Sorry I keep getting an error when I try to attach the output files. Here is some info about the GEO_OPT output.<div> </div><div> -------- Informations at step = 47 ------------ Optimization Method = BFGS Total Energy = -14524.3164114572 Real energy change = -0.0000004822 Predicted change in energy = -0.0000005204 Scaling factor = 0.0000000000 Step size = 0.0008270224 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 7210.915 Convergence check : Max. step size = 0.0008270224 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0001318933 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0001459986 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000193520 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum Spin 1 Number of electrons: 1116 Number of occupied orbitals: 1116 Number of molecular orbitals: 1216 Spin 2 Number of electrons: 1115 Number of occupied orbitals: 1115 Number of molecular orbitals: 1216 Number of orbital functions: 3366 Number of independent orbital functions: 3366 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 63 Broy./Diag. 0.40E+00 103.1 0.00001655 -14524.3170279791 1.31E-04 64 Broy./Diag. 0.40E+00 103.6 0.00001762 -14524.3171398147 -1.12E-04 65 Broy./Diag. 0.40E+00 104.8 0.00001763 -14524.3171882168 -4.84E-05 66 Broy./Diag. 0.40E+00 103.2 0.00001184 -14524.3171168458 7.14E-05 67 Broy./Diag. 0.40E+00 103.6 0.00001200 -14524.3171001087 1.67E-05 68 Broy./Diag. 0.40E+00 105.4 0.00001356 -14524.3171606059 -6.05E-05 69 Broy./Diag. 0.40E+00 102.9 0.00000817 -14524.3171503397 1.03E-05 *** SCF run converged in 69 steps *** Electronic density on regular grids: -2230.9999999999 0.0000000001 Core density on regular grids: 2230.9999999986 -0.0000000014 Total charge density on r-space grids: -0.0000000014 Total charge density g-space grids: -0.0000000014 Overlap energy of the core charge distribution: 0.00000407366094 Self energy of the core charge distribution: -22188.99764393504665 Core Hamiltonian energy: 4950.33996808427219 Hartree energy: 4149.85087767738332 Exchange-correlation energy: -1432.85855010645014 Dispersion energy: -2.62058187530998 Electronic entropic energy: -0.03122425450377 Fermi energy: 0.09206301314705 Total energy: -14524.31715033974433<div> </div>********************************And for the MD run ************************************************************************</div><div> </div><div> </div><div> Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.30E+00 107.0 0.67146662 -14546.1530502153 -1.45E+04 2 Broy./Diag. 0.30E+00 100.4 0.64159441 -14644.4378746439 -9.83E+01 3 Broy./Diag. 0.30E+00 100.7 0.44005509 -14549.2538713770 9.52E+01 4 Broy./Diag. 0.30E+00 102.8 0.49980473 -14551.4177301438 -2.16E+00 5 Broy./Diag. 0.30E+00 101.5 0.46782567 -14533.6801845591 1.77E+01 6 Broy./Diag. 0.30E+00 100.6 0.19492849 -14520.7804273322 1.29E+01 7 Broy./Diag. 0.30E+00 102.3 0.53089318 -14517.3410629189 3.44E+00 8 Broy./Diag. 0.30E+00 101.3 0.56785131 -14518.6213513240 -1.28E+00 9 Broy./Diag. 0.30E+00 101.8 0.05884160 -14518.4087788330 2.13E-01 10 Broy./Diag. 0.30E+00 103.2 0.57257566 -14520.4125584943 -2.00E+00 11 Broy./Diag. 0.30E+00 102.6 0.57213440 -14523.2306185275 -2.82E+00 12 Broy./Diag. 0.30E+00 101.1 0.40762880 -14522.9729892086 2.58E-01 13 Broy./Diag. 0.30E+00 104.1 0.12347140 -14523.7452730142 -7.72E-01 14 Broy./Diag. 0.30E+00 102.8 0.07964674 -14523.1039555650 6.41E-01 15 Broy./Diag. 0.30E+00 104.1 0.07110408 -14523.4464395984 -3.42E-01 16 Broy./Diag. 0.30E+00 106.2 0.04401545 -14523.4745995526 -2.82E-02 95 Broy./Diag. 0.30E+00 106.6 0.00000532 -14523.4797191896 3.52E-06 96 Broy./Diag. 0.30E+00 104.7 0.00013092 -14523.4797060640 1.31E-05 97 Broy./Diag. 0.30E+00 107.7 0.00026297 -14523.4797097465 -3.68E-06 98 Broy./Diag. 0.30E+00 106.2 0.00012728 -14523.4796610437 4.87E-05 99 Broy./Diag. 0.30E+00 105.0 0.00022004 -14523.4797351857 -7.41E-05 100 Broy./Diag. 0.30E+00 104.8 0.00008111 -14523.4796785618 5.66E-05 Leaving inner SCF loop after reaching 100 steps. Electronic density on regular grids: -2231.0000000002 -0.0000000002 Core density on regular grids: 2230.9999999986 -0.0000000014 Total charge density on r-space grids: -0.0000000017 Total charge density g-space grids: -0.0000000017 Overlap energy of the core charge distribution: 0.00000428878215 Self energy of the core charge distribution: -22188.99764393504665 Core Hamiltonian energy: 4944.55832568771712 Hartree energy: 4153.44901975588618 Exchange-correlation energy: -1430.06213740510293 Dispersion energy: -2.39075228522862 Electronic entropic energy: -0.03649475798157 Fermi energy: 0.05183853603732 Total energy: -14523.47967856181094</div><div> </div>