run_job Job: RHF basis=6-31g* -------------------------------- Threads: 18 (OpenMP shared-memory parallelism) Output file: /examples/molecular/output-h2o-rhf.out Starting molecular SCF (RHF). iter 1 E = -75.9454129326 Ha ||[F,DS]|| = 9.219e-01 DIIS= 1 attempt=1 [ 212.8ms] iter 2 E = -75.9864695412 Ha dE = -4.106e-02 ||[F,DS]|| = 4.601e-01 DIIS= 2 attempt=1 [ 214.5ms] iter 3 E = -76.0032106053 Ha dE = -1.674e-02 ||[F,DS]|| = 6.962e-02 DIIS= 3 attempt=1 [ 217.1ms] iter 4 E = -76.0035842223 Ha dE = -3.736e-04 ||[F,DS]|| = 1.058e-02 DIIS= 4 attempt=1 [ 219.2ms] iter 5 E = -76.0035994573 Ha dE = -1.524e-05 ||[F,DS]|| = 1.852e-03 DIIS= 5 attempt=1 [ 221.6ms] iter 6 E = -76.0036001829 Ha dE = -7.256e-07 ||[F,DS]|| = 2.341e-04 DIIS= 6 attempt=1 [ 223.8ms] iter 7 E = -76.0036001932 Ha dE = -1.030e-08 ||[F,DS]|| = 2.307e-05 DIIS= 7 attempt=1 [ 226.8ms] iter 8 E = -76.0036001933 Ha dE = -1.156e-10 ||[F,DS]|| = 7.469e-06 DIIS= 8 attempt=1 [ 229.5ms] iter 9 E = -76.0036001933 Ha dE = -1.569e-11 ||[F,DS]|| = 8.244e-07 DIIS= 8 attempt=1 [ 231.3ms] SCF converged in 9 iterations; E = -76.0036001933 Ha [write_population] - output-h2o-rhf.population.txt [write_population] done ( 95.9ms) [write_xyz] - output-h2o-rhf.xyz [write_xyz] done ( 2.7ms) [write_molden] - output-h2o-rhf.molden [write_molden] done ( 2.8ms) Job total 0.47s -- output written to /examples/molecular/output-h2o-rhf.out