diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz index f6adf3e26727837b81cec4493da0b05db7feccae..bce84df00adc4ba84de0a0a71fced3c0304b3ae1 100644 --- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz +++ b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz @@ -43,3 +43,18 @@ O 12.2353220000 1.3766420000 10.8698800000 H 12.4752917518 2.2561254118 11.2121163217 H 11.9031806595 1.5481019598 9.9671120050 + 3 + i = 10, E = -17.1646204237 + O 12.2353220000 1.3766420000 10.8698800000 + H 12.4755864059 2.2562726297 11.2125118440 + H 11.9026358443 1.5480115451 9.9673498890 + 3 + i = 11, E = -17.1646204766 + O 12.2353220000 1.3766420000 10.8698800000 + H 12.4754906682 2.2560912723 11.2123985687 + H 11.9026556670 1.5480524898 9.9673305122 + 3 + i = 12, E = -17.1646347711 + O 12.2353220000 1.3766420000 10.8698800000 + H 12.4754916182 2.2560930719 11.2123996927 + H 11.9026554703 1.5480520836 9.9673307045