 0.008430 |
| Cr 147 -0.014551 0.011966 -0.004214 0.019305 |
| Co 148 -0.028280 0.000832 -0.007891 0.029372 |
| Fe 149 -0.012585 -0.012602 -0.000612 0.017821 |
| Ni 150 -0.003968 -0.012805 -0.001519 0.013492 |
| Cr 151 0.011027 0.001180 0.003755 0.011708 |
| Ni 152 -0.001335 0.009290 0.003643 0.010067 |
| Ni 153 0.004903 0.009429 -0.002138 0.010840 |
| Co 154 -0.004334 0.021982 -0.005139 0.022987 |
| Ni 155 0.004552 0.001026 -0.007828 0.009113 |
| Fe 156 -0.002436 -0.001130 -0.009539 0.009910 |
| Fe 157 0.006021 0.003737 -0.003077 0.007726 |
| Cr 158 0.006699 -0.003457 -0.000908 0.007593 |
| Cr 159 -0.002275 0.000022 -0.000361 0.002304 |
| Co 160 -0.005499 0.010444 -0.004525 0.012641 |
| Fe 161 0.002745 0.005416 -0.023720 0.024485 |
| Co 162 0.009291 0.012772 -0.014253 0.021274 |
| Ni 163 -0.000714 -0.002473 -0.006653 0.007134 |
| Ni 164 0.004289 0.003941 0.004345 0.007267 |
| Ni 165 -0.007719 -0.001952 0.007062 0.010643 |
| Cr 166 0.001920 0.004899 -0.001022 0.005360 |
| Fe 167 0.013527 0.004103 -0.020206 0.024660 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| OPT 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.883 dE = 1.501887e-01 dH = 3.568275e-01 |
| 1 E = -288.974 dE = 9.100095e-02 dH = 1.599987e+00 |
| 2 E = -289.078 dE = 1.038122e-01 dH = 3.394984e-01 |
| 3 E = -289.078 dE = 5.680981e-05 dH = 8.024459e-02 |
| 4 E = -289.06 dE = 1.780700e-02 dH = 2.908543e-02 |
| 5 E = -289.052 dE = 7.576689e-03 dH = 1.496246e-02 |
| 6 E = -289.055 dE = 2.339207e-03 dH = 9.016739e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -287.685 dE = 1.506619e+00 dH = 6.552438e-01 |
| 1 E = -287.467 dE = 2.183460e-01 dH = 5.271146e+00 |
| 2 E = -288.835 dE = 1.368305e+00 dH = 6.295422e-01 |
| 3 E = -288.985 dE = 1.501975e-01 dH = 1.448076e-01 |
| 4 E = -289.033 dE = 4.789723e-02 dH = 7.051438e-02 |
| 5 E = -289.025 dE = 8.383586e-03 dH = 4.393028e-02 |
| 6 E = -289.022 dE = 3.029541e-03 dH = 3.558700e-02 |
| 7 E = -289.038 dE = 1.659185e-02 dH = 2.654480e-02 |
| 8 E = -289.057 dE = 1.885093e-02 dH = 1.884693e-02 |
| 9 E = -289.045 dE = 1.211983e-02 dH = 8.842947e-03 |
| 10 E = -289.034 dE = 1.050685e-02 dH = 4.274728e-03 |
| 11 E = -289.034 dE = 5.846973e-04 dH = 4.983341e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.001337 -0.008727 -0.017697 0.019777 |
| Fe 1 -0.005184 0.008644 -0.017421 0.020127 |
| Co 2 0.003961 -0.004568 -0.003351 0.006912 |
| Co 3 -0.001676 -0.010030 -0.013963 0.017273 |
| Ni 4 -0.026102 0.005030 -0.007224 0.027547 |
| Fe 5 -0.017010 -0.005126 -0.005963 0.018740 |
| Ni 6 -0.026260 -0.007474 -0.020244 0.033989 |
| Cr 7 -0.010692 -0.002498 -0.000818 0.011011 |
| Cr 8 0.004558 0.008931 0.011351 0.015146 |
| Ni 9 0.022178 -0.010244 0.003972 0.024750 |
| Fe 10 -0.009263 -0.017725 0.000024 0.020000 |
| Cr 11 -0.024787 -0.012144 0.006936 0.028460 |
| Cr 12 -0.017572 -0.001303 0.003264 0.017920 |
| Fe 13 -0.015989 0.004178 -0.011094 0.019904 |
| Co 14 -0.013329 0.013596 0.006591 0.020149 |
| Cr 15 0.015042 -0.002516 -0.003589 0.015668 |
| Cr 16 0.003472 -0.011561 0.028809 0.031236 |
| Co 17 0.005444 -0.023640 0.010923 0.026604 |
| Cr 18 0.027792 0.021772 0.021389 0.041279 |
| Co 19 -0.025566 -0.010279 -0.001833 0.027616 |
| Ni 20 -0.029564 -0.009795 -0.007795 0.032105 |
| Fe 21 0.016673 0.014305 0.019394 0.029304 |
| Co 22 0.039522 -0.006507 0.013479 0.042262 |
| Fe 23 0.032056 -0.017701 0.002781 0.036723 |
| Fe 24 0.004416 -0.025544 0.001286 0.025955 |
| Cr 25 -0.004926 -0.003400 0.004488 0.007481 |
| Fe 26 -0.013575 -0.014205 -0.007799 0.021140 |
| Cr 27 -0.010983 0.001875 0.000745 0.011167 |
| Co 28 0.026869 0.017085 -0.011613 0.033893 |
| Cr 29 0.034598 -0.008472 -0.010254 0.037067 |
| Ni 30 0.028438 -0.005031 -0.019196 0.034678 |
| Co 31 0.016296 -0.021520 -0.005822 0.027614 |
| Co 32 0.006958 -0.024318 -0.021445 0.033161 |
| Ni 33 -0.006916 -0.003729 -0.010075 0.012777 |
| Co 34 -0.005335 0.020552 -0.002021 0.021329 |
| Cr 35 0.022243 0.005454 -0.006043 0.023686 |
| Cr 36 0.035964 -0.008919 -0.013743 0.039520 |
| Ni 37 0.012133 -0.006027 -0.011063 0.017491 |
| Co 38 0.013928 -0.018379 -0.009331 0.024877 |
| Cr 39 -0.003898 -0.011951 0.020920 0.024406 |
| Cr 40 -0.013433 0.001253 0.000331 0.013495 |
| Co 41 -0.003893 0.012576 -0.002314 0.013367 |
| Ni 42 0.009896 0.010665 0.002059 0.014694 |
| Fe 43 -0.010999 0.003196 -0.005367 0.012649 |
| Co 44 0.001529 -0.016415 0.000379 0.016490 |
| Ni 45 0.004181 -0.000410 -0.013486 0.014125 |
| Cr 46 0.006317 -0.004777 0.012430 0.014739 |
| Ni 47 -0.002536 0.005488 0.002540 0.006557 |
| Fe 48 -0.023062 -0.008698 -0.018983 0.031110 |
| Co 49 0.018002 0.010489 0.007323 0.022084 |
| Cr 50 0.010643 0.020921 0.020563 0.031206 |
| Co 51 -0.005649 -0.024800 0.017462 0.030853 |
| Co 52 -0.004769 -0.017075 0.009445 0.020088 |
| Cr 53 -0.015111 -0.008240 0.005017 0.017928 |
| Cr 54 0.005439 -0.002559 0.001460 0.006185 |
| Cr 55 0.018430 0.003168 -0.017063 0.025315 |
| Co 56 0.013826 0.022001 0.014616 0.029813 |
| Ni 57 -0.003723 -0.000814 0.011356 0.011978 |
| Ni 58 -0.001262 -0.011480 0.001548 0.011652 |
| Co 59 -0.014359 -0.019926 0.014695 0.028621 |
| Fe 60 -0.013023 -0.019397 0.003262 0.023589 |
| Ni 61 -0.004006 -0.015268 -0.014958 0.021746 |
| Co 62 -0.006209 0.004306 0.001076 0.007632 |
| Ni 63 -0.010779 0.009183 0.000698 0.014177 |
| Co 64 0.004774 -0.002403 -0.002421 0.005867 |
| Co 65 -0.003558 -0.012409 0.001764 0.013029 |
| Fe 66 -0.007762 -0.014140 0.008294 0.018138 |
| Fe 67 0.010249 -0.012826 -0.009865 0.019153 |
| Co 68 0.007844 -0.012013 -0.000322 0.014350 |
| Co 69 -0.009765 0.020668 0.003361 0.023105 |
| Ni 70 0.003683 0.009462 -0.008726 0.013388 |
| Ni 71 -0.013163 -0.004308 -0.017369 0.022215 |
| Fe 72 -0.014568 -0.007549 -0.011290 0.019917 |
| Co 73 0.001908 -0.011519 -0.005771 0.013025 |
| Co 74 0.015296 -0.014483 -0.008606 0.022755 |
| Co 75 0.003858 0.002695 0.007409 0.008777 |
| Co 76 -0.009464 0.023921 0.000472 0.025729 |
| Co 77 0.002986 0.005397 -0.019018 0.019993 |
| Ni 78 0.009806 -0.001460 -0.013497 0.016747 |
| Ni 79 -0.007145 -0.013197 -0.016212 0.022091 |
| Fe 80 0.012629 -0.020891 -0.011238 0.026874 |
| Fe 81 0.010995 -0.001332 -0.003977 0.011768 |
| Ni 82 -0.010079 0.004592 0.002303 0.011312 |
| Fe 83 -0.013328 0.007854 -0.002928 0.015744 |
| Cr 84 0.005142 -0.006180 -0.009993 0.012826 |
| Ni 85 -0.012234 0.007946 0.006992 0.016177 |
| Ni 86 -0.006365 -0.005060 0.005164 0.009633 |
| Cr 87 -0.002883 -0.004995 0.006915 0.009004 |
| Fe 88 0.002187 0.006332 0.009108 0.011306 |
| Ni 89 0.001305 -0.022422 -0.017305 0.028353 |
| Ni 90 -0.005723 0.026577 0.014305 0.030721 |
| Cr 91 0.029924 0.046496 0.033958 0.064888 |
| Cr 92 -0.002710 -0.001323 0.005947 0.006668 |
| Cr 93 0.001149 0.009714 0.006199 0.011580 |
| Ni 94 -0.008038 -0.006104 0.005526 0.011507 |
| Co 95 -0.005811 -0.002728 0.003324 0.007229 |
| Co 96 0.005136 -0.005649 0.004311 0.008768 |
| Fe 97 -0.011589 0.000521 -0.002456 0.011858 |
| Fe 98 -0.009985 0.016111 0.020174 0.027681 |
| Ni 99 -0.002946 0.001584 0.024547 0.024773 |
| Cr 100 -0.016800 -0.009722 0.008587 0.021225 |
| Fe 101 -0.006462 -0.002695 0.017989 0.019304 |
| Ni 102 0.001572 -0.014208 -0.007446 0.016118 |
| Fe 103 0.017740 -0.014628 0.001108 0.023020 |
| Co 104 -0.005138 0.013312 0.006172 0.015547 |
| Ni 105 -0.015647 0.007897 -0.008933 0.019672 |
| Ni 106 -0.012353 -0.010545 -0.011852 0.020106 |
| Cr 107 -0.012900 -0.002260 -0.004626 0.013889 |
| Fe 108 0.005743 -0.012474 0.002605 0.013978 |
| Cr 109 0.005133 -0.004906 0.023464 0.024514 |
| Fe 110 0.009027 -0.002454 0.011376 0.014729 |
| Fe 111 -0.003091 0.018875 0.001401 0.019178 |
| Fe 112 -0.014489 0.003292 -0.017805 0.023190 |
| Cr 113 0.002479 0.005016 0.013754 0.014848 |
| Cr 114 0.005071 -0.009293 0.004159 0.011375 |
| Cr 115 0.019334 -0.000390 -0.004564 0.019869 |
| Cr 116 0.012399 0.002997 -0.004431 0.013504 |
| Ni 117 0.008228 0.009106 -0.004722 0.013149 |
| Fe 118 -0.000797 0.016459 -0.003229 0.016792 |
| Cr 119 0.004431 0.020054 0.000041 0.020538 |
| Fe 120 -0.012084 -0.010574 -0.015105 0.022045 |
| Cr 121 0.004982 0.002640 -0.002121 0.006024 |
| Cr 122 0.007658 -0.003362 -0.004508 0.009501 |
| Fe 123 0.008392 -0.002269 0.009664 0.012999 |
| Ni 124 0.013663 0.023032 0.026067 0.037372 |
| Fe 125 0.006344 -0.013010 -0.020272 0.024909 |
| Fe 126 0.014945 0.002703 -0.001006 0.015221 |
| Ni 127 0.008625 -0.000649 0.004543 0.009770 |
| Fe 128 0.011786 -0.008893 0.015457 0.021376 |
| Cr 129 0.006287 0.007389 0.008374 0.012816 |
| Co 130 -0.004729 0.005086 0.003617 0.007831 |
| Co 131 0.011346 -0.011029 0.008895 0.018152 |
| Ni 132 -0.004725 -0.009373 0.003355 0.011020 |
| Fe 133 0.018016 0.029258 0.010833 0.036027 |
| Ni 134 -0.004515 -0.007207 0.006135 0.010487 |
| Co 135 0.006344 -0.009929 0.001952 0.011943 |
| Fe 136 -0.002364 -0.002190 0.000752 0.003309 |
| Ni 137 -0.002510 -0.001188 0.001228 0.003036 |
| Fe 138 0.001388 -0.009995 -0.005818 0.011648 |
| Co 139 0.016814 0.005500 0.005988 0.018676 |
| Co 140 -0.009391 0.015713 -0.000984 0.018332 |
| Co 141 -0.012875 -0.006500 -0.003527 0.014847 |
| Ni 142 0.003631 0.001979 0.013320 0.013947 |
| Cr 143 0.002707 -0.001011 -0.003231 0.004335 |
| Co 144 0.011981 -0.005955 -0.002701 0.013649 |
| Fe 145 0.013135 0.000292 0.008735 0.015777 |
| Cr 146 -0.005181 0.006057 -0.006829 0.010496 |
| Cr 147 -0.005634 0.003229 -0.005121 0.008270 |
| Co 148 -0.016020 0.000514 -0.001338 0.016084 |
