# # Number of atoms # 15 # # The current total energy in Eh # -15.814313366040 # # The current gradient in Eh/bohr # 0.000093445366 -0.000037800737 0.000096275051 -0.000010073323 -0.000088198644 -0.000211507452 -0.000119959751 -0.000072369051 0.000067753667 -0.000096319713 0.000061047473 0.000209392125 -0.000005836629 0.000099601016 -0.000152648923 -0.000025194460 -0.000007170976 -0.000052903955 -0.000025753319 0.000023389775 -0.000004352513 -0.000035015166 0.000041014721 0.000094162535 0.000040652610 0.000035452112 0.000025317956 0.000072635153 -0.000012646097 0.000007408023 0.000031305419 0.000073594694 -0.000046643386 0.000054142600 0.000014078792 -0.000025462090 0.000029656457 -0.000065370350 -0.000093857042 -0.000032119204 -0.000021523008 0.000072705280 0.000028433961 -0.000043099721 0.000014360724 # # The atomic numbers and current coordinates in Bohr # 6 2.3703954 -0.1651194 0.4670557 6 0.6244121 -2.3149509 -0.3431616 6 -2.0569278 -1.2859578 0.0884502 6 -1.7932022 1.6093409 0.2505151 6 0.9572467 2.1759662 -0.4424772 1 4.2547410 -0.3279597 -0.3452135 1 2.5424148 -0.1255682 2.5217455 1 0.9699948 -4.0479168 0.7122810 1 0.9164144 -2.7164515 -2.3442578 1 -2.8470130 -2.0337184 1.8372841 1 -3.3119226 -1.8405746 -1.4465563 1 -2.1702788 2.2491381 2.1728818 1 -3.1105539 2.5739965 -1.0028484 1 1.6415786 3.9116989 0.4268932 1 1.1549780 2.3508701 -2.4877364