
  run_job  Job: RHF  basis=6-31g*
  --------------------------------
  Threads: 18  (OpenMP shared-memory parallelism)
  Output file: <vibe-qc-checkout>/examples/molecular/output-h2o-opt.out
  [geometry_optimization] - BFGS, fmax=0.01 eV/A, max_steps=50
  iter    1  E =     -75.9454129326 Ha  ||[F,DS]|| = 9.219e-01  DIIS= 1  attempt=1  [ 198.0ms]
  iter    2  E =     -75.9864695412 Ha  dE = -4.106e-02  ||[F,DS]|| = 4.601e-01  DIIS= 2  attempt=1  [ 201.5ms]
  iter    3  E =     -76.0032106053 Ha  dE = -1.674e-02  ||[F,DS]|| = 6.962e-02  DIIS= 3  attempt=1  [ 205.0ms]
  iter    4  E =     -76.0035842223 Ha  dE = -3.736e-04  ||[F,DS]|| = 1.058e-02  DIIS= 4  attempt=1  [ 208.3ms]
  iter    5  E =     -76.0035994573 Ha  dE = -1.524e-05  ||[F,DS]|| = 1.852e-03  DIIS= 5  attempt=1  [ 212.1ms]
  iter    6  E =     -76.0036001829 Ha  dE = -7.256e-07  ||[F,DS]|| = 2.341e-04  DIIS= 6  attempt=1  [ 215.4ms]
  iter    7  E =     -76.0036001932 Ha  dE = -1.030e-08  ||[F,DS]|| = 2.307e-05  DIIS= 7  attempt=1  [ 218.4ms]
  iter    8  E =     -76.0036001933 Ha  dE = -1.156e-10  ||[F,DS]|| = 7.469e-06  DIIS= 8  attempt=1  [ 221.6ms]
  iter    9  E =     -76.0036001933 Ha  dE = -1.569e-11  ||[F,DS]|| = 8.244e-07  DIIS= 8  attempt=1  [ 223.7ms]
  iter    1  E =     -75.7617913080 Ha  ||[F,DS]|| = 9.003e-01  DIIS= 1  attempt=2  [ 310.3ms]
  iter    2  E =     -75.8122837619 Ha  dE = -5.049e-02  ||[F,DS]|| = 4.001e-01  DIIS= 2  attempt=2  [ 313.5ms]
  iter    3  E =     -75.8245978437 Ha  dE = -1.231e-02  ||[F,DS]|| = 4.314e-02  DIIS= 3  attempt=2  [ 315.9ms]
  iter    4  E =     -75.8247534261 Ha  dE = -1.556e-04  ||[F,DS]|| = 4.862e-03  DIIS= 4  attempt=2  [ 322.6ms]
  iter    5  E =     -75.8247551885 Ha  dE = -1.762e-06  ||[F,DS]|| = 7.447e-04  DIIS= 5  attempt=2  [ 325.5ms]
  iter    6  E =     -75.8247552438 Ha  dE = -5.536e-08  ||[F,DS]|| = 7.217e-05  DIIS= 6  attempt=2  [ 331.3ms]
  iter    7  E =     -75.8247552444 Ha  dE = -6.304e-10  ||[F,DS]|| = 7.730e-06  DIIS= 7  attempt=2  [ 334.7ms]
  iter    8  E =     -75.8247552444 Ha  dE = -7.773e-12  ||[F,DS]|| = 9.991e-07  DIIS= 8  attempt=2  [ 339.3ms]
  iter    1  E =     -75.7617913080 Ha  ||[F,DS]|| = 9.003e-01  DIIS= 1  attempt=3  [ 401.1ms]
  iter    2  E =     -75.8122837619 Ha  dE = -5.049e-02  ||[F,DS]|| = 4.001e-01  DIIS= 2  attempt=3  [ 405.5ms]
  iter    3  E =     -75.8245978437 Ha  dE = -1.231e-02  ||[F,DS]|| = 4.314e-02  DIIS= 3  attempt=3  [ 409.2ms]