| Fe 149 0.002152 -0.006817 -0.007097 0.010073 |
| Ni 150 0.005616 0.000185 -0.009618 0.011139 |
| Cr 151 0.013725 0.003368 -0.002847 0.014416 |
| Ni 152 0.008191 0.016721 0.000048 0.018619 |
| Ni 153 -0.005372 0.008520 -0.004149 0.010893 |
| Co 154 0.002399 0.015042 -0.003474 0.015623 |
| Ni 155 0.017082 -0.002637 -0.005365 0.018098 |
| Fe 156 0.011986 0.001592 -0.008151 0.014582 |
| Fe 157 0.021896 0.010678 -0.004071 0.024698 |
| Cr 158 0.013293 -0.001932 0.000342 0.013437 |
| Cr 159 -0.000690 0.001630 -0.000709 0.001907 |
| Co 160 -0.008516 -0.002263 -0.010093 0.013398 |
| Fe 161 0.005118 -0.004831 -0.005986 0.009239 |
| Co 162 0.017611 0.006528 -0.003541 0.019113 |
| Ni 163 0.010316 -0.005098 -0.004194 0.012248 |
| Ni 164 0.013524 0.009799 0.000364 0.016705 |
| Ni 165 -0.001114 0.003882 0.006618 0.007753 |
| Cr 166 0.003830 0.004610 -0.001717 0.006234 |
| Fe 167 0.013544 -0.003109 -0.003660 0.014370 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| OPT 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.831 dE = 2.515087e-01 dH = 2.770475e-01 |
| 1 E = -288.535 dE = 2.958109e-01 dH = 1.902482e+00 |
| 2 E = -288.839 dE = 3.032778e-01 dH = 2.389055e-01 |
| 3 E = -288.993 dE = 1.541730e-01 dH = 6.751141e-02 |
| 4 E = -289.013 dE = 1.998556e-02 dH = 2.860465e-02 |
| 5 E = -289.006 dE = 6.762906e-03 dH = 1.534883e-02 |
| 6 E = -289.006 dE = 4.218100e-04 dH = 7.241237e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -286.92 dE = 2.657205e+00 dH = 5.069702e-01 |
| 1 E = -288.326 dE = 1.406460e+00 dH = 2.854694e+00 |
| 2 E = -289.07 dE = 7.439036e-01 dH = 4.705093e-01 |
| 3 E = -289.094 dE = 2.412672e-02 dH = 1.019403e-01 |
| 4 E = -289.072 dE = 2.191014e-02 dH = 5.907390e-02 |
| 5 E = -289.062 dE = 1.067848e-02 dH = 3.449349e-02 |
| 6 E = -289.059 dE = 2.374804e-03 dH = 2.828110e-02 |
| 7 E = -289.06 dE = 5.186425e-04 dH = 1.878629e-02 |
| 8 E = -289.055 dE = 4.430689e-03 dH = 1.560891e-02 |
| 9 E = -289.043 dE = 1.256817e-02 dH = 7.597271e-03 |
| 10 E = -289.039 dE = 4.349387e-03 dH = 3.604482e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.011330 -0.008437 -0.006415 0.015515 |
| Fe 1 -0.015050 0.006577 -0.007049 0.017873 |
| Co 2 -0.006358 -0.004214 0.004239 0.008726 |
| Co 3 -0.000457 -0.000368 -0.002173 0.002251 |
| Ni 4 -0.009991 0.005639 -0.002697 0.011785 |
| Fe 5 -0.006847 -0.019297 -0.001750 0.020551 |
| Ni 6 -0.024352 -0.014443 -0.014464 0.031794 |
| Cr 7 -0.017840 0.000559 0.000754 0.017864 |
| Cr 8 -0.001469 0.007720 0.007801 0.011073 |
| Ni 9 0.019149 -0.004789 0.006236 0.020700 |
| Fe 10 0.006543 -0.009426 -0.000750 0.011499 |
| Cr 11 -0.017672 -0.015421 0.008088 0.024809 |
| Cr 12 -0.017386 -0.004494 0.001474 0.018018 |
| Fe 13 -0.017738 -0.002663 -0.006362 0.019031 |
| Co 14 -0.002527 0.009575 0.002126 0.010129 |
| Cr 15 0.004044 -0.000443 -0.002124 0.004589 |
| Cr 16 -0.012107 -0.008664 0.024677 0.028820 |
| Co 17 0.017497 -0.009659 -0.002203 0.020107 |
| Cr 18 0.035046 0.018301 0.018637 0.043709 |
| Co 19 -0.022665 -0.010542 -0.003169 0.025196 |
| Ni 20 -0.026585 -0.008332 -0.001429 0.027896 |
| Fe 21 0.008637 0.005791 0.005855 0.011934 |
| Co 22 0.021337 -0.003343 -0.004295 0.022020 |
| Fe 23 0.018097 -0.008477 -0.006369 0.020974 |
| Fe 24 -0.002418 -0.012753 -0.016011 0.020612 |
| Cr 25 -0.013568 -0.003169 0.003828 0.014450 |
| Fe 26 -0.010254 -0.006506 -0.008593 0.014876 |
| Cr 27 -0.013055 -0.000761 0.001193 0.013131 |
| Co 28 0.004581 0.000474 -0.011871 0.012733 |
| Cr 29 0.004092 -0.009743 -0.013772 0.017359 |
| Ni 30 0.002884 -0.005822 -0.013321 0.014821 |
| Co 31 -0.001265 -0.010669 -0.011545 0.015771 |
| Co 32 -0.000475 -0.010037 -0.016704 0.019493 |
| Ni 33 0.005576 0.000708 -0.005131 0.007611 |
| Co 34 -0.001494 0.006217 -0.004701 0.007936 |
| Cr 35 -0.006340 0.000093 -0.005033 0.008096 |
| Cr 36 0.015829 -0.005472 -0.006216 0.017865 |
| Ni 37 -0.004917 -0.008932 -0.005568 0.011617 |
| Co 38 -0.000820 -0.010679 -0.001809 0.010862 |
| Cr 39 -0.019298 -0.012560 0.025316 0.034221 |
| Cr 40 -0.011339 -0.003963 0.002585 0.012287 |
| Co 41 -0.005709 -0.002827 0.000998 0.006448 |
| Ni 42 0.007976 0.008957 0.005268 0.013099 |
| Fe 43 -0.004578 0.004070 0.000874 0.006188 |
| Co 44 0.013743 -0.006290 0.009076 0.017629 |
| Ni 45 0.008122 0.002781 -0.006042 0.010497 |
| Cr 46 0.010096 -0.007221 0.012349 0.017509 |
| Ni 47 0.007839 -0.006593 0.000007 0.010243 |
| Fe 48 -0.023014 -0.015958 -0.014845 0.031697 |
| Co 49 0.016721 0.011017 0.021416 0.029319 |
| Cr 50 0.013096 0.017405 0.019586 0.029292 |
| Co 51 0.005051 -0.009261 0.017782 0.020676 |
| Co 52 0.008999 -0.015060 0.008210 0.019370 |
| Cr 53 -0.003955 -0.014274 -0.001497 0.014887 |
| Cr 54 0.005385 -0.006848 -0.000261 0.008715 |
| Cr 55 0.017116 0.001428 -0.014933 0.022759 |
| Co 56 0.020650 0.011781 0.006290 0.024592 |
| Ni 57 0.012320 0.008670 0.001723 0.015164 |
| Ni 58 0.012313 -0.004050 -0.012183 0.017789 |
| Co 59 -0.003252 -0.019985 -0.001578 0.020309 |
| Fe 60 -0.008081 -0.019632 -0.002963 0.021436 |
| Ni 61 -0.005326 -0.013116 -0.009667 0.017142 |
| Co 62 -0.003531 0.006266 0.009475 0.011895 |
| Ni 63 0.003543 0.003957 -0.004510 0.006968 |
| Co 64 0.021644 0.005832 -0.014496 0.026694 |
| Co 65 0.016100 -0.002182 -0.013396 0.021058 |
| Fe 66 -0.000988 -0.010374 -0.002919 0.010822 |
| Fe 67 0.012615 -0.005143 -0.011377 0.017749 |
| Co 68 0.010857 -0.005056 0.004567 0.012818 |
| Co 69 0.000553 0.008763 0.001603 0.008926 |
| Ni 70 0.014840 0.003806 -0.007491 0.017054 |
| Ni 71 -0.000823 0.001891 -0.014226 0.014374 |
| Fe 72 0.005975 -0.000941 -0.008751 0.010638 |
| Co 73 0.013581 -0.005302 -0.003161 0.014918 |
| Co 74 0.018176 -0.001720 -0.001192 0.018296 |
| Co 75 0.014546 0.002831 0.008380 0.017024 |
| Co 76 0.005575 0.005364 0.000049 0.007736 |
| Co 77 0.009427 0.001714 -0.007166 0.011965 |
| Ni 78 0.014517 -0.001322 -0.011048 0.018290 |
| Ni 79 0.003980 -0.010016 -0.012233 0.016303 |
| Fe 80 0.021563 -0.004794 -0.000750 0.022102 |
| Fe 81 0.019338 0.006090 0.004179 0.020700 |
| Ni 82 0.003626 -0.005294 -0.000075 0.006417 |
| Fe 83 -0.002895 -0.008523 0.000972 0.009054 |
| Cr 84 0.007267 -0.002083 -0.008358 0.011270 |
| Ni 85 -0.001694 0.010416 0.011758 0.015799 |
| Ni 86 0.000878 0.006394 0.011242 0.012963 |
| Cr 87 -0.002059 -0.003510 0.011369 0.012076 |
| Fe 88 0.003545 -0.006595 0.004706 0.008844 |
| Ni 89 -0.002119 -0.036575 -0.025816 0.044819 |
| Ni 90 -0.007367 0.030307 0.013630 0.034038 |
| Cr 91 0.024089 0.043755 0.028850 0.057681 |
| Cr 92 0.000123 0.001359 0.005051 0.005232 |
| Cr 93 -0.001002 0.015367 0.004111 0.015939 |
| Ni 94 -0.002494 -0.012542 -0.003237 0.013191 |
| Co 95 -0.010268 -0.018027 -0.003825 0.021096 |
| Co 96 -0.000892 -0.006530 0.005821 0.008793 |
| Fe 97 -0.010076 0.007205 0.010682 0.016357 |
| Fe 98 0.006356 0.015569 0.014757 0.022373 |
| Ni 99 0.007899 0.008213 0.018906 0.022075 |
| Cr 100 -0.017618 -0.000706 0.003951 0.018069 |
| Fe 101 -0.002330 -0.010631 0.002253 0.011114 |
| Ni 102 -0.001197 -0.019104 -0.006652 0.020264 |
| Fe 103 0.015681 -0.004462 0.010316 0.019293 |
| Co 104 -0.002219 0.007903 0.012596 0.015034 |
| Ni 105 -0.002062 0.008034 -0.011460 0.014146 |
| Ni 106 -0.002154 -0.010667 -0.020290 0.023024 |
| Cr 107 -0.011952 0.001361 -0.007336 0.014090 |
| Fe 108 0.015063 -0.012482 0.000969 0.019587 |
| Cr 109 0.006393 -0.004154 0.026205 0.027291 |
| Fe 110 0.013307 0.007445 0.015759 0.021928 |
| Fe 111 0.008989 0.004814 0.001349 0.010286 |
| Fe 112 0.000941 0.002391 -0.019991 0.020155 |
| Cr 113 0.001614 0.005297 0.014519 0.015539 |
| Cr 114 0.010412 -0.006127 0.003421 0.012556 |
| Cr 115 0.026399 0.002623 -0.001694 0.026583 |
| Cr 116 0.011960 0.006508 -0.001743 0.013727 |
| Ni 117 0.007531 0.001121 -0.006944 0.010305 |
| Fe 118 0.008196 0.000712 -0.005059 0.009658 |
| Cr 119 0.007420 0.022338 0.002215 0.023643 |
| Fe 120 -0.001313 -0.008139 -0.007900 0.011419 |
| Cr 121 0.012685 0.004371 0.001056 0.013458 |
| Cr 122 0.014017 0.000957 0.003064 0.014380 |
| Fe 123 0.014225 0.002612 0.012401 0.019051 |
| Ni 124 0.013767 0.011949 0.026145 0.031872 |
| Fe 125 0.011780 -0.023398 -0.023359 0.035098 |
| Fe 126 0.012751 0.009895 0.006789 0.017510 |
| Ni 127 -0.002197 0.003020 0.007418 0.008305 |
| Fe 128 -0.010707 -0.000411 0.015285 0.018666 |
| Cr 129 -0.018231 0.004231 0.005836 0.019604 |
| Co 130 -0.011541 -0.009804 -0.006580 0.016510 |
| Co 131 0.021418 -0.012173 0.003218 0.024845 |
| Ni 132 0.002386 -0.003952 0.006703 0.008139 |
| Fe 133 0.008524 0.033028 0.012969 0.036493 |
| Ni 134 -0.013258 -0.000276 0.003754 0.013782 |
| Co 135 -0.017633 -0.001519 -0.004253 0.018202 |
| Fe 136 -0.018056 -0.018407 -0.007021 0.026723 |
| Ni 137 0.006841 -0.012729 0.002330 0.014638 |
| Fe 138 0.005512 -0.003394 0.002590 0.006972 |
| Co 139 0.010450 0.010404 0.011101 0.018457 |
| Co 140 -0.016123 0.014180 -0.006321 0.022383 |
| Co 141 -0.019251 -0.001107 -0.015056 0.024464 |
| Ni 142 -0.004655 0.000739 -0.004085 0.006237 |
| Cr 143 -0.001949 -0.003749 -0.004102 0.005889 |
| Co 144 0.013188 -0.004922 0.006478 0.015496 |
| Fe 145 0.001984 0.006915 0.017833 0.019230 |
| Cr 146 -0.018211 0.005073 -0.004719 0.019484 |
| Cr 147 -0.010018 0.002764 -0.007151 0.012615 |
| Co 148 -0.013415 -0.000189 -0.010079 0.016780 |
| Fe 149 0.002011 -0.001291 -0.009182 0.009488 |
| Ni 150 0.014204 0.006192 -0.002046 0.015629 |
| Cr 151 0.001893 0.007549 0.000308 0.007789 |
| Ni 152 -0.012890 0.014151 0.001294 0.019185 |
