4 time= 0.000 (fs) Energy= -317.65405 (Hartree) Cell_Vectors= 211.86272 0.00000 0.00000 0.00000 2.88309 0.00000 0.00000 -1.44154 2.49683 scf_conv=1 Au 21.18627 -0.00000 1.66455 0.00620 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00297 0.00000 159.37740 172.68083 Au 23.54030 1.44154 0.83228 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00000 156.20488 170.35407 Au 25.89433 0.00000 0.00000 0.01489 -0.00000 0.00011 0.00000 0.00000 0.00000 0.03068 0.00000 170.57058 146.22112 H 28.24836 -0.00000 1.66455 -0.02466 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.03197 0.00000 16.47069 -11.89518 4 time= 1.000 (fs) Energy= -317.65405 (Hartree) Cell_Vectors= 211.86272 0.00000 0.00000 0.00000 2.88309 0.00000 0.00000 -1.44154 2.49683 scf_conv=0 Au 21.18627 -0.00000 1.66455 -0.12489 -0.00000 -0.00012 0.00000 0.00000 0.00000 0.00297 0.00000 159.37740 172.68083 Au 23.54030 1.44154 0.83228 -0.00359 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00000 156.20488 170.35407 Au 25.89433 0.00000 0.00000 0.07945 0.00000 0.00011 0.00000 0.00000 0.00000 0.03068 0.00000 170.57058 146.22112 H 28.24836 -0.00000 1.66455 0.04904 0.00000 0.00001 0.00000 0.00000 0.00000 -0.03197 0.00000 16.47069 -11.89518