  iter    4  E =     -75.8247534261 Ha  dE = -1.556e-04  ||[F,DS]|| = 4.862e-03  DIIS= 4  attempt=3  [ 414.6ms]
  iter    5  E =     -75.8247551885 Ha  dE = -1.762e-06  ||[F,DS]|| = 7.447e-04  DIIS= 5  attempt=3  [ 417.9ms]
  iter    6  E =     -75.8247552438 Ha  dE = -5.536e-08  ||[F,DS]|| = 7.217e-05  DIIS= 6  attempt=3  [ 420.4ms]
  iter    7  E =     -75.8247552444 Ha  dE = -6.304e-10  ||[F,DS]|| = 7.730e-06  DIIS= 7  attempt=3  [ 423.5ms]
  iter    8  E =     -75.8247552444 Ha  dE = -7.773e-12  ||[F,DS]|| = 9.991e-07  DIIS= 8  attempt=3  [ 429.5ms]
  iter    1  E =     -75.9525738931 Ha  ||[F,DS]|| = 9.096e-01  DIIS= 1  attempt=4  [ 504.9ms]
  iter    2  E =     -75.9937053351 Ha  dE = -4.113e-02  ||[F,DS]|| = 4.366e-01  DIIS= 2  attempt=4  [ 506.6ms]
  iter    3  E =     -76.0087195822 Ha  dE = -1.501e-02  ||[F,DS]|| = 6.483e-02  DIIS= 3  attempt=4  [ 509.0ms]
  iter    4  E =     -76.0090317817 Ha  dE = -3.122e-04  ||[F,DS]|| = 8.946e-03  DIIS= 4  attempt=4  [ 511.5ms]
  iter    5  E =     -76.0090413632 Ha  dE = -9.581e-06  ||[F,DS]|| = 1.584e-03  DIIS= 5  attempt=4  [ 514.4ms]
  iter    6  E =     -76.0090418530 Ha  dE = -4.899e-07  ||[F,DS]|| = 2.197e-04  DIIS= 6  attempt=4  [ 515.9ms]
  iter    7  E =     -76.0090418619 Ha  dE = -8.907e-09  ||[F,DS]|| = 1.232e-05  DIIS= 7  attempt=4  [ 518.9ms]
  iter    8  E =     -76.0090418620 Ha  dE = -2.154e-11  ||[F,DS]|| = 2.081e-06  DIIS= 8  attempt=4  [ 523.7ms]
  iter    9  E =     -76.0090418620 Ha  dE = -9.379e-13  ||[F,DS]|| = 4.642e-07  DIIS= 8  attempt=4  [ 531.1ms]
  iter    1  E =     -75.9525738931 Ha  ||[F,DS]|| = 9.096e-01  DIIS= 1  attempt=5  [ 612.7ms]
  iter    2  E =     -75.9937053351 Ha  dE = -4.113e-02  ||[F,DS]|| = 4.366e-01  DIIS= 2  attempt=5  [ 616.0ms]
  iter    3  E =     -76.0087195822 Ha  dE = -1.501e-02  ||[F,DS]|| = 6.483e-02  DIIS= 3  attempt=5  [ 618.1ms]
  iter    4  E =     -76.0090317817 Ha  dE = -3.122e-04  ||[F,DS]|| = 8.946e-03  DIIS= 4  attempt=5  [ 621.4ms]
  iter    5  E =     -76.0090413632 Ha  dE = -9.581e-06  ||[F,DS]|| = 1.584e-03  DIIS= 5  attempt=5  [ 624.2ms]
  iter    6  E =     -76.0090418530 Ha  dE = -4.899e-07  ||[F,DS]|| = 2.197e-04  DIIS= 6  attempt=5  [ 631.1ms]
  iter    7  E =     -76.0090418619 Ha  dE = -8.907e-09  ||[F,DS]|| = 1.232e-05  DIIS= 7  attempt=5  [ 636.8ms]