| Ni 153 -0.011528 0.000361 -0.011135 0.016032 |
| Co 154 0.008622 0.011454 -0.005875 0.015494 |
| Ni 155 0.020145 -0.000661 -0.006613 0.021213 |
| Fe 156 0.001960 0.007816 -0.007033 0.010696 |
| Fe 157 0.009256 0.016966 0.005887 0.020203 |
| Cr 158 -0.005660 0.001576 0.005769 0.008234 |
| Cr 159 -0.011958 -0.007512 -0.003109 0.014459 |
| Co 160 -0.003337 -0.006133 -0.015180 0.016709 |
| Fe 161 0.008179 0.000456 -0.002385 0.008532 |
| Co 162 0.013741 0.008474 0.004500 0.016759 |
| Ni 163 0.000111 0.003885 0.006194 0.007313 |
| Ni 164 -0.006554 0.012629 0.007485 0.016076 |
| Ni 165 -0.021584 -0.008742 0.003152 0.023499 |
| Cr 166 0.000315 -0.003332 -0.004303 0.005452 |
| Fe 167 0.020273 -0.001114 -0.007742 0.021730 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
| OPT 42 2.8174e-03 6144.177 5.7681e-02 0.01837 -129720.660996 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.063 dE = 5.395597e-02 dH = 1.777645e-01 |
| 1 E = -288.89 dE = 1.731323e-01 dH = 1.033455e+00 |
| 2 E = -288.997 dE = 1.068804e-01 dH = 1.815969e-01 |
| 3 E = -289.036 dE = 3.921415e-02 dH = 5.898172e-02 |
| 4 E = -289.043 dE = 6.993336e-03 dH = 1.756719e-02 |
| 5 E = -289.044 dE = 6.075168e-04 dH = 7.335640e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.112 dE = 9.151137e-01 dH = 4.851153e-01 |
| 1 E = -288.707 dE = 5.958144e-01 dH = 4.167433e+00 |
| 2 E = -289.384 dE = 6.766115e-01 dH = 4.632095e-01 |
| 3 E = -289.143 dE = 2.413119e-01 dH = 1.583901e-01 |
| 4 E = -289.093 dE = 4.970362e-02 dH = 9.300578e-02 |
| 5 E = -289.102 dE = 9.492116e-03 dH = 3.536884e-02 |
| 6 E = -289.101 dE = 1.304766e-03 dH = 3.069733e-02 |
| 7 E = -289.081 dE = 2.057468e-02 dH = 2.528709e-02 |
| 8 E = -289.062 dE = 1.804545e-02 dH = 1.209673e-02 |
| 9 E = -289.043 dE = 1.930048e-02 dH = 8.364314e-03 |
| 10 E = -289.038 dE = 5.075068e-03 dH = 4.343367e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 -0.009354 -0.015280 -0.009809 0.020426 |
| Fe 1 -0.021620 0.007811 -0.005888 0.023730 |
| Co 2 -0.012372 0.002592 -0.003101 0.013015 |
| Co 3 -0.001062 0.003921 -0.013344 0.013949 |
| Ni 4 -0.004532 0.012354 -0.014130 0.019308 |
| Fe 5 -0.000528 -0.003805 -0.018507 0.018902 |
| Ni 6 -0.010556 -0.013407 -0.021469 0.027424 |
| Cr 7 -0.020584 0.005292 0.001323 0.021295 |
| Cr 8 -0.009011 0.005324 0.001924 0.010641 |
| Ni 9 0.000111 -0.009943 0.007935 0.012721 |
| Fe 10 -0.022680 -0.005893 -0.003975 0.023768 |
| Cr 11 -0.023808 -0.010834 0.010970 0.028365 |
| Cr 12 -0.017219 -0.005574 -0.003361 0.018408 |
| Fe 13 -0.011173 -0.008316 -0.008662 0.016402 |
| Co 14 0.009499 0.006967 0.011240 0.016282 |
| Cr 15 0.001772 0.001604 0.009011 0.009323 |
| Cr 16 -0.029088 -0.010712 0.025812 0.040337 |
| Co 17 -0.007322 0.002675 0.008304 0.011390 |
| Cr 18 0.047754 0.011851 0.019372 0.052879 |
| Co 19 -0.010282 -0.012916 0.007395 0.018090 |
| Ni 20 -0.011899 -0.011728 0.012453 0.020838 |
| Fe 21 0.023445 -0.003741 0.025593 0.034909 |
| Co 22 0.022056 -0.020064 0.003308 0.029999 |
| Fe 23 0.010733 -0.015340 0.004830 0.019335 |
| Fe 24 -0.001010 -0.004029 -0.006457 0.007678 |
| Cr 25 -0.002862 -0.006879 0.012694 0.014719 |
| Fe 26 0.012341 -0.004650 0.007577 0.015209 |
| Cr 27 0.001754 -0.003648 0.010163 0.010939 |
| Co 28 0.025755 -0.016592 -0.016395 0.034748 |
| Cr 29 0.004100 -0.010515 -0.015786 0.019405 |
| Ni 30 -0.008647 -0.005528 -0.012650 0.016289 |
| Co 31 0.009296 -0.002585 -0.012314 0.015644 |
| Co 32 0.018103 0.000835 -0.003982 0.018554 |
| Ni 33 0.038544 0.003790 -0.000075 0.038730 |
| Co 34 0.029548 0.008247 -0.003815 0.030913 |
| Cr 35 0.004649 -0.007779 -0.011527 0.014663 |
| Cr 36 0.008242 -0.001667 -0.009380 0.012597 |
| Ni 37 -0.005015 -0.000944 -0.011962 0.013005 |
| Co 38 0.006497 -0.000368 -0.011922 0.013582 |
| Cr 39 -0.023581 -0.015214 0.019150 0.033974 |
| Cr 40 0.009174 -0.006997 -0.002251 0.011755 |
| Co 41 0.016188 0.000876 -0.014942 0.022048 |
| Ni 42 0.006985 -0.001813 0.000777 0.007258 |
| Fe 43 -0.004572 0.005723 -0.006045 0.009498 |
| Co 44 0.012716 -0.002750 -0.005637 0.014179 |
| Ni 45 0.002203 0.005283 -0.025636 0.026267 |
| Cr 46 0.002238 -0.000422 0.007817 0.008142 |
| Ni 47 0.008175 -0.000327 -0.000241 0.008185 |
| Fe 48 -0.019218 -0.015879 -0.012563 0.027915 |
| Co 49 0.016224 0.002117 0.038863 0.042167 |
| Cr 50 0.010495 0.007886 0.016251 0.020891 |
| Co 51 -0.004357 -0.027991 0.016923 0.032998 |
| Co 52 0.000536 0.008849 0.002143 0.009121 |
| Cr 53 0.002111 -0.007011 -0.003783 0.008241 |
| Cr 54 0.009823 -0.007208 0.002030 0.012351 |
| Cr 55 0.022276 -0.005346 -0.014965 0.027363 |
| Co 56 0.012193 -0.009754 0.014023 0.020987 |
| Ni 57 -0.000508 -0.005040 0.009522 0.010785 |
| Ni 58 0.004792 -0.011915 0.002902 0.013166 |
| Co 59 -0.008652 -0.004457 0.015466 0.018274 |
| Fe 60 0.005852 -0.007147 0.015372 0.017933 |
| Ni 61 0.006773 -0.013890 0.005980 0.016570 |
| Co 62 0.003057 -0.003774 0.023952 0.024439 |
| Ni 63 -0.003831 -0.007711 0.002759 0.009041 |
| Co 64 0.011678 -0.005739 -0.008621 0.015609 |
| Co 65 0.016151 0.004593 -0.007883 0.018550 |
| Fe 66 -0.001715 0.002475 0.005372 0.006158 |
| Fe 67 0.016594 -0.002173 -0.009178 0.019087 |
| Co 68 0.010253 -0.005746 0.009631 0.015195 |
| Co 69 -0.005117 -0.001096 0.007282 0.008968 |
| Ni 70 0.007808 -0.012292 -0.008780 0.017004 |
| Ni 71 0.000567 0.000605 -0.011984 0.012012 |
| Fe 72 0.017158 0.013895 -0.005175 0.022677 |
| Co 73 0.017288 0.003300 -0.009998 0.020242 |
| Co 74 0.004846 0.005762 -0.014709 0.016524 |
| Co 75 0.002303 0.008568 -0.003510 0.009541 |
| Co 76 -0.005081 -0.001590 -0.001173 0.005451 |
| Co 77 0.010289 -0.009006 -0.009280 0.016526 |
| Ni 78 0.013973 0.001259 -0.015387 0.020822 |
| Ni 79 0.007686 0.000049 -0.021525 0.022856 |
| Fe 80 0.021561 0.003792 -0.021241 0.030504 |
| Fe 81 0.006007 0.015845 -0.019400 0.025759 |
| Ni 82 -0.005264 0.000349 -0.014502 0.015432 |
| Fe 83 -0.008516 -0.012023 -0.009057 0.017295 |
| Cr 84 0.011003 -0.005204 -0.004482 0.012971 |
| Ni 85 0.005616 0.003909 0.004402 0.008136 |
| Ni 86 -0.001686 0.003496 -0.010620 0.011307 |
| Cr 87 -0.002794 -0.001374 0.006465 0.007175 |
| Fe 88 -0.013177 0.011453 0.002307 0.017610 |
| Ni 89 -0.008468 -0.029008 -0.023254 0.038131 |
| Ni 90 -0.007947 0.023884 0.018948 0.031506 |
| Cr 91 -0.006515 0.011419 0.006108 0.014497 |
| Cr 92 -0.001210 -0.002223 0.002437 0.003514 |
| Cr 93 -0.009438 0.020883 0.002200 0.023022 |
| Ni 94 -0.018745 0.003572 0.004015 0.019500 |
| Co 95 -0.018409 0.001771 0.011378 0.021714 |
| Co 96 0.004746 -0.001535 0.019070 0.019712 |
| Fe 97 -0.005244 -0.007794 0.022128 0.024039 |
| Fe 98 -0.001747 -0.005679 0.016920 0.017933 |
| Ni 99 -0.010965 0.002285 0.021511 0.024253 |
| Cr 100 -0.025946 0.006529 0.008708 0.028136 |
| Fe 101 -0.008853 0.004739 0.024421 0.026405 |
| Ni 102 -0.006974 -0.012791 0.000838 0.014592 |
| Fe 103 0.013810 -0.006065 0.003174 0.015414 |
| Co 104 -0.006968 -0.009046 0.014384 0.018365 |
| Ni 105 -0.010109 -0.002825 0.002052 0.010695 |
| Ni 106 -0.006430 -0.009540 -0.006013 0.012981 |
| Cr 107 -0.017047 0.011608 -0.004794 0.021174 |
| Fe 108 0.005074 0.001449 0.003451 0.006305 |
| Cr 109 0.002825 -0.006610 0.021734 0.022892 |
| Fe 110 -0.000801 0.004260 0.006720 0.007997 |
| Fe 111 -0.006682 -0.010037 -0.000286 0.012061 |
| Fe 112 0.001330 -0.006150 -0.014739 0.016026 |
| Cr 113 -0.003159 0.008873 0.018850 0.021072 |
| Cr 114 0.004657 -0.007003 -0.005257 0.009918 |
| Cr 115 0.019836 0.012194 -0.011722 0.026069 |
| Cr 116 0.005309 0.005381 -0.011104 0.013433 |
| Ni 117 -0.008954 -0.001730 -0.016908 0.019211 |
| Fe 118 -0.005446 -0.005300 -0.002499 0.007999 |
| Cr 119 0.010445 0.020714 0.004489 0.023629 |
| Fe 120 0.007112 -0.003767 -0.016743 0.018577 |
| Cr 121 0.013592 0.003202 0.000294 0.013967 |
| Cr 122 0.011794 0.000464 -0.005127 0.012869 |
| Fe 123 -0.001503 0.014983 -0.010400 0.018300 |
| Ni 124 0.006064 0.026012 0.024891 0.036510 |
| Fe 125 0.009797 -0.028429 -0.024313 0.038669 |
| Fe 126 0.021692 -0.002261 0.003539 0.022094 |
| Ni 127 0.011128 -0.008549 -0.007305 0.015820 |
| Fe 128 0.022739 0.000468 0.003957 0.023086 |
| Cr 129 0.008671 0.005526 0.005208 0.011526 |
| Co 130 0.003661 0.012403 0.005761 0.014157 |
| Co 131 0.011396 -0.006381 0.017066 0.021490 |
| Ni 132 -0.000460 -0.016436 0.006739 0.017770 |
| Fe 133 0.023610 0.012976 0.008601 0.028281 |
| Ni 134 0.020130 -0.006612 -0.000367 0.021192 |
| Co 135 0.017044 0.003272 0.003546 0.017714 |
| Fe 136 -0.000562 0.009249 0.012353 0.015442 |
| Ni 137 -0.001868 0.003392 0.015980 0.016442 |
| Fe 138 -0.018375 -0.013344 0.006983 0.023758 |
| Co 139 0.004780 -0.005822 0.008077 0.011045 |
| Co 140 0.007756 -0.003298 0.007412 0.011224 |
| Co 141 0.008157 0.000185 0.009492 0.012517 |
| Ni 142 0.001483 0.010859 0.014793 0.018411 |
| Cr 143 -0.009916 0.005510 -0.002416 0.011598 |
| Co 144 -0.011928 0.001193 -0.006499 0.013636 |
| Fe 145 -0.015331 -0.005695 0.007201 0.017869 |
| Cr 146 -0.015068 -0.000690 -0.005051 0.015907 |
| Cr 147 0.000807 0.001355 -0.000273 0.001601 |
| Co 148 -0.006830 0.007455 0.006558 0.012051 |
| Fe 149 -0.007381 0.007692 -0.000146 0.010661 |
| Ni 150 -0.003744 0.004442 -0.007808 0.009732 |
| Cr 151 -0.012060 0.006157 -0.004917 0.014406 |
| Ni 152 -0.020251 0.002124 -0.006505 0.021376 |
| Ni 153 -0.007227 -0.007439 -0.006026 0.011996 |
| Co 154 0.009334 0.002954 0.000913 0.009833 |
| Ni 155 0.011789 0.004250 -0.005489 0.013681 |
| Fe 156 -0.000993 0.006747 -0.016628 0.017972 |
| Fe 157 0.008844 0.012091 -0.016490 0.022278 |
| Cr 158 -0.002027 0.006881 -0.003392 0.007935 |
| Cr 159 -0.007985 -0.008652 -0.004793 0.012712 |
| Co 160 -0.005620 -0.003785 -0.008277 0.010697 |
| Fe 161 0.006466 0.002883 -0.005014 0.008676 |
| Co 162 0.011971 0.004448 -0.008782 0.015499 |
| Ni 163 0.008773 0.000345 -0.013372 0.015997 |
| Ni 164 0.008156 0.008941 -0.008829 0.014980 |
| Ni 165 -0.004947 0.009241 -0.003029 0.010910 |
| Cr 166 0.003610 -0.000571 -0.003838 0.005300 |
| Fe 167 0.016620 -0.001814 -0.001509 0.016786 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
| 42 2.8174e-03 6144.177 5.7681e-02 0.01837 -129720.660996 |
| OPT 43 5.2488e-03 6144.214 5.2879e-02 0.01800 -129720.661465 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.971 dE = 3.385570e-02 dH = 2.303724e-01 |
| 1 E = -288.779 dE = 1.922173e-01 dH = 1.405815e+00 |
| 2 E = -288.95 dE = 1.713886e-01 dH = 2.046185e-01 |
| 3 E = -288.99 dE = 3.995870e-02 dH = 5.865551e-02 |
| 4 E = -289.007 dE = 1.622290e-02 dH = 1.584993e-02 |
| 5 E = -289.007 dE = 7.584148e-04 dH = 6.748174e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.052 dE = 6.376680e-02 dH = 5.049059e-01 |
| 1 E = -288.329 dE = 7.227271e-01 dH = 4.892178e+00 |
| 2 E = -289.288 dE = 9.588386e-01 dH = 5.705731e-01 |
| 3 E = -289.21 dE = 7.818209e-02 dH = 2.237125e-01 |
| 4 E = -289.158 dE = 5.252210e-02 dH = 1.324836e-01 |
| 5 E = -289.136 dE = 2.117472e-02 dH = 9.053576e-02 |
| 6 E = -289.103 dE = 3.317108e-02 dH = 7.107293e-02 |
| 7 E = -289.09 dE = 1.354398e-02 dH = 5.073330e-02 |
| 8 E = -289.065 dE = 2.455604e-02 dH = 3.621220e-02 |
| 9 E = -289.051 dE = 1.365708e-02 dH = 1.318933e-02 |
| 10 E = -289.036 dE = 1.517646e-02 dH = 5.272950e-03 |
| 11 E = -289.023 dE = 1.343143e-02 dH = 3.683888e-03 |
| 12 E = -289.014 dE = 8.844239e-03 dH = 1.192220e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.018549 -0.008213 0.005314 0.020970 |
| Fe 1 0.001806 -0.000860 -0.002903 0.003525 |
| Co 2 -0.006555 -0.005286 -0.004039 0.009340 |
| Co 3 0.005334 -0.003997 -0.005298 0.008515 |
| Ni 4 -0.003761 0.003764 0.002541 0.005896 |
| Fe 5 -0.006209 -0.010992 0.005827 0.013905 |
| Ni 6 -0.001223 0.000871 -0.001526 0.002141 |
| Cr 7 0.003361 0.008475 -0.002231 0.009386 |
| Cr 8 0.005385 -0.001440 -0.004387 0.007094 |
| Ni 9 0.004518 -0.008001 0.007464 0.011838 |
| Fe 10 -0.008858 -0.007358 0.004961 0.012539 |
| Cr 11 -0.015141 -0.011829 0.018598 0.026741 |
| Cr 12 -0.007217 -0.004548 -0.000166 0.008532 |
| Fe 13 0.002310 -0.000516 -0.011902 0.012135 |
| Co 14 0.022836 0.002273 -0.015335 0.027601 |
| Cr 15 -0.002383 0.002456 0.003651 0.005004 |
| Cr 16 -0.031574 -0.002768 0.021306 0.038191 |
| Co 17 0.009374 0.007758 0.007094 0.014085 |
| Cr 18 0.063159 0.008219 0.014639 0.065353 |
| Co 19 0.002381 -0.004256 0.000298 0.004886 |
| Ni 20 -0.000706 -0.007772 -0.001836 0.008017 |
| Fe 21 0.001105 0.005552 -0.008172 0.009941 |
| Co 22 0.010242 -0.001708 -0.002864 0.010771 |
| Fe 23 0.018719 -0.002904 0.009719 0.021291 |
| Fe 24 0.007109 -0.004873 -0.007823 0.011640 |
| Cr 25 0.000750 -0.009070 0.014813 0.017386 |
| Fe 26 0.005460 -0.007291 -0.011515 0.014682 |
| Cr 27 -0.012312 -0.005583 -0.004424 0.014224 |
| Co 28 -0.002957 0.005797 -0.003577 0.007426 |
| Cr 29 0.005984 -0.001400 -0.008835 0.010762 |
| Ni 30 -0.000646 -0.008822 -0.012322 0.015168 |
| Co 31 0.011297 -0.004783 -0.016697 0.020719 |
| Co 32 0.012037 -0.006831 -0.002927 0.014147 |
| Ni 33 0.010972 -0.014441 -0.004037 0.018580 |
| Co 34 -0.012021 0.000002 -0.008367 0.014646 |
| Cr 35 -0.000430 0.001377 -0.004475 0.004702 |
| Cr 36 0.015452 -0.000736 -0.004883 0.016222 |
| Ni 37 0.003857 -0.009041 -0.008539 0.013020 |
| Co 38 0.005106 -0.006103 -0.014289 0.016355 |
| Cr 39 -0.042900 -0.024106 0.015358 0.051549 |
| Cr 40 -0.010783 -0.014683 0.005535 0.019039 |
| Co 41 -0.009273 0.004671 0.013199 0.016794 |
| Ni 42 -0.006274 -0.000174 -0.008276 0.010387 |
| Fe 43 -0.011404 -0.009062 -0.008062 0.016649 |
| Co 44 0.011154 0.000049 -0.003341 0.011643 |
| Ni 45 0.000982 -0.005307 -0.012781 0.013874 |
| Cr 46 0.002097 -0.003276 0.010865 0.011541 |
| Ni 47 0.008653 0.002184 0.011082 0.014228 |
| Fe 48 -0.019189 -0.002227 -0.005401 0.020058 |
| Co 49 0.004377 -0.002617 0.028684 0.029134 |
| Cr 50 0.009420 0.001816 0.008670 0.012931 |
| Co 51 -0.004698 -0.012994 0.015513 0.020774 |
| Co 52 -0.000554 0.002514 0.007403 0.007838 |
| Cr 53 0.007225 -0.006700 -0.002900 0.010272 |
| Cr 54 0.004844 -0.008284 0.001801 0.009764 |
| Cr 55 0.007078 -0.000729 -0.015987 0.017499 |
| Co 56 0.009913 -0.008971 -0.005609 0.014498 |
| Ni 57 0.005910 0.007205 0.002876 0.009753 |
| Ni 58 0.002562 -0.004479 -0.002423 0.005700 |
| Co 59 -0.009092 -0.007746 0.011506 0.016584 |
| Fe 60 0.005545 -0.004597 0.007122 0.010129 |
| Ni 61 -0.003169 -0.012694 -0.003805 0.013626 |
| Co 62 -0.007111 0.000632 0.001405 0.007276 |
| Ni 63 0.006510 0.005855 0.001534 0.008889 |
| Co 64 0.018058 0.007539 0.001182 0.019604 |
| Co 65 0.016868 0.001653 -0.006017 0.017985 |
| Fe 66 -0.006743 -0.004310 -0.002826 0.008487 |
| Fe 67 0.012896 -0.009685 -0.016332 0.022953 |
| Co 68 0.006627 -0.010869 -0.011054 0.016859 |
| Co 69 -0.001486 0.002143 -0.008211 0.008615 |
| Ni 70 0.013827 0.006600 0.003979 0.015830 |
| Ni 71 0.004558 0.001239 -0.004255 0.006358 |
| Fe 72 0.018738 0.002498 -0.004749 0.019491 |
| Co 73 0.017653 -0.003691 -0.009548 0.020407 |
| Co 74 0.006751 -0.010772 -0.012514 0.017839 |
| Co 75 0.012608 -0.007920 0.003675 0.015335 |
| Co 76 0.013512 0.010090 0.004519 0.017458 |
| Co 77 0.011144 0.002385 0.000541 0.011410 |
| Ni 78 0.007847 -0.007619 -0.011575 0.015925 |
| Ni 79 0.012335 -0.007194 -0.017399 0.022509 |
| Fe 80 0.020739 -0.002805 -0.012862 0.024564 |
| Fe 81 0.006974 -0.000136 -0.003277 0.007707 |
| Ni 82 0.003686 -0.004838 0.006291 0.008750 |
| Fe 83 0.001911 0.003093 0.007589 0.008415 |
| Cr 84 0.000473 -0.003843 -0.006179 0.007292 |
| Ni 85 -0.000239 0.001872 0.003375 0.003867 |
| Ni 86 -0.001547 0.010985 -0.003635 0.011674 |
| Cr 87 -0.002190 -0.001679 0.008209 0.008660 |
| Fe 88 -0.011020 0.005657 0.007617 0.014542 |
| Ni 89 -0.011535 -0.018720 -0.021767 0.030940 |
| Ni 90 -0.018354 0.016122 0.005399 0.025019 |
| Cr 91 -0.033600 -0.010626 -0.016353 0.038849 |
| Cr 92 0.001695 0.001266 0.001551 0.002624 |
| Cr 93 -0.011640 0.021269 0.000324 0.024248 |
| Ni 94 -0.018951 -0.000175 0.000781 0.018968 |
| Co 95 -0.022373 -0.005332 0.006304 0.023848 |
| Co 96 -0.006516 -0.000975 0.004527 0.007994 |
| Fe 97 -0.014998 -0.000875 0.014181 0.020659 |
| Fe 98 0.006382 0.005983 0.011611 0.014538 |
| Ni 99 -0.008751 0.010679 0.016755 0.021710 |
| Cr 100 -0.026313 0.009268 0.007733 0.028949 |
| Fe 101 -0.014889 -0.004061 0.012350 0.019766 |
| Ni 102 -0.014556 -0.016458 -0.005297 0.022601 |
| Fe 103 0.002931 -0.006034 -0.002823 0.007277 |
| Co 104 -0.005671 -0.002940 0.004138 0.007610 |
| Ni 105 -0.003151 0.004630 0.009612 0.011124 |
| Ni 106 -0.009885 -0.007471 0.000248 0.012393 |
| Cr 107 -0.020261 0.009187 -0.004353 0.022669 |
| Fe 108 -0.000527 -0.009564 0.001603 0.009712 |
| Cr 109 0.005006 -0.009756 0.019653 0.022505 |
| Fe 110 0.006674 -0.003994 0.004681 0.009078 |
| Fe 111 0.005249 0.002276 0.000283 0.005728 |
| Fe 112 0.001017 -0.002040 -0.007936 0.008257 |
| Cr 113 -0.007653 0.004228 0.013385 0.015988 |
| Cr 114 -0.002297 -0.010695 -0.009252 0.014327 |
| Cr 115 0.014037 0.011634 -0.007544 0.019731 |
| Cr 116 0.011635 0.000882 -0.006127 0.013179 |
| Ni 117 0.002869 -0.002975 -0.003366 0.005330 |
| Fe 118 0.006176 0.008989 0.011165 0.015608 |
| Cr 119 0.005686 0.014542 0.004421 0.016228 |
| Fe 120 -0.004548 -0.009194 -0.018345 0.021018 |
| Cr 121 0.009038 0.002140 0.002942 0.009743 |
| Cr 122 0.013070 -0.000869 0.001317 0.013165 |
| Fe 123 0.008058 0.004942 0.007279 0.011931 |
| Ni 124 0.008603 0.028338 0.027361 0.040320 |
| Fe 125 0.006131 -0.021023 -0.018723 0.028812 |
| Fe 126 0.021796 0.002664 0.005876 0.022730 |
| Ni 127 0.007336 -0.001301 -0.002687 0.007921 |
| Fe 128 0.010521 0.003167 0.005379 0.012234 |
| Cr 129 -0.000641 0.002098 0.002331 0.003201 |
| Co 130 -0.003084 0.008441 -0.000370 0.008994 |
| Co 131 0.008959 -0.005133 0.004101 0.011110 |
| Ni 132 -0.003864 -0.017388 -0.006760 0.019052 |
| Fe 133 0.023997 0.023119 0.009944 0.034774 |
| Ni 134 0.014414 -0.000658 -0.000676 0.014445 |
| Co 135 0.005187 0.004343 -0.000265 0.006771 |
| Fe 136 -0.008107 0.003317 0.004774 0.009976 |
| Ni 137 0.007409 -0.006215 0.009711 0.013705 |
| Fe 138 -0.002660 -0.006948 0.001351 0.007561 |
| Co 139 0.013421 0.001825 0.004887 0.014399 |
| Co 140 0.008770 0.002077 0.012664 0.015544 |
| Co 141 0.001969 0.002820 0.007551 0.008297 |
| Ni 142 -0.009126 0.000972 0.003528 0.009833 |
| Cr 143 -0.001515 0.001931 -0.005409 0.005939 |
| Co 144 -0.000607 -0.005408 -0.002390 0.005944 |
| Fe 145 -0.000590 -0.001619 0.007249 0.007451 |
| Cr 146 -0.006537 0.005233 -0.001547 0.008515 |
| Cr 147 -0.003868 -0.000437 0.001267 0.004093 |
| Co 148 -0.015266 0.001663 0.003085 0.015663 |
| Fe 149 -0.004714 -0.004626 -0.002213 0.006966 |
| Ni 150 0.011545 0.004599 -0.003905 0.013027 |
| Cr 151 0.003151 0.004016 -0.001480 0.005315 |
| Ni 152 0.002072 0.004813 0.001161 0.005367 |
| Ni 153 -0.003151 0.002698 -0.000040 0.004148 |
| Co 154 0.000231 -0.004698 -0.003158 0.005666 |
| Ni 155 0.005471 -0.001089 -0.009934 0.011393 |
| Fe 156 0.007381 0.002998 -0.012201 0.014572 |
| Fe 157 0.016684 0.009036 -0.001748 0.019055 |