  iter    8  E =     -76.0090418620 Ha  dE = -2.154e-11  ||[F,DS]|| = 2.081e-06  DIIS= 8  attempt=5  [ 640.5ms]
  iter    9  E =     -76.0090418620 Ha  dE = -9.379e-13  ||[F,DS]|| = 4.642e-07  DIIS= 8  attempt=5  [ 647.7ms]
  iter    1  E =     -75.9523239727 Ha  ||[F,DS]|| = 9.114e-01  DIIS= 1  attempt=6  [ 748.3ms]
  iter    2  E =     -75.9939591518 Ha  dE = -4.164e-02  ||[F,DS]|| = 4.356e-01  DIIS= 2  attempt=6  [ 750.4ms]
  iter    3  E =     -76.0087965836 Ha  dE = -1.484e-02  ||[F,DS]|| = 6.360e-02  DIIS= 3  attempt=6  [ 753.2ms]
  iter    4  E =     -76.0091001104 Ha  dE = -3.035e-04  ||[F,DS]|| = 8.950e-03  DIIS= 4  attempt=6  [ 756.5ms]
  iter    5  E =     -76.0091097635 Ha  dE = -9.653e-06  ||[F,DS]|| = 1.605e-03  DIIS= 5  attempt=6  [ 759.5ms]
  iter    6  E =     -76.0091102651 Ha  dE = -5.017e-07  ||[F,DS]|| = 2.348e-04  DIIS= 6  attempt=6  [ 764.3ms]
  iter    7  E =     -76.0091102754 Ha  dE = -1.025e-08  ||[F,DS]|| = 2.171e-05  DIIS= 7  attempt=6  [ 767.6ms]
  iter    8  E =     -76.0091102755 Ha  dE = -1.025e-10  ||[F,DS]|| = 6.273e-06  DIIS= 8  attempt=6  [ 771.5ms]
  iter    9  E =     -76.0091102755 Ha  dE = -1.070e-11  ||[F,DS]|| = 6.668e-07  DIIS= 8  attempt=6  [ 774.0ms]
  iter    1  E =     -75.9523239727 Ha  ||[F,DS]|| = 9.114e-01  DIIS= 1  attempt=7  [ 882.0ms]
  iter    2  E =     -75.9939591518 Ha  dE = -4.164e-02  ||[F,DS]|| = 4.356e-01  DIIS= 2  attempt=7  [ 885.5ms]
  iter    3  E =     -76.0087965836 Ha  dE = -1.484e-02  ||[F,DS]|| = 6.360e-02  DIIS= 3  attempt=7  [ 888.6ms]
  iter    4  E =     -76.0091001104 Ha  dE = -3.035e-04  ||[F,DS]|| = 8.950e-03  DIIS= 4  attempt=7  [ 891.1ms]
  iter    5  E =     -76.0091097635 Ha  dE = -9.653e-06  ||[F,DS]|| = 1.605e-03  DIIS= 5  attempt=7  [ 897.6ms]
  iter    6  E =     -76.0091102651 Ha  dE = -5.017e-07  ||[F,DS]|| = 2.348e-04  DIIS= 6  attempt=7  [ 903.4ms]
  iter    7  E =     -76.0091102754 Ha  dE = -1.025e-08  ||[F,DS]|| = 2.171e-05  DIIS= 7  attempt=7  [ 908.3ms]
  iter    8  E =     -76.0091102755 Ha  dE = -1.025e-10  ||[F,DS]|| = 6.273e-06  DIIS= 8  attempt=7  [ 916.2ms]
  iter    9  E =     -76.0091102755 Ha  dE = -1.070e-11  ||[F,DS]|| = 6.668e-07  DIIS= 8  attempt=7  [ 919.1ms]
  iter    1  E =     -75.9527156153 Ha  ||[F,DS]|| = 9.104e-01  DIIS= 1  attempt=8  [  1.00s]
  iter    2  E =     -75.9941059765 Ha  dE = -4.139e-02  ||[F,DS]|| = 4.358e-01  DIIS= 2  attempt=8  [  1.01s]