| Cr 158 0.003148 0.003414 0.000857 0.004722 |
| Cr 159 -0.005295 -0.005315 -0.001424 0.007637 |
| Co 160 -0.014115 0.000769 -0.004569 0.014856 |
| Fe 161 0.001443 0.000772 -0.008739 0.008891 |
| Co 162 0.009243 0.002276 -0.006805 0.011701 |
| Ni 163 0.007723 0.005458 -0.004407 0.010433 |
| Ni 164 0.003108 0.004704 0.000434 0.005655 |
| Ni 165 -0.006812 0.005697 0.004219 0.009831 |
| Cr 166 0.001261 -0.000917 -0.003978 0.004273 |
| Fe 167 0.006822 -0.005028 -0.005161 0.009923 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
| 42 2.8174e-03 6144.177 5.7681e-02 0.01837 -129720.660996 |
| 43 5.2488e-03 6144.214 5.2879e-02 0.01800 -129720.661465 |
| OPT 44 3.6607e-03 6144.254 6.5353e-02 0.01761 -129720.663779 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.109 dE = 1.954887e-01 dH = 7.286448e-02 |
| 1 E = -288.964 dE = 1.442618e-01 dH = 5.527462e-01 |
| 2 E = -288.973 dE = 8.711083e-03 dH = 1.314750e-01 |
| 3 E = -288.981 dE = 8.229057e-03 dH = 2.656591e-02 |
| 4 E = -288.985 dE = 3.739351e-03 dH = 6.705273e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.046 dE = 8.512256e-02 dH = 4.156438e-01 |
| 1 E = -288.191 dE = 8.549283e-01 dH = 3.218487e+00 |
| 2 E = -288.929 dE = 7.383951e-01 dH = 6.577733e-01 |
| 3 E = -289.082 dE = 1.529804e-01 dH = 1.582219e-01 |
| 4 E = -289.123 dE = 4.094539e-02 dH = 6.714396e-02 |
| 5 E = -289.104 dE = 1.915753e-02 dH = 3.803952e-02 |
| 6 E = -289.086 dE = 1.767520e-02 dH = 2.868867e-02 |
| 7 E = -289.082 dE = 4.734146e-03 dH = 2.352896e-02 |
| 8 E = -289.077 dE = 4.932251e-03 dH = 1.369806e-02 |
| 9 E = -289.066 dE = 1.079663e-02 dH = 6.096695e-03 |
| 10 E = -289.049 dE = 1.705305e-02 dH = 3.696262e-03 |
| 11 E = -289.037 dE = 1.143120e-02 dH = 2.241927e-03 |
| 12 E = -289.03 dE = 7.235269e-03 dH = 1.721587e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.018343 -0.006156 0.000789 0.019364 |
| Fe 1 0.001695 0.001114 -0.001598 0.002582 |
| Co 2 -0.000724 0.000966 0.000973 0.001551 |
| Co 3 0.017152 -0.006877 0.000953 0.018504 |
| Ni 4 0.006191 0.002669 0.005978 0.009010 |
| Fe 5 0.001907 -0.012545 0.002959 0.013029 |
| Ni 6 0.006188 -0.000654 -0.004726 0.007814 |
| Cr 7 0.002179 0.010084 -0.003774 0.010985 |
| Cr 8 0.008288 0.001116 -0.005476 0.009996 |
| Ni 9 0.012556 -0.001138 0.003279 0.013027 |
| Fe 10 0.002753 -0.008491 0.001126 0.008997 |
| Cr 11 -0.005875 -0.012026 0.014695 0.019877 |
| Cr 12 -0.002688 -0.006717 -0.004304 0.008418 |
| Fe 13 0.003951 -0.002917 -0.014430 0.015243 |
| Co 14 0.016087 0.005061 -0.012901 0.021233 |
| Cr 15 -0.000091 0.004732 0.002905 0.005553 |
| Cr 16 -0.026129 -0.000082 0.011932 0.028725 |
| Co 17 0.011607 0.010854 -0.000463 0.015898 |
| Cr 18 0.058873 0.001190 0.007241 0.059329 |
| Co 19 -0.001402 -0.008839 -0.006823 0.011254 |
| Ni 20 -0.002224 -0.002809 -0.002654 0.004459 |
| Fe 21 0.000370 0.006783 -0.002659 0.007295 |
| Co 22 0.010629 -0.004176 -0.003538 0.011955 |
| Fe 23 0.016381 -0.006480 0.006448 0.018759 |
| Fe 24 -0.002393 -0.006346 -0.010752 0.012712 |
| Cr 25 -0.005139 -0.008560 0.013078 0.016453 |
| Fe 26 -0.001211 -0.005301 -0.007693 0.009421 |
| Cr 27 -0.013760 -0.004486 -0.002643 0.014712 |
| Co 28 0.003763 0.002731 -0.002195 0.005141 |
| Cr 29 0.006720 -0.002959 -0.007035 0.010169 |
| Ni 30 -0.002298 -0.010137 -0.010496 0.014772 |
| Co 31 0.003263 -0.008427 -0.014941 0.017461 |
| Co 32 0.003499 -0.002100 0.006259 0.007472 |
| Ni 33 0.009890 -0.012617 0.003369 0.016382 |
| Co 34 -0.008902 0.002262 -0.002678 0.009567 |
| Cr 35 0.005808 -0.000447 -0.004992 0.007671 |
| Cr 36 0.012371 -0.002563 -0.004500 0.013411 |
| Ni 37 0.003091 -0.009053 -0.006958 0.011829 |
| Co 38 0.003607 -0.006062 -0.004686 0.008469 |
| Cr 39 -0.038186 -0.021632 0.014168 0.046118 |
| Cr 40 -0.003572 -0.015575 0.006496 0.017250 |
| Co 41 -0.002641 0.003191 0.013339 0.013967 |
| Ni 42 -0.003610 -0.000493 -0.009892 0.010541 |
| Fe 43 -0.007573 -0.006408 -0.004496 0.010891 |
| Co 44 0.005053 0.003277 -0.001036 0.006111 |
| Ni 45 -0.004127 -0.007840 -0.007378 0.011530 |
| Cr 46 0.000054 -0.002922 0.006529 0.007154 |
| Ni 47 0.008243 -0.000104 0.007615 0.011223 |
| Fe 48 -0.006466 -0.001974 -0.007669 0.010223 |
| Co 49 0.006562 0.000529 0.019706 0.020776 |
| Cr 50 0.007335 0.003688 0.003906 0.009092 |
| Co 51 -0.008718 -0.004362 0.006200 0.011553 |
| Co 52 -0.003968 0.000835 0.002934 0.005005 |
| Cr 53 0.009829 -0.004579 -0.006640 0.012715 |
| Cr 54 0.006098 -0.007282 -0.002945 0.009944 |
| Cr 55 0.006406 -0.002219 -0.014555 0.016056 |
| Co 56 0.008019 -0.002595 -0.002831 0.008891 |
| Ni 57 0.002650 0.006816 0.002283 0.007661 |
| Ni 58 -0.000935 -0.002804 -0.007708 0.008255 |
| Co 59 -0.008058 -0.004968 0.001410 0.009571 |
| Fe 60 0.006147 -0.004489 -0.001842 0.007831 |
| Ni 61 0.001580 -0.006958 -0.008774 0.011309 |
| Co 62 -0.005334 0.000389 -0.004682 0.007108 |
| Ni 63 0.002256 0.005860 0.002110 0.006625 |
| Co 64 0.010545 0.001380 0.001585 0.010752 |
| Co 65 0.013869 -0.000163 -0.004024 0.014442 |
| Fe 66 -0.006467 -0.005333 -0.003869 0.009232 |
| Fe 67 0.010230 -0.006937 -0.015039 0.019467 |
| Co 68 0.002535 -0.007446 -0.008202 0.011364 |
| Co 69 -0.005779 0.002460 -0.002614 0.006803 |
| Ni 70 0.008854 0.002610 0.005521 0.010756 |
| Ni 71 0.004499 -0.004023 -0.001000 0.006118 |
| Fe 72 0.013230 -0.002984 -0.002679 0.013825 |
| Co 73 0.019547 -0.005454 -0.001603 0.020357 |
| Co 74 0.001939 -0.008873 -0.002344 0.009380 |
| Co 75 0.004296 -0.005933 0.007861 0.010745 |
| Co 76 0.006305 0.008969 0.007617 0.013350 |
| Co 77 0.013963 -0.001003 -0.001492 0.014078 |
| Ni 78 0.006206 -0.009696 -0.008176 0.014120 |
| Ni 79 0.011310 -0.005608 -0.007725 0.014800 |
| Fe 80 0.013612 -0.001514 -0.002420 0.013908 |
| Fe 81 -0.000761 -0.002856 0.006899 0.007505 |
| Ni 82 0.003126 -0.003880 0.010958 0.012037 |
| Fe 83 0.001524 0.003137 0.007592 0.008354 |
| Cr 84 0.000821 -0.002668 -0.003939 0.004828 |
| Ni 85 0.000590 0.001509 0.002100 0.002653 |
| Ni 86 -0.004000 0.010081 -0.001714 0.010980 |
| Cr 87 -0.003922 0.001043 0.006815 0.007932 |
| Fe 88 -0.009261 0.006248 0.009197 0.014470 |
| Ni 89 -0.008172 -0.009183 -0.011507 0.016838 |
| Ni 90 -0.013802 0.003899 -0.002292 0.014524 |
| Cr 91 -0.029666 -0.015801 -0.022526 0.040462 |
| Cr 92 0.004478 0.002441 -0.002017 0.005485 |
| Cr 93 -0.010211 0.017621 -0.001418 0.020415 |
| Ni 94 -0.016850 0.004030 -0.003515 0.017678 |
| Co 95 -0.014221 -0.001547 -0.001571 0.014390 |
| Co 96 -0.002143 -0.000627 -0.005447 0.005887 |
| Fe 97 -0.009802 -0.000055 0.008611 0.013047 |
| Fe 98 0.003540 0.006061 0.005243 0.008761 |
| Ni 99 -0.009260 0.011968 0.006368 0.016418 |
| Cr 100 -0.019659 0.008471 0.003171 0.021640 |
| Fe 101 -0.011646 -0.002861 0.001143 0.012047 |
| Ni 102 -0.007954 -0.012082 -0.010382 0.017805 |
| Fe 103 0.004150 -0.006198 -0.008525 0.011327 |
| Co 104 -0.004082 0.000265 -0.001028 0.004218 |
| Ni 105 -0.005256 0.000796 0.012801 0.013860 |
| Ni 106 -0.011377 -0.006967 0.006837 0.014990 |
| Cr 107 -0.016532 0.008160 -0.002624 0.018622 |
| Fe 108 0.003960 -0.009361 0.001863 0.010333 |
| Cr 109 0.007389 -0.007898 0.012989 0.016902 |
| Fe 110 0.003118 -0.005519 0.005433 0.008349 |
| Fe 111 -0.000004 0.003734 0.001757 0.004127 |
| Fe 112 -0.000469 -0.003687 0.000971 0.003841 |
| Cr 113 -0.006732 -0.000664 0.010368 0.012379 |
| Cr 114 -0.001526 -0.008697 -0.006114 0.010740 |
| Cr 115 0.012082 0.007889 -0.002161 0.014590 |
| Cr 116 0.009751 0.001022 -0.000659 0.009827 |
| Ni 117 0.000311 -0.001943 0.006096 0.006406 |
| Fe 118 0.001238 0.007162 0.014280 0.016023 |
| Cr 119 0.006967 0.006023 0.003514 0.009857 |
| Fe 120 -0.003270 -0.009242 -0.009517 0.013663 |
| Cr 121 0.007589 0.000216 0.004091 0.008624 |
| Cr 122 0.009678 0.000173 0.004173 0.010541 |
| Fe 123 0.002464 0.007350 0.014618 0.016547 |
| Ni 124 0.003276 0.018161 0.021062 0.028003 |
| Fe 125 0.001422 -0.014284 -0.006164 0.015622 |
| Fe 126 0.016806 0.001078 0.002844 0.017079 |
| Ni 127 0.001570 -0.000691 -0.005836 0.006083 |
| Fe 128 0.005450 0.002858 0.003759 0.007211 |
| Cr 129 -0.005147 0.006212 0.002562 0.008464 |
| Co 130 -0.012043 0.008837 0.000178 0.014939 |
| Co 131 -0.004918 -0.007194 0.001656 0.008870 |
| Ni 132 -0.008816 -0.018537 -0.009147 0.022472 |
| Fe 133 0.023207 0.020460 0.000940 0.030952 |
| Ni 134 0.013883 0.003473 -0.007942 0.016367 |
| Co 135 0.002174 0.010735 -0.006129 0.012551 |
| Fe 136 -0.012711 0.010313 -0.003285 0.016695 |
| Ni 137 0.000519 -0.004209 0.000929 0.004341 |
| Fe 138 -0.007223 -0.006665 -0.005649 0.011336 |
| Co 139 0.009124 0.000112 -0.002740 0.009527 |
| Co 140 0.015999 -0.000099 0.012072 0.020043 |
| Co 141 0.008206 0.006433 0.004478 0.011348 |
| Ni 142 -0.005589 0.004603 -0.001026 0.007312 |
| Cr 143 0.002386 0.003128 -0.007535 0.008500 |
| Co 144 0.003111 -0.004262 -0.007874 0.009479 |
| Fe 145 0.005464 -0.000914 0.000232 0.005545 |
| Cr 146 0.000290 0.004014 -0.003087 0.005072 |
| Cr 147 0.001593 -0.001290 0.005323 0.005704 |
| Co 148 -0.007746 -0.002738 0.008750 0.012003 |
| Fe 149 0.002680 -0.003911 -0.002593 0.005403 |
| Ni 150 0.013809 0.003423 -0.011176 0.018092 |
| Cr 151 0.011350 0.004254 -0.003686 0.012669 |
| Ni 152 0.009778 0.004160 0.003916 0.011325 |
| Ni 153 0.002231 0.001964 0.005514 0.006264 |
| Co 154 -0.003099 -0.012501 0.004463 0.013631 |
| Ni 155 0.003654 -0.008582 -0.004748 0.010466 |
| Fe 156 0.012623 -0.002555 -0.006914 0.014618 |
| Fe 157 0.021899 0.010562 0.002902 0.024485 |
| Cr 158 0.006748 0.005391 0.004452 0.009717 |
| Cr 159 -0.005046 -0.004828 0.003481 0.007803 |
| Co 160 -0.013573 0.004295 0.005621 0.015306 |
| Fe 161 -0.002264 -0.005887 -0.007385 0.009711 |
| Co 162 0.005826 -0.002855 -0.002746 0.007045 |
| Ni 163 0.006661 0.001544 0.003173 0.007537 |
| Ni 164 0.001245 0.006760 0.007946 0.010506 |
| Ni 165 -0.011504 0.007946 0.011977 0.018410 |
| Cr 166 -0.004165 -0.001163 0.000108 0.004326 |
| Fe 167 -0.003421 -0.005532 -0.002535 0.006981 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
| 42 2.8174e-03 6144.177 5.7681e-02 0.01837 -129720.660996 |
| 43 5.2488e-03 6144.214 5.2879e-02 0.01800 -129720.661465 |
| 44 3.6607e-03 6144.254 6.5353e-02 0.01761 -129720.663779 |
| OPT 45 1.0377e-03 6144.274 5.9329e-02 0.01801 -129720.664432 |
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.055 dE = 4.494712e-02 dH = 1.240468e-01 |
| 1 E = -288.928 dE = 1.275080e-01 dH = 9.002400e-01 |
| 2 E = -289.023 dE = 9.544865e-02 dH = 1.434735e-01 |
| 3 E = -289.071 dE = 4.752816e-02 dH = 2.627245e-02 |
| 4 E = -289.084 dE = 1.319359e-02 dH = 1.047137e-02 |
| 5 E = -289.079 dE = 4.376144e-03 dH = 3.309204e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -289.608 dE = 8.527601e-01 dH = 2.414608e-01 |
| 1 E = -289.33 dE = 2.780925e-01 dH = 1.719418e+00 |
| 2 E = -289.218 dE = 1.124334e-01 dH = 3.741343e-01 |
| 3 E = -289.035 dE = 1.822144e-01 dH = 9.075999e-02 |
| 4 E = -289.002 dE = 3.379503e-02 dH = 3.652633e-02 |
| 5 E = -289 dE = 1.231322e-03 dH = 2.097076e-02 |
| 6 E = -289.001 dE = 1.980698e-04 dH = 8.539384e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -288.452 dE = 4.676428e-01 dH = 6.401926e-01 |
| 1 E = -284.975 dE = 3.476952e+00 dH = 6.656426e+00 |
| 2 E = -288.378 dE = 3.403110e+00 dH = 5.613979e-01 |
| 3 E = -288.814 dE = 4.361982e-01 dH = 1.906465e-01 |
| 4 E = -288.871 dE = 5.657771e-02 dH = 9.798748e-02 |
| 5 E = -288.872 dE = 1.132919e-03 dH = 8.781346e-02 |
| 6 E = -288.935 dE = 6.260061e-02 dH = 6.139830e-02 |
| 7 E = -289.016 dE = 8.082488e-02 dH = 3.394764e-02 |
| 8 E = -289.037 dE = 2.162252e-02 dH = 2.367186e-02 |
| 9 E = -289.045 dE = 8.039803e-03 dH = 1.506868e-02 |
| 10 E = -289.045 dE = 1.741379e-05 dH = 7.593027e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| CPU Information |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| SCF History |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 E = -286.41 dE = 3.036480e+00 dH = 4.900991e-01 |
| 1 E = -287.103 dE = 6.933064e-01 dH = 2.845091e+00 |
| 2 E = -288.566 dE = 1.462343e+00 dH = 6.088242e-01 |
| 3 E = -288.841 dE = 2.754405e-01 dH = 1.696512e-01 |
| 4 E = -288.905 dE = 6.346565e-02 dH = 5.550252e-02 |
| 5 E = -288.904 dE = 5.065593e-04 dH = 3.561320e-02 |
| 6 E = -288.914 dE = 1.005203e-02 dH = 1.615786e-02 |
| 7 E = -288.943 dE = 2.907434e-02 dH = 1.042753e-02 |
| 8 E = -288.965 dE = 2.192589e-02 dH = 6.738226e-03 |
| 9 E = -288.979 dE = 1.393184e-02 dH = 4.803530e-03 |
| 10 E = -288.988 dE = 8.763106e-03 dH = 2.303378e-03 |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Processes 0 - 3: |=======================================================| |
| Processes 4 - 7: |=======================================================| |
| Processes 8 - 11: |=======================================================| |
| Processes 12 - 15: |=======================================================| |
| Processes 16 - 19: |=======================================================| |
| Processes 20 - 23: |=======================================================| |
| Processes 24 - 27: |=======================================================| |
| Processes 28 - 31: |=======================================================| |
| Processes 32 - 35: |=======================================================| |
| Processes 36 - 39: |=======================================================| |
| Processes 40 - 43: |=======================================================| |
| Processes 44 - 47: |=======================================================| |
| Processes 48 - 51: |=======================================================| |
| Processes 52 - 53: | | |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Fe 0 0.006477 0.005055 -0.002943 0.008727 |
| Fe 1 0.003970 0.009502 -0.001161 0.010363 |
| Co 2 0.004350 -0.001151 -0.000629 0.004543 |
| Co 3 0.015159 -0.012718 -0.002390 0.019931 |
| Ni 4 -0.003464 -0.002985 0.001322 0.004759 |
| Fe 5 -0.012159 -0.016183 0.003336 0.020515 |
| Ni 6 -0.004679 -0.000024 -0.006510 0.008017 |
| Cr 7 0.001050 0.011493 -0.001601 0.011652 |
| Cr 8 0.013748 0.002528 -0.005049 0.014863 |
| Ni 9 0.010836 -0.007743 -0.003071 0.013668 |
| Fe 10 -0.010863 -0.015394 -0.005710 0.019687 |
| Cr 11 -0.020003 -0.012238 0.008942 0.025097 |
| Cr 12 -0.017707 -0.004970 -0.005950 0.019330 |
| Fe 13 -0.005904 0.003023 -0.006623 0.009374 |
| Co 14 0.014040 0.006193 -0.013080 0.020163 |
| Cr 15 0.000868 0.003105 -0.001829 0.003707 |
| Cr 16 -0.029605 -0.003372 0.008377 0.030951 |
| Co 17 -0.008240 0.003052 -0.001416 0.008900 |
| Cr 18 0.037710 0.002295 0.008108 0.038640 |
| Co 19 -0.017169 -0.000874 -0.002854 0.017426 |
| Ni 20 -0.007669 0.006990 -0.001750 0.010523 |
| Fe 21 -0.003663 0.006222 -0.009541 0.011965 |
| Co 22 0.006660 -0.007049 -0.003769 0.010404 |
| Fe 23 0.005221 -0.015299 0.008680 0.018348 |
| Fe 24 -0.015017 -0.006508 -0.001928 0.016480 |
| Cr 25 -0.016066 -0.008413 0.013883 0.022840 |
| Fe 26 -0.012240 -0.000134 -0.004684 0.013107 |
| Cr 27 -0.016969 -0.002433 -0.004943 0.017841 |
| Co 28 -0.000028 0.004548 -0.002612 0.005245 |
| Cr 29 0.002878 -0.004118 -0.006048 0.007862 |
| Ni 30 -0.006472 -0.010928 -0.002478 0.012940 |
| Co 31 0.001269 -0.011408 -0.002687 0.011789 |
| Co 32 0.001302 -0.009133 0.013253 0.016147 |
| Ni 33 0.003536 -0.013321 0.004182 0.014403 |
| Co 34 -0.014090 0.000670 -0.003506 0.014535 |
| Cr 35 -0.002058 0.004506 -0.004033 0.006388 |
| Cr 36 0.010776 -0.001263 -0.003253 0.011327 |
| Ni 37 0.008022 -0.005699 -0.003382 0.010406 |
| Co 38 0.008400 -0.010472 -0.004543 0.014173 |
| Cr 39 -0.037596 -0.022599 0.011287 0.045295 |
| Cr 40 -0.010982 -0.014488 0.000756 0.018195 |
| Co 41 -0.011923 0.005669 0.004557 0.013966 |
| Ni 42 -0.004831 0.007199 -0.005025 0.010021 |
| Fe 43 -0.013731 -0.003838 -0.003732 0.014737 |
| Co 44 0.001716 -0.002686 -0.004723 0.005698 |
| Ni 45 0.000954 -0.008360 -0.009271 0.012520 |
| Cr 46 0.000580 -0.004438 0.005878 0.007388 |
| Ni 47 0.007536 -0.002674 0.007302 0.010829 |
| Fe 48 -0.003483 0.002859 -0.006426 0.007849 |
| Co 49 -0.002691 0.005631 0.015153 0.016388 |
| Cr 50 0.004610 0.004161 0.003325 0.007044 |
| Co 51 -0.005643 -0.012455 0.004316 0.014339 |
| Co 52 0.007836 -0.000510 -0.002751 0.008321 |
| Cr 53 0.009340 -0.003952 -0.006190 0.011881 |
| Cr 54 0.003902 -0.005409 -0.004328 0.007950 |
| Cr 55 -0.000954 -0.000817 -0.011978 0.012044 |
| Co 56 0.002571 0.002448 -0.004443 0.005687 |
| Ni 57 0.004815 0.001913 0.001154 0.005308 |
| Ni 58 0.004890 -0.007631 -0.007811 0.011965 |
| Co 59 0.003355 -0.006144 0.000248 0.007005 |
| Fe 60 0.008118 -0.008120 0.001085 0.011533 |
| Ni 61 -0.003639 -0.001262 -0.012661 0.013234 |
| Co 62 -0.015515 0.005329 -0.008804 0.018617 |
| Ni 63 0.002272 0.008016 -0.000190 0.008334 |
| Co 64 0.012457 -0.001241 0.001895 0.012661 |
| Co 65 0.017820 -0.004008 0.003064 0.018520 |
| Fe 66 -0.004308 -0.007257 0.004586 0.009605 |
| Fe 67 0.009829 -0.012549 -0.006072 0.017058 |
| Co 68 -0.002607 -0.005462 -0.005310 0.008051 |
| Co 69 -0.010201 0.005098 -0.001615 0.011518 |
| Ni 70 0.006058 0.003825 0.001760 0.007378 |
| Ni 71 0.004289 -0.001250 0.000485 0.004494 |
| Fe 72 0.009744 -0.003096 0.002652 0.010563 |
| Co 73 0.015089 -0.008237 0.003306 0.017506 |
| Co 74 -0.000635 -0.015130 0.001023 0.015178 |
| Co 75 -0.002061 -0.007001 0.006978 0.010097 |
| Co 76 0.003874 0.012159 0.004109 0.013406 |
| Co 77 0.012142 0.006223 -0.003479 0.014080 |
| Ni 78 0.001980 -0.004320 -0.006551 0.008093 |
| Ni 79 0.005544 -0.006674 -0.006255 0.010696 |
| Fe 80 0.010336 -0.007851 -0.004820 0.013846 |
| Fe 81 -0.001366 -0.009934 0.004174 0.010861 |
| Ni 82 0.002247 -0.004703 0.009610 0.010932 |
| Fe 83 0.000709 0.005093 0.003763 0.006372 |
| Cr 84 0.001118 0.000892 -0.005006 0.005207 |
| Ni 85 0.000458 0.003066 0.002257 0.003835 |
| Ni 86 0.004897 0.007326 -0.001884 0.009011 |
| Cr 87 0.002089 0.001280 0.004060 0.004742 |
| Fe 88 0.004783 -0.001763 0.007520 0.009085 |
| Ni 89 0.000450 -0.005489 -0.006967 0.008881 |
| Ni 90 -0.008814 0.004741 -0.006808 0.012104 |
| Cr 91 -0.018020 -0.006928 -0.014303 0.024027 |
| Cr 92 0.006896 0.002083 -0.000112 0.007205 |
| Cr 93 0.000039 0.012077 0.003024 0.012450 |
| Ni 94 0.000673 -0.001625 -0.000734 0.001905 |
| Co 95 -0.003378 -0.004065 -0.003359 0.006262 |
| Co 96 0.002447 -0.003789 -0.009156 0.010207 |
| Fe 97 -0.009945 0.007672 0.003166 0.012953 |
| Fe 98 0.008541 0.014727 0.004997 0.017743 |
| Ni 99 0.006440 0.012624 0.005066 0.015050 |
| Cr 100 -0.006293 0.004297 0.001955 0.007867 |
| Fe 101 0.004455 -0.011855 0.005897 0.013970 |
| Ni 102 0.001238 -0.016323 -0.005883 0.017395 |
| Fe 103 0.005950 -0.009040 -0.003365 0.011334 |
| Co 104 -0.002154 0.009166 -0.001270 0.009501 |
| Ni 105 0.002614 0.005183 0.007589 0.009555 |
| Ni 106 0.002005 -0.002634 0.004893 0.005908 |
| Cr 107 -0.006671 0.003413 -0.002438 0.007880 |
| Fe 108 0.013260 -0.014654 0.004195 0.020203 |