  iter    3  E =     -76.0090125710 Ha  dE = -1.491e-02  ||[F,DS]|| = 6.419e-02  DIIS= 3  attempt=8  [  1.01s]
  iter    4  E =     -76.0093198774 Ha  dE = -3.073e-04  ||[F,DS]|| = 8.928e-03  DIIS= 4  attempt=8  [  1.01s]
  iter    5  E =     -76.0093294238 Ha  dE = -9.546e-06  ||[F,DS]|| = 1.588e-03  DIIS= 5  attempt=8  [  1.02s]
  iter    6  E =     -76.0093299135 Ha  dE = -4.897e-07  ||[F,DS]|| = 2.263e-04  DIIS= 6  attempt=8  [  1.02s]
  iter    7  E =     -76.0093299228 Ha  dE = -9.370e-09  ||[F,DS]|| = 1.695e-05  DIIS= 7  attempt=8  [  1.02s]
  iter    8  E =     -76.0093299229 Ha  dE = -5.510e-11  ||[F,DS]|| = 4.723e-06  DIIS= 8  attempt=8  [  1.03s]
  iter    9  E =     -76.0093299229 Ha  dE = -6.096e-12  ||[F,DS]|| = 6.808e-07  DIIS= 8  attempt=8  [  1.03s]
  iter    1  E =     -75.9527156153 Ha  ||[F,DS]|| = 9.104e-01  DIIS= 1  attempt=9  [  1.08s]
  iter    2  E =     -75.9941059765 Ha  dE = -4.139e-02  ||[F,DS]|| = 4.358e-01  DIIS= 2  attempt=9  [  1.09s]
  iter    3  E =     -76.0090125710 Ha  dE = -1.491e-02  ||[F,DS]|| = 6.419e-02  DIIS= 3  attempt=9  [  1.09s]
  iter    4  E =     -76.0093198774 Ha  dE = -3.073e-04  ||[F,DS]|| = 8.928e-03  DIIS= 4  attempt=9  [  1.09s]
  iter    5  E =     -76.0093294238 Ha  dE = -9.546e-06  ||[F,DS]|| = 1.588e-03  DIIS= 5  attempt=9  [  1.10s]
  iter    6  E =     -76.0093299135 Ha  dE = -4.897e-07  ||[F,DS]|| = 2.263e-04  DIIS= 6  attempt=9  [  1.10s]
  iter    7  E =     -76.0093299228 Ha  dE = -9.370e-09  ||[F,DS]|| = 1.695e-05  DIIS= 7  attempt=9  [  1.10s]
  iter    8  E =     -76.0093299229 Ha  dE = -5.510e-11  ||[F,DS]|| = 4.723e-06  DIIS= 8  attempt=9  [  1.11s]
  iter    9  E =     -76.0093299229 Ha  dE = -6.096e-12  ||[F,DS]|| = 6.808e-07  DIIS= 8  attempt=9  [  1.11s]
  iter    1  E =     -75.9528300790 Ha  ||[F,DS]|| = 9.096e-01  DIIS= 1  attempt=10  [  1.19s]
  iter    2  E =     -75.9942106728 Ha  dE = -4.138e-02  ||[F,DS]|| = 4.345e-01  DIIS= 2  attempt=10  [  1.19s]
  iter    3  E =     -76.0090267252 Ha  dE = -1.482e-02  ||[F,DS]|| = 6.392e-02  DIIS= 3  attempt=10  [  1.19s]
  iter    4  E =     -76.0093306221 Ha  dE = -3.039e-04  ||[F,DS]|| = 8.813e-03  DIIS= 4  attempt=10  [  1.20s]
  iter    5  E =     -76.0093398218 Ha  dE = -9.200e-06  ||[F,DS]|| = 1.566e-03  DIIS= 5  attempt=10  [  1.20s]
  iter    6  E =     -76.0093402942 Ha  dE = -4.724e-07  ||[F,DS]|| = 2.238e-04  DIIS= 6  attempt=10  [  1.20s]