| Cr 109 0.010800 -0.009366 0.009944 0.017414 |
| Fe 110 0.006153 -0.006737 0.008227 0.012286 |
| Fe 111 0.005548 0.011695 0.003792 0.013488 |
| Fe 112 0.005804 0.003816 -0.001215 0.007051 |
| Cr 113 -0.003033 -0.000948 0.005789 0.006604 |
| Cr 114 0.002233 -0.006323 -0.002179 0.007051 |
| Cr 115 0.015415 -0.000305 0.000738 0.015436 |
| Cr 116 0.012256 -0.000496 0.003521 0.012762 |
| Ni 117 0.006859 -0.000951 0.010323 0.012431 |
| Fe 118 0.008134 0.010914 0.007987 0.015782 |
| Cr 119 0.008085 0.004078 0.001194 0.009134 |
| Fe 120 -0.003210 -0.004527 -0.009422 0.010934 |
| Cr 121 0.008992 0.000136 0.000661 0.009018 |
| Cr 122 0.014654 -0.000792 0.004542 0.015362 |
| Fe 123 0.016937 -0.000390 0.017359 0.024256 |
| Ni 124 0.011134 0.010630 0.012782 0.020009 |
| Fe 125 0.006712 -0.003289 -0.004106 0.008528 |
| Fe 126 0.017532 0.005239 0.000978 0.018324 |
| Ni 127 0.001816 0.004627 -0.003691 0.006191 |
| Fe 128 0.001590 0.004105 0.008701 0.009752 |
| Cr 129 -0.015272 0.007413 0.003588 0.017351 |
| Co 130 -0.007295 0.002024 -0.000837 0.007617 |
| Co 131 0.001024 -0.012377 -0.002209 0.012615 |
| Ni 132 0.000985 -0.013860 -0.009212 0.016671 |
| Fe 133 0.020228 0.029631 0.006209 0.036410 |
| Ni 134 0.003462 0.007176 0.001552 0.008117 |
| Co 135 -0.004699 0.007771 0.005346 0.010538 |
| Fe 136 -0.011061 -0.005766 -0.000829 0.012501 |
| Ni 137 0.003719 -0.010113 -0.005173 0.011953 |
| Fe 138 0.005295 -0.007333 -0.010148 0.013594 |
| Co 139 0.015548 0.005465 -0.002759 0.016710 |
| Co 140 0.010839 0.013160 0.009753 0.019642 |
| Co 141 -0.003059 0.012423 -0.000860 0.012823 |
| Ni 142 -0.013225 -0.002209 -0.006223 0.014782 |
| Cr 143 -0.001918 -0.003020 -0.007374 0.008196 |
| Co 144 0.015519 -0.015811 -0.004804 0.022670 |
| Fe 145 0.017549 0.002111 0.003485 0.018016 |
| Cr 146 0.001493 0.008178 -0.001831 0.008512 |
| Cr 147 -0.006690 0.002408 0.003475 0.007914 |
| Co 148 -0.015129 0.000366 -0.003044 0.015436 |
| Fe 149 -0.000062 -0.008809 -0.012840 0.015571 |
| Ni 150 0.015580 -0.003699 -0.011247 0.019568 |
| Cr 151 0.017115 0.000925 -0.001139 0.017178 |
| Ni 152 0.017304 0.006790 0.006265 0.019616 |
| Ni 153 0.002813 0.008048 0.005291 0.010034 |
| Co 154 -0.002173 -0.006159 -0.002028 0.006839 |
| Ni 155 0.003109 -0.009409 -0.007859 0.012648 |
| Fe 156 0.008267 -0.002095 -0.005540 0.010170 |
| Fe 157 0.022114 0.004869 0.011421 0.025361 |
| Cr 158 0.007435 0.002105 0.009947 0.012596 |
| Cr 159 -0.002757 -0.002841 0.005256 0.006580 |
| Co 160 -0.006703 0.007404 0.001774 0.010144 |
| Fe 161 0.000197 -0.002615 -0.012144 0.012424 |
| Co 162 0.006774 0.000400 -0.003995 0.007874 |
| Ni 163 0.004298 0.004867 0.003249 0.007260 |
| Ni 164 -0.000270 0.006073 0.009807 0.011538 |
| Ni 165 -0.008031 0.000102 0.015619 0.017563 |
| Cr 166 -0.001687 -0.001583 0.000362 0.002341 |
| Fe 167 0.002124 -0.004410 -0.007417 0.008886 |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| 0 0.0000e+00 5712.500 4.2063e+00 6.81676 -129690.639102 |
| 1 1.9278e-01 5764.056 2.0550e+00 5.99551 -129701.019730 |
| 2 2.0000e-01 5817.793 1.6926e+00 5.17313 -129707.096787 |
| 3 2.0000e-01 5871.740 1.3223e+00 4.35878 -129711.333470 |
| 4 2.0000e-01 5925.573 1.0381e+00 3.38893 -129714.669423 |
| 5 2.0000e-01 5979.492 7.1469e-01 2.53854 -129716.835670 |
| 6 2.0000e-01 6034.162 5.5050e-01 1.69563 -129718.418837 |
| 7 2.0000e-01 6087.474 5.1881e-01 1.00124 -129719.400218 |
| 8 8.3373e-02 6109.137 7.3753e-01 0.67705 -129719.696957 |
| 9 4.6848e-02 6121.046 3.0130e-01 0.51360 -129719.887247 |
| 10 3.0081e-02 6128.641 2.2698e-01 0.43932 -129719.969430 |
| 11 2.7546e-02 6135.267 3.0424e-01 0.22866 -129719.860362 |
| 12 4.2592e-02 6145.936 3.2746e-01 0.12360 -129719.935101 |
| 13 4.7269e-02 6157.615 2.3923e-01 0.12034 -129720.030317 |
| 14 8.5097e-02 6178.363 2.2641e-01 0.21511 -129720.062733 |
| 15 4.4677e-02 6185.451 2.7591e-01 0.33785 -129720.077490 |
| 16 1.8087e-02 6181.165 1.6766e-01 0.28534 -129720.144686 |
| 17 4.2810e-02 6169.856 1.9808e-01 0.15659 -129720.228291 |
| 18 4.1522e-02 6158.819 1.4328e-01 0.03742 -129720.293362 |
| 19 6.6085e-02 6150.444 2.4456e-01 0.07080 -129720.353715 |
| 20 6.1437e-02 6144.904 2.0366e-01 0.10087 -129720.408779 |
| 21 3.5001e-02 6145.561 1.6186e-01 0.06165 -129720.462665 |
| 22 6.0837e-02 6143.130 2.5965e-01 0.05143 -129720.511341 |
| 23 2.4029e-02 6145.414 1.7514e-01 0.03475 -129720.556297 |
| 24 1.8252e-02 6145.029 1.1849e-01 0.04190 -129720.579810 |
| 25 4.1790e-02 6141.690 1.1897e-01 0.04778 -129720.606435 |
| 26 1.0427e-02 6142.170 8.4905e-02 0.06054 -129720.618582 |
| 27 5.3933e-03 6142.674 1.1663e-01 0.03952 -129720.625635 |
| 28 3.5274e-03 6142.701 1.4431e-01 0.04629 -129720.627678 |
| 29 1.3066e-02 6142.876 1.0430e-01 0.06259 -129720.632217 |
| 30 6.0473e-03 6143.120 8.7106e-02 0.04884 -129720.632677 |
| 31 1.3526e-02 6143.443 1.2403e-01 0.03435 -129720.640908 |
| 32 1.6080e-03 6143.428 8.3291e-02 0.04062 -129720.643906 |
| 33 7.5220e-03 6143.699 5.2013e-02 0.03060 -129720.648228 |
| 34 3.6245e-03 6143.765 6.7015e-02 0.02840 -129720.650592 |
| 35 3.1179e-03 6143.801 6.8124e-02 0.03599 -129720.650489 |
| 36 9.3900e-03 6143.988 8.5668e-02 0.02678 -129720.650798 |
| 37 4.1616e-03 6144.030 9.4553e-02 0.03076 -129720.651373 |
| 38 6.7067e-03 6144.009 8.4989e-02 0.02202 -129720.656516 |
| 39 4.0201e-03 6144.070 5.4665e-02 0.02252 -129720.656713 |
| 40 4.0946e-03 6144.124 7.1196e-02 0.01857 -129720.658226 |
| 41 2.8257e-03 6144.162 6.4888e-02 0.02253 -129720.659760 |
| 42 2.8174e-03 6144.177 5.7681e-02 0.01837 -129720.660996 |
| 43 5.2488e-03 6144.214 5.2879e-02 0.01800 -129720.661465 |
| 44 3.6607e-03 6144.254 6.5353e-02 0.01761 -129720.663779 |
| 45 1.0377e-03 6144.274 5.9329e-02 0.01801 -129720.664432 |
| OPT 46 1.0046e-03 6144.293 4.5295e-02 0.03317 -129720.664241 |
+------------------------------------------------------------------------------+
| Geometry optimization converged in 46 steps. |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice |
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 = 25.000000 13.102629 13.170020 Ang
u_2 = 0.000000 17.648476 4.912774 Ang
u_3 = 0.000000 4.336564 15.133108 Ang
+----------------------------------------------------------+
| Bulk: Cartesian (Angstrom) / fractional |
+----------------------------------------------------------+
168
Bulk
Fe 1.519231e+01 2.649351e+01 2.458661e+01 0.60769 0.84843 0.82040
Fe 1.503144e+01 2.377460e+01 2.391970e+01 0.60126 0.69648 0.83126
Co 1.490120e+01 2.131979e+01 2.326923e+01 0.59605 0.55979 0.83718
Co 1.489320e+01 1.890449e+01 2.267614e+01 0.59573 0.42172 0.84309
Ni 1.485340e+01 1.638072e+01 2.200386e+01 0.59414 0.27910 0.84635
Fe 1.470007e+01 1.336742e+01 2.129418e+01 0.58800 0.10961 0.85982
Ni 1.462440e+01 1.108041e+01 2.044057e+01 0.58498 -0.01441 0.84631
Cr 1.546953e+01 2.574429e+01 2.193221e+01 0.61878 0.84276 0.63718
Cr 1.565213e+01 2.304967e+01 2.141679e+01 0.62609 0.68174 0.64904
Ni 1.508236e+01 2.046603e+01 2.084197e+01 0.60329 0.54589 0.67499
Fe 1.483287e+01 1.807856e+01 2.023201e+01 0.59331 0.41538 0.68574
Cr 1.538266e+01 1.558323e+01 1.951029e+01 0.61531 0.26184 0.66876
Cr 1.516055e+01 1.285706e+01 1.866254e+01 0.60642 0.11404 0.66845
Fe 1.467180e+01 1.039523e+01 1.792384e+01 0.58687 -0.01328 0.67798
Co 1.474712e+01 2.491447e+01 1.946623e+01 0.58988 0.85178 0.49645
Cr 1.552046e+01 2.245460e+01 1.874831e+01 0.62082 0.69521 0.47292
Cr 1.531510e+01 1.983133e+01 1.824411e+01 0.61260 0.54730 0.49477
Co 1.487188e+01 1.735836e+01 1.745721e+01 0.59488 0.41910 0.49982
Cr 1.533901e+01 1.485392e+01 1.671392e+01 0.61356 0.26727 0.48373
Co 1.467339e+01 1.219424e+01 1.601817e+01 0.58694 0.13108 0.50514
Ni 1.462510e+01 9.834714e+00 1.525422e+01 0.58500 0.00038 0.49876
Fe 1.480496e+01 2.426691e+01 1.694542e+01 0.59220 0.85505 0.32680
Co 1.479981e+01 2.168459e+01 1.630914e+01 0.59199 0.70739 0.33287
Fe 1.496835e+01 1.908626e+01 1.570595e+01 0.59873 0.55418 0.33688
Fe 1.491609e+01 1.676803e+01 1.484223e+01 0.59664 0.42787 0.32263
Cr 1.534242e+01 1.411070e+01 1.411590e+01 0.61370 0.26727 0.31193
Fe 1.467512e+01 1.165793e+01 1.345445e+01 0.58700 0.14325 0.33171
Cr 1.521077e+01 9.130457e+00 1.285631e+01 0.60843 -0.01413 0.32463
Co 1.485610e+01 2.354942e+01 1.470547e+01 0.59424 0.84922 0.17889
Cr 1.520912e+01 2.095064e+01 1.390977e+01 0.60836 0.69513 0.16405
Ni 1.505851e+01 1.841314e+01 1.311897e+01 0.60234 0.55630 0.16210
Co 1.493731e+01 1.601576e+01 1.235445e+01 0.59749 0.42496 0.15844
Co 1.472610e+01 1.345213e+01 1.169161e+01 0.58904 0.28366 0.16787
Ni 1.475746e+01 1.090198e+01 1.107799e+01 0.59030 0.13674 0.17392
Co 1.469917e+01 8.379994e+00 1.040760e+01 0.58797 -0.00538 0.17779
Cr 1.546885e+01 2.296440e+01 1.212626e+01 0.61875 0.84463 -0.01138
Cr 1.539265e+01 2.018655e+01 1.128170e+01 0.61571 0.69024 -0.01442
Ni 1.498248e+01 1.771573e+01 1.056488e+01 0.59930 0.56018 -0.00528
Co 1.492050e+01 1.533162e+01 9.991482e+00 0.59682 0.42492 0.00290
Cr 1.540797e+01 1.274355e+01 9.322254e+00 0.61632 0.26617 -0.00676
Cr 1.520096e+01 1.010069e+01 8.573158e+00 0.60804 0.12141 -0.00206
Co 1.467286e+01 7.594435e+00 8.030993e+00 0.58691 -0.01121 0.02355
Ni 1.331479e+01 2.548808e+01 2.355928e+01 0.53259 0.84778 0.81808
Fe 1.303192e+01 2.285039e+01 2.292657e+01 0.52128 0.70303 0.83311
Co 1.295501e+01 2.027929e+01 2.219668e+01 0.51820 0.55937 0.83419
Ni 1.282505e+01 1.785016e+01 2.160018e+01 0.51300 0.42331 0.84347
Cr 1.286256e+01 1.530154e+01 2.081042e+01 0.51450 0.27945 0.83668
Ni 1.263890e+01 1.270858e+01 2.013133e+01 0.50556 0.13691 0.84586
Fe 1.264893e+01 1.012357e+01 1.939929e+01 0.50596 -0.00957 0.84469
Co 1.322472e+01 2.456000e+01 2.111702e+01 0.52899 0.83580 0.66372
Cr 1.325123e+01 2.212966e+01 2.034965e+01 0.53005 0.69909 0.65647
Co 1.301456e+01 1.954827e+01 1.971560e+01 0.52058 0.55676 0.66901
Co 1.297800e+01 1.721436e+01 1.886868e+01 0.51912 0.42884 0.65585
Cr 1.291130e+01 1.461210e+01 1.815088e+01 0.51645 0.28281 0.65815
Cr 1.257366e+01 1.199067e+01 1.752163e+01 0.50295 0.14026 0.67460
Cr 1.257200e+01 9.354340e+00 1.667277e+01 0.50288 -0.00706 0.66639
Co 1.292275e+01 2.387326e+01 1.839436e+01 0.51691 0.84849 0.49020
Ni 1.297480e+01 2.138776e+01 1.784016e+01 0.51899 0.70403 0.49866
Ni 1.299558e+01 1.901752e+01 1.713020e+01 0.51982 0.57014 0.49449
Co 1.295893e+01 1.644984e+01 1.626728e+01 0.51836 0.42811 0.48485
Fe 1.292072e+01 1.386416e+01 1.554238e+01 0.51683 0.28256 0.48553
Ni 1.264500e+01 1.135036e+01 1.492896e+01 0.50580 0.14494 0.49927
Co 1.260858e+01 8.605756e+00 1.417294e+01 0.50434 -0.00988 0.50084
Ni 1.274905e+01 2.315579e+01 1.600212e+01 0.50996 0.85052 0.33751
Co 1.282694e+01 2.071681e+01 1.527382e+01 0.51308 0.71140 0.33183
Co 1.301639e+01 1.836032e+01 1.453240e+01 0.52066 0.57503 0.32051
Fe 1.293883e+01 1.567879e+01 1.384906e+01 0.51755 0.42376 0.32717
Fe 1.276048e+01 1.312547e+01 1.316569e+01 0.51042 0.28270 0.33401
Co 1.276296e+01 1.047918e+01 1.252301e+01 0.51052 0.13104 0.34069
Co 1.273309e+01 7.991478e+00 1.181399e+01 0.50932 -0.00894 0.34032
Ni 1.299732e+01 2.258205e+01 1.352081e+01 0.51989 0.85327 0.16400
Ni 1.299528e+01 2.009528e+01 1.273544e+01 0.51981 0.71405 0.15737
Fe 1.307918e+01 1.755929e+01 1.207901e+01 0.52317 0.56756 0.15863
Co 1.287463e+01 1.497764e+01 1.149456e+01 0.51499 0.42361 0.17386
Co 1.282244e+01 1.234955e+01 1.072023e+01 0.51290 0.27665 0.17222
Co 1.276664e+01 9.802632e+00 1.005359e+01 0.51067 0.13287 0.17679
Co 1.269750e+01 7.341679e+00 9.394900e+00 0.50790 -0.00545 0.18057
Co 1.325153e+01 2.194259e+01 1.100470e+01 0.53006 0.85245 -0.01084
Ni 1.302112e+01 1.931229e+01 1.021869e+01 0.52084 0.70965 -0.00841
Ni 1.291075e+01 1.676221e+01 9.628885e+00 0.51643 0.56558 0.00323
Fe 1.304014e+01 1.423645e+01 9.029200e+00 0.52161 0.41767 0.00712
Fe 1.287564e+01 1.164848e+01 8.316816e+00 0.51503 0.27466 0.01220
Ni 1.268557e+01 9.172944e+00 7.586266e+00 0.50742 0.13949 0.01442
Fe 1.275885e+01 6.667136e+00 6.845692e+00 0.51035 -0.00342 0.00932
Cr 1.099293e+01 2.462774e+01 2.252869e+01 0.43972 0.86634 0.82478
Ni 1.091725e+01 2.195442e+01 2.188682e+01 0.43669 0.71480 0.83419
Ni 1.075708e+01 1.936954e+01 2.113658e+01 0.43028 0.57255 0.83637
Cr 1.060524e+01 1.677127e+01 2.040457e+01 0.42421 0.42897 0.83990
Fe 1.055931e+01 1.416289e+01 1.962671e+01 0.42237 0.28315 0.83744
Ni 1.045912e+01 1.179158e+01 1.901028e+01 0.41836 0.15031 0.84331
Ni 1.056309e+01 9.464022e+00 1.827329e+01 0.42252 0.01761 0.83407
Cr 1.095194e+01 2.376458e+01 2.002660e+01 0.43808 0.85828 0.66348
Cr 1.086080e+01 2.117074e+01 1.935448e+01 0.43443 0.71252 0.66956
Cr 1.078314e+01 1.866811e+01 1.862731e+01 0.43133 0.57304 0.66949
Ni 1.076007e+01 1.608345e+01 1.793815e+01 0.43040 0.42658 0.67230
Co 1.054461e+01 1.359123e+01 1.716506e+01 0.42178 0.29172 0.67250
Co 1.035700e+01 1.106338e+01 1.642498e+01 0.41428 0.15344 0.67502
Fe 1.026696e+01 8.595203e+00 1.564875e+01 0.41068 0.01723 0.67108
Fe 1.070851e+01 2.295485e+01 1.742947e+01 0.42834 0.85984 0.49983
Ni 1.084680e+01 2.052134e+01 1.675759e+01 0.43387 0.71868 0.49645
Cr 1.087765e+01 1.797418e+01 1.612307e+01 0.43511 0.57233 0.50095
Fe 1.080578e+01 1.530027e+01 1.552430e+01 0.43223 0.41990 0.51337
Ni 1.064758e+01 1.288066e+01 1.480547e+01 0.42590 0.28724 0.51445
Fe 1.066630e+01 1.024962e+01 1.412678e+01 0.42665 0.13678 0.51779
Co 1.053534e+01 7.674038e+00 1.321340e+01 0.42141 -0.00269 0.50727
Ni 1.076209e+01 2.222517e+01 1.490210e+01 0.43048 0.85828 0.33147
Ni 1.075774e+01 1.983490e+01 1.424358e+01 0.43031 0.72282 0.33208
Cr 1.079663e+01 1.721412e+01 1.365913e+01 0.43187 0.57087 0.34143
Fe 1.063976e+01 1.463967e+01 1.309772e+01 0.42559 0.42586 0.35687
Cr 1.052735e+01 1.201922e+01 1.232329e+01 0.42109 0.28075 0.35671
Fe 1.071246e+01 9.373862e+00 1.160518e+01 0.42850 0.12629 0.35296
Fe 1.063385e+01 7.012630e+00 1.078475e+01 0.42535 -0.00282 0.34340
Fe 1.094982e+01 2.169885e+01 1.250323e+01 0.43799 0.86388 0.16459
Cr 1.085120e+01 1.911744e+01 1.176593e+01 0.43405 0.72021 0.16595
Cr 1.074417e+01 1.647951e+01 1.109564e+01 0.42977 0.57207 0.17347
Cr 1.065565e+01 1.391248e+01 1.046959e+01 0.42623 0.42709 0.18225
Cr 1.045364e+01 1.123442e+01 9.722068e+00 0.41815 0.28002 0.18763
Ni 1.061525e+01 8.787116e+00 8.985124e+00 0.42461 0.13862 0.17921
Fe 1.073939e+01 6.430694e+00 8.298546e+00 0.42958 0.00279 0.17361
Cr 1.107078e+01 2.101929e+01 9.909162e+00 0.44283 0.86503 -0.01141
Fe 1.078350e+01 1.835589e+01 9.162110e+00 0.43134 0.72082 -0.00396
Cr 1.075697e+01 1.579302e+01 8.471218e+00 0.43028 0.57581 -0.00161
Cr 1.065324e+01 1.317542e+01 7.841766e+00 0.42613 0.42813 0.00835
Fe 1.054510e+01 1.048666e+01 7.141630e+00 0.42180 0.27741 0.01478
Ni 1.054397e+01 8.128599e+00 6.442702e+00 0.42176 0.14457 0.01175
Fe 1.068897e+01 5.826065e+00 5.719060e+00 0.42756 0.01223 0.00185
Fe 8.742014e+00 2.333433e+01 2.159177e+01 0.34968 0.85495 0.84492
Ni 8.775383e+00 2.093700e+01 2.084813e+01 0.35102 0.71969 0.83853
Fe 8.517654e+00 1.857197e+01 2.022330e+01 0.34071 0.59101 0.84799
Cr 8.046377e+00 1.591679e+01 1.946647e+01 0.32186 0.45170 0.85961
Co 8.510931e+00 1.334544e+01 1.864412e+01 0.34044 0.29721 0.83925
Co 8.471699e+00 1.072248e+01 1.798015e+01 0.33887 0.14832 0.84507
Ni 8.600532e+00 8.148273e+00 1.743557e+01 0.34402 -0.00353 0.85390
Fe 8.637065e+00 2.259895e+01 1.900639e+01 0.34548 0.85770 0.67684
Ni 8.702681e+00 2.014855e+01 1.827103e+01 0.34811 0.71828 0.67122
Co 8.666569e+00 1.762745e+01 1.758091e+01 0.34666 0.57606 0.67305
Fe 8.686735e+00 1.518778e+01 1.699743e+01 0.34747 0.43567 0.67936
Ni 8.499908e+00 1.256184e+01 1.633778e+01 0.34000 0.28991 0.68960
Fe 8.268766e+00 9.938774e+00 1.566713e+01 0.33075 0.14554 0.70019
Co 8.479869e+00 7.340795e+00 1.490082e+01 0.33919 -0.00575 0.69132
Co 8.759399e+00 2.185561e+01 1.648832e+01 0.35038 0.85355 0.50753
Co 8.767063e+00 1.938918e+01 1.581993e+01 0.35068 0.71330 0.50863
Ni 8.722660e+00 1.685646e+01 1.513379e+01 0.34891 0.57047 0.51120
Cr 8.247527e+00 1.431511e+01 1.447473e+01 0.32990 0.43654 0.52767
Co 8.635108e+00 1.164744e+01 1.403273e+01 0.34540 0.27117 0.53866
Fe 8.657969e+00 9.216385e+00 1.322927e+01 0.34632 0.13514 0.52893
Cr 8.139596e+00 6.733455e+00 1.221750e+01 0.32558 0.01202 0.52009
Cr 8.379277e+00 2.117235e+01 1.393153e+01 0.33517 0.86532 0.34799
Co 8.668632e+00 1.864291e+01 1.327397e+01 0.34675 0.71453 0.34342
Fe 8.503823e+00 1.623780e+01 1.259063e+01 0.34015 0.58228 0.34693
Ni 8.550739e+00 1.376960e+01 1.190519e+01 0.34203 0.44132 0.34577
Cr 7.980375e+00 1.114379e+01 1.139263e+01 0.31921 0.30179 0.37705
Ni 8.677302e+00 8.620735e+00 1.058220e+01 0.34709 0.14472 0.35023
Ni 8.714483e+00 6.020475e+00 9.761581e+00 0.34858 -0.00176 0.34226
Co 8.810553e+00 2.058907e+01 1.135607e+01 0.35242 0.86494 0.16291
Ni 8.711218e+00 1.801966e+01 1.077083e+01 0.34845 0.71934 0.17497
Fe 8.388997e+00 1.561338e+01 1.000117e+01 0.33556 0.59216 0.17661
Fe 8.278497e+00 1.319261e+01 9.323225e+00 0.33114 0.45761 0.17934
Cr 8.031624e+00 1.043431e+01 8.615112e+00 0.32126 0.30594 0.19038
Cr 8.324083e+00 7.832353e+00 7.999944e+00 0.33296 0.14986 0.19022
Co 8.897716e+00 5.287585e+00 7.177715e+00 0.35591 -0.00550 0.16635
Fe 8.721351e+00 1.973645e+01 8.999733e+00 0.34885 0.85607 0.01319
Co 8.739167e+00 1.736382e+01 8.211209e+00 0.34957 0.72348 0.00351
Ni 8.592150e+00 1.483969e+01 7.520776e+00 0.34369 0.58362 0.00841
Ni 8.539145e+00 1.226508e+01 6.844736e+00 0.34157 0.43824 0.01278
Ni 8.582340e+00 9.751024e+00 6.030035e+00 0.34329 0.29682 0.00335
Cr 8.222725e+00 7.180510e+00 5.352202e+00 0.32891 0.15877 0.01589
Fe 8.627773e+00 4.609002e+00 4.646546e+00 0.34511 0.00358 0.00554
Timing: Total Per Step %
--------------------------------------------------------------------------------
Diagonalization : 30974.72 s 22.78 s 53.10% |=============|

Exchange-Correlation : 10931.11 s 7.61 s 18.74% |====|
Energy, Forces & Stress : 8778.48 s 115.51 s 15.05% |===|
Valence Density : 1747.01 s 1.22 s 3.00% ||
Hartree Potential : 1065.82 s 0.74 s 1.83% |
Real Space Integral : 866.28 s 0.60 s 1.49% |
Difference Density : 697.54 s 0.44 s 1.20% |
Constant Terms : 547.69 s 7.11 s 0.94% |
Neutral Atom Potential : 265.46 s 3.45 s 0.46% |
Core Density : 216.87 s 2.82 s 0.37% |
Mixing : 161.18 s 0.12 s 0.28% |
Real Space Basis : 24.81 s 0.32 s 0.04% |
Basis Set Generation : 17.88 s 0.23 s 0.03% |
Loading Modules + MPI : 4.23 s 4.23 s 0.01% |
File IO, nlsave : 0.52 s 0.26 s 0.00% |
Setting Density Matrix : 0.26 s 0.03 s 0.00% |
Hubbard Term : 0.02 s 0.00 s 0.00% |
Fixed Spins Term : 0.02 s 0.00 s 0.00% |
--------------------------------------------------------------------------------
Total : 58328.68 s (16h12m08.68s)

CrCoFeNi13 No DFT Out

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CrCoFeNi13 No DFT Out

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+------------------------------------------------------------------------------+

Timing: Total Per Step %

Diagonalization : 30974.72 s 22.78 s 53.10% |=============|

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