  iter    7  E =     -76.0093403034 Ha  dE = -9.139e-09  ||[F,DS]|| = 1.563e-05  DIIS= 7  attempt=10  [  1.21s]
  iter    8  E =     -76.0093403034 Ha  dE = -4.422e-11  ||[F,DS]|| = 4.122e-06  DIIS= 8  attempt=10  [  1.21s]
  iter    9  E =     -76.0093403034 Ha  dE = -4.661e-12  ||[F,DS]|| = 6.633e-07  DIIS= 8  attempt=10  [  1.21s]
  iter    1  E =     -75.9528300790 Ha  ||[F,DS]|| = 9.096e-01  DIIS= 1  attempt=11  [  1.29s]
  iter    2  E =     -75.9942106728 Ha  dE = -4.138e-02  ||[F,DS]|| = 4.345e-01  DIIS= 2  attempt=11  [  1.30s]
  iter    3  E =     -76.0090267252 Ha  dE = -1.482e-02  ||[F,DS]|| = 6.392e-02  DIIS= 3  attempt=11  [  1.30s]
  iter    4  E =     -76.0093306221 Ha  dE = -3.039e-04  ||[F,DS]|| = 8.813e-03  DIIS= 4  attempt=11  [  1.30s]
  iter    5  E =     -76.0093398218 Ha  dE = -9.200e-06  ||[F,DS]|| = 1.566e-03  DIIS= 5  attempt=11  [  1.31s]
  iter    6  E =     -76.0093402942 Ha  dE = -4.724e-07  ||[F,DS]|| = 2.238e-04  DIIS= 6  attempt=11  [  1.31s]
  iter    7  E =     -76.0093403034 Ha  dE = -9.139e-09  ||[F,DS]|| = 1.563e-05  DIIS= 7  attempt=11  [  1.32s]
  iter    8  E =     -76.0093403034 Ha  dE = -4.422e-11  ||[F,DS]|| = 4.122e-06  DIIS= 8  attempt=11  [  1.32s]
  iter    9  E =     -76.0093403034 Ha  dE = -4.661e-12  ||[F,DS]|| = 6.633e-07  DIIS= 8  attempt=11  [  1.32s]
  iter    1  E =     -75.9528079481 Ha  ||[F,DS]|| = 9.097e-01  DIIS= 1  attempt=12  [  1.39s]
  iter    2  E =     -75.9941899457 Ha  dE = -4.138e-02  ||[F,DS]|| = 4.348e-01  DIIS= 2  attempt=12  [  1.40s]
  iter    3  E =     -76.0090268759 Ha  dE = -1.484e-02  ||[F,DS]|| = 6.398e-02  DIIS= 3  attempt=12  [  1.40s]
  iter    4  E =     -76.0093315668 Ha  dE = -3.047e-04  ||[F,DS]|| = 8.839e-03  DIIS= 4  attempt=12  [  1.40s]
  iter    5  E =     -76.0093408451 Ha  dE = -9.278e-06  ||[F,DS]|| = 1.571e-03  DIIS= 5  attempt=12  [  1.40s]
  iter    6  E =     -76.0093413215 Ha  dE = -4.763e-07  ||[F,DS]|| = 2.244e-04  DIIS= 6  attempt=12  [  1.40s]
  iter    7  E =     -76.0093413307 Ha  dE = -9.188e-09  ||[F,DS]|| = 1.591e-05  DIIS= 7  attempt=12  [  1.41s]
  iter    8  E =     -76.0093413307 Ha  dE = -4.644e-11  ||[F,DS]|| = 4.255e-06  DIIS= 8  attempt=12  [  1.41s]
  iter    9  E =     -76.0093413307 Ha  dE = -4.974e-12  ||[F,DS]|| = 6.681e-07  DIIS= 8  attempt=12  [  1.41s]
  iter    1  E =     -75.9528079481 Ha  ||[F,DS]|| = 9.097e-01  DIIS= 1  attempt=13  [  1.47s]
  iter    2  E =     -75.9941899457 Ha  dE = -4.138e-02  ||[F,DS]|| = 4.348e-01  DIIS= 2  attempt=13  [  1.47s]
  iter    3  E =     -76.0090268759 Ha  dE = -1.484e-02  ||[F,DS]|| = 6.398e-02  DIIS= 3  attempt=13  [  1.47s]
  iter    4  E =     -76.0093315668 Ha  dE = -3.047e-04  ||[F,DS]|| = 8.839e-03  DIIS= 4  attempt=13  [  1.48s]
  iter    5  E =     -76.0093408451 Ha  dE = -9.278e-06  ||[F,DS]|| = 1.571e-03  DIIS= 5  attempt=13  [  1.48s]
  iter    6  E =     -76.0093413215 Ha  dE = -4.763e-07  ||[F,DS]|| = 2.244e-04  DIIS= 6  attempt=13  [  1.48s]
  iter    7  E =     -76.0093413307 Ha  dE = -9.188e-09  ||[F,DS]|| = 1.591e-05  DIIS= 7  attempt=13  [  1.49s]
  iter    8  E =     -76.0093413307 Ha  dE = -4.644e-11  ||[F,DS]|| = 4.255e-06  DIIS= 8  attempt=13  [  1.49s]
  iter    9  E =     -76.0093413307 Ha  dE = -4.974e-12  ||[F,DS]|| = 6.681e-07  DIIS= 8  attempt=13  [  1.49s]
  [geometry_optimization] done (  1.38s)
  Starting molecular SCF (RHF).
  iter    1  E =     -75.9528079481 Ha  ||[F,DS]|| = 9.097e-01  DIIS= 1  attempt=14  [  1.56s]
  iter    2  E =     -75.9941899457 Ha  dE = -4.138e-02  ||[F,DS]|| = 4.348e-01  DIIS= 2  attempt=14  [  1.57s]
  iter    3  E =     -76.0090268759 Ha  dE = -1.484e-02  ||[F,DS]|| = 6.398e-02  DIIS= 3  attempt=14  [  1.57s]
  iter    4  E =     -76.0093315668 Ha  dE = -3.047e-04  ||[F,DS]|| = 8.839e-03  DIIS= 4  attempt=14  [  1.58s]
  iter    5  E =     -76.0093408451 Ha  dE = -9.278e-06  ||[F,DS]|| = 1.571e-03  DIIS= 5  attempt=14  [  1.58s]
  iter    6  E =     -76.0093413215 Ha  dE = -4.763e-07  ||[F,DS]|| = 2.244e-04  DIIS= 6  attempt=14  [  1.59s]
  iter    7  E =     -76.0093413307 Ha  dE = -9.188e-09  ||[F,DS]|| = 1.591e-05  DIIS= 7  attempt=14  [  1.59s]
  iter    8  E =     -76.0093413307 Ha  dE = -4.644e-11  ||[F,DS]|| = 4.255e-06  DIIS= 8  attempt=14  [  1.60s]
  iter    9  E =     -76.0093413307 Ha  dE = -4.974e-12  ||[F,DS]|| = 6.681e-07  DIIS= 8  attempt=14  [  1.60s]
  SCF converged in 9 iterations; E = -76.0093413307 Ha
  [write_population] - output-h2o-opt.population.txt
  [write_population] done (  89.5ms)
  [write_xyz] - output-h2o-opt.xyz
  [write_xyz] done (   3.0ms)
  [write_molden] - output-h2o-opt.molden
  [write_molden] done (   3.7ms)
  Job total 1.80s -- output written to <vibe-qc-checkout>/examples/molecular/output-h2o-opt.